inchikey smiles formula mw_average mw_exact logp_crippen tpsa hbd hba rotatable_bonds lipinski_violations veber_pass heavy_atoms ring_count fsp3 murcko_scaffold np_likeness ik_recomputed ik_match AAHQQIFXAQHGBD-WBMJQRKESA-N COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O C16H16O6 304.2980 304.094688 0.9821 104.0600 3 6 1 0 true 22 3 0.3750 O=C1C2=C(CCCC2)C(=O)c2ccccc21 2.3112 AAHQQIFXAQHGBD-WBMJQRKESA-N true AAKHKGPJPZLUOV-ZGNZLWFWSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC C63H96O6 949.4550 948.720691 18.1977 78.9000 0 6 46 2 false 69 0 0.5397 0.5728 AAKHKGPJPZLUOV-ZGNZLWFWSA-N true AANMVENRNJYEMK-UHFFFAOYSA-N CC(C)C1C=CC(=O)CC1 C9H14O 138.2100 138.104465 2.1777 17.0700 0 1 1 0 true 10 1 0.6667 O=C1C=CCCC1 2.8497 AANMVENRNJYEMK-UHFFFAOYSA-N true AAOPKIFUFWCDQZ-KEQINOFFSA-N Oc1cc(O)c(C[C@H](O)[C@H](c2ccc(O)c(O)c2)c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)c(O)c1 C30H28O12 580.5420 580.158076 2.8096 231.7600 11 12 6 3 false 42 5 0.2000 c1ccc(CCC(c2ccccc2)c2cccc3c2OC(c2ccccc2)CC3)cc1 1.6547 AAOPKIFUFWCDQZ-KEQINOFFSA-N true AAOSWSAWOSLAGJ-WQEUPIJZSA-N CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C25H40O12 532.5830 532.251977 -1.7242 195.6000 7 12 7 3 false 37 3 0.8000 O=C1C=CC(C=CCOC2CC(OC3CCCCO3)CCO2)CC1 2.5945 AAOSWSAWOSLAGJ-WQEUPIJZSA-N true AAPBNQSLXVWXNI-XEHLOKGQSA-N C=C1[C@@]23C(=O)O[C@H](C)[C@]24O[C@@]2(C(=C)[C@]5(C[C@H](O)C(=O)OC5(C)C)C[C@@H](OC(C)=O)[C@]32C)C(OC(C)=O)[C@@]1(C)OC4=O C29H34O12 574.5790 574.205027 1.2136 160.9600 1 12 2 2 false 41 6 0.6897 C=C1C2(CCC(=O)OC2)CCC2C13CC1OC(=O)C4(COC(=O)C24C1=C)O3 1.8988 AAPBNQSLXVWXNI-XEHLOKGQSA-N true AAULQOBOWPLXLU-JSGCOSHPSA-N CC(C)(O)[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1O C15H14O5 274.2720 274.084124 0.8503 83.8300 2 5 1 0 true 20 3 0.3333 O=C1C2=C(OCC2)C(=O)c2ccccc21 1.6747 AAULQOBOWPLXLU-JSGCOSHPSA-N true AAWZDTNXLSGCEK-LNVDRNJUSA-N O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 C7H12O6 192.1670 192.063388 -2.3214 118.2200 5 5 1 0 true 13 1 0.8571 C1CCCCC1 2.2486 AAWZDTNXLSGCEK-LNVDRNJUSA-N true ABBKOIZWGCVCKE-UHFFFAOYSA-N CC(C)c1ccc(NC(N)=O)cc1 C10H14N2O 178.2350 178.110613 2.3006 55.1200 2 1 2 0 true 13 1 0.3000 c1ccccc1 -1.3288 ABBKOIZWGCVCKE-UHFFFAOYSA-N true ABFCOJLLBHXNOU-UHFFFAOYSA-N OCCc1ccccc1O C8H10O2 138.1660 138.068080 0.9270 40.4600 2 2 2 0 true 10 1 0.2500 c1ccccc1 0.8029 ABFCOJLLBHXNOU-UHFFFAOYSA-N true ABHHIGWFFMCQOC-UHFFFAOYSA-N O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1 C27H48N6O8 584.7150 584.353362 0.7519 197.4800 6 8 0 2 false 41 1 0.7778 O=C1CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN1 0.1226 ABHHIGWFFMCQOC-UHFFFAOYSA-N true ABOLXXZAJIAUGR-JPMMFUSZSA-N CC(C)Cc1ccc(C(C)C(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1 C19H26O8 382.4090 382.162768 0.4240 133.5200 4 7 6 0 true 27 2 0.5789 O=C(Cc1ccccc1)OC1CCCCO1 1.0492 ABOLXXZAJIAUGR-JPMMFUSZSA-N true ABPLMHZTKLXXOR-UHFFFAOYSA-N CCOC(=O)c1ccc(OCC(O)C(C)(C)O)cc1 C14H20O5 268.3090 268.131074 1.3739 75.9900 2 5 6 0 true 19 1 0.5000 c1ccccc1 0.4958 ABPLMHZTKLXXOR-UHFFFAOYSA-N true ABRIMXGLNHCLIP-UHFFFAOYSA-N O=C1CCCC=CCCCCCCCCCC1 C16H28O 236.3990 236.214016 5.1966 17.0700 0 1 0 1 true 17 1 0.8125 O=C1CCCC=CCCCCCCCCCC1 0.4950 ABRIMXGLNHCLIP-UHFFFAOYSA-N true ABVCUBUIXWJYSE-CWVBCOCOSA-O OC[C@H]1O[C@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O C21H21O10+ 433.3890 433.112923 0.6764 171.3700 7 9 4 1 false 31 4 0.2857 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 2.0032 ABVCUBUIXWJYSE-CWVBCOCOSA-O true ABVCUBUIXWJYSE-GQUPQBGVSA-O OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C21H21O10+ 433.3890 433.112923 0.6764 171.3700 7 9 4 1 false 31 4 0.2857 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 2.0032 ABVCUBUIXWJYSE-GQUPQBGVSA-O true ACGHJVZDNQZJOV-BMOJZYMJSA-N COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C C32H41N3O7 579.6940 579.294451 4.8456 102.7000 1 7 5 1 true 42 6 0.5625 O=C1C2Cc3c4n(c5ccccc35)COOCCC4N2C(=O)C2CCCN12 1.4292 ACGHJVZDNQZJOV-BMOJZYMJSA-N true ACNHBCIZLNNLRS-UBGQALKQSA-N CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O C27H33NO4 435.5640 435.240959 3.9567 82.5500 3 4 1 0 true 32 6 0.5926 O=C1C=C2C(CCC3C2CCC2Cc4c([nH]c5ccccc45)C23)OC1 2.6645 ACNHBCIZLNNLRS-UBGQALKQSA-N true ACSFOIGNUQUIGE-AIPUTVCKSA-N C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO C21H32O5 364.4820 364.224974 1.8615 94.8300 3 5 2 0 true 26 4 0.9048 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 2.5197 ACSFOIGNUQUIGE-AIPUTVCKSA-N true ACZGCWSMSTYWDQ-UHFFFAOYSA-N O=C1Cc2ccccc2O1 C8H6O2 134.1340 134.036779 1.1481 26.3000 0 2 0 0 true 10 2 0.1250 O=C1Cc2ccccc2O1 0.7614 ACZGCWSMSTYWDQ-UHFFFAOYSA-N true ADBBBTOFKUSIAE-MYMCGMNMSA-N C[C@H]1CC[C@@H]2[C@H]3[C@@H]1OC(C)(C)[C@@H]3CC[C@@]2(C)O C15H26O2 238.3710 238.193280 2.9871 29.4600 1 2 0 0 true 17 3 1.0000 C1CC2CCCC3OCC(C1)C23 2.7465 ADBBBTOFKUSIAE-MYMCGMNMSA-N true ADCNXGARWPJRBV-UVCQAILXSA-N CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN C38H74NO8P 703.9830 703.515205 10.6624 134.3800 2 8 37 2 false 48 0 0.8947 0.8087 ADCNXGARWPJRBV-UVCQAILXSA-N true ADDLXGZBTXNVDS-OFNFSOOGSA-N COC(=O)[C@H](O)[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)[C@@]2(O)C(=O)[C@]1(C)C1CC[C@]3(C)C(CC(=O)O[C@H]3c3ccoc3)[C@]13O[C@@H]32 C31H40O11 588.6500 588.257062 2.5155 162.1000 2 11 5 2 false 42 6 0.7419 O=C1CC2C(CCC3C4CCCC(C4=O)C4OC324)C(c2ccoc2)O1 2.7355 ADDLXGZBTXNVDS-OFNFSOOGSA-N true ADFCQWZHKCXPAJ-GFCCVEGCSA-N Oc1ccc([C@H]2COc3cc(O)ccc3C2)cc1 C15H14O3 242.2740 242.094294 2.8165 49.6900 2 3 1 0 true 18 3 0.2000 c1ccc(C2COc3ccccc3C2)cc1 1.0746 ADFCQWZHKCXPAJ-GFCCVEGCSA-N true ADFWQBGTDJIESE-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O C22H36O3 348.5270 348.266445 6.7241 57.5300 2 2 15 1 false 25 1 0.6818 c1ccccc1 0.5098 ADFWQBGTDJIESE-UHFFFAOYSA-N true ADPBTBPPIIKLEH-UHFFFAOYSA-N COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1 C15H14O6 290.2710 290.079038 2.4856 107.2200 4 5 3 0 true 21 2 0.1333 c1ccc(-c2ccccc2)cc1 0.8454 ADPBTBPPIIKLEH-UHFFFAOYSA-N true ADRLTOBBIQLHMD-ZETCQYMHSA-N COc1cc2oc(C[C@H](C)O)c(CO)c(=O)c2cc1O C14H16O6 280.2760 280.094688 0.9228 100.1300 3 6 4 0 true 20 2 0.3571 O=c1ccoc2ccccc12 1.2987 ADRLTOBBIQLHMD-ZETCQYMHSA-N true ADVGKWPZRIDURE-UHFFFAOYSA-N CC(=O)Nc1ccccc1O C8H9NO2 151.1650 151.063329 1.3506 49.3300 2 2 1 0 true 11 1 0.1250 c1ccccc1 -0.9188 ADVGKWPZRIDURE-UHFFFAOYSA-N true ADYWCMPUNIVOEA-GPJPVTGXSA-N CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO C40H77O10P 749.0200 748.525435 10.4470 148.8200 3 9 39 2 false 51 0 0.9000 0.8508 ADYWCMPUNIVOEA-GPJPVTGXSA-N true AEAMHDRXCYEOCU-HUESYALOSA-N CCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C C44H86NO8P 788.1450 787.609105 11.9482 111.1900 0 8 41 2 false 54 0 0.9091 0.6136 AEAMHDRXCYEOCU-HUESYALOSA-N true AEBORMNUOJEQOL-OWDFILOBSA-N C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 C25H30O13 538.5020 538.168641 -0.4196 212.6700 7 12 7 3 false 38 4 0.5200 O=C(C=Cc1ccccc1)OCC1CCCC(OC2OC=CC3CCCC32)O1 2.3280 AEBORMNUOJEQOL-OWDFILOBSA-N true AEDDIBAIWPIIBD-ZJKJAXBQSA-N O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12 C19H18O11 422.3420 422.084911 -0.7165 201.2800 8 11 2 2 false 30 4 0.3158 O=c1c2ccccc2oc2ccc(C3CCCCO3)cc12 1.9994 AEDDIBAIWPIIBD-ZJKJAXBQSA-N true AEKPZNDJHWFONI-LJQANCHMSA-N COC(=O)[C@]1(Cc2ccc(O)cc2)OC(=O)C(O)=C1c1ccc(O)cc1 C19H16O7 356.3300 356.089603 2.0782 113.2900 3 7 4 0 true 26 3 0.1579 O=C1C=C(c2ccccc2)C(Cc2ccccc2)O1 1.3079 AEKPZNDJHWFONI-LJQANCHMSA-N true AEMFNILZOJDQLW-QAGGRKNESA-N C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 C19H26O2 286.4150 286.193280 4.0874 34.1400 0 2 0 0 true 21 4 0.7895 O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1 2.1422 AEMFNILZOJDQLW-QAGGRKNESA-N true AEMJYCSNLLNNGR-BXMQGGDASA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3cc(O)c(O)cc3O)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C29H36O16 640.5910 640.200335 -1.3103 265.5200 10 16 10 3 false 45 4 0.4828 O=C(C=Cc1ccccc1)OC1COC(OCCc2ccccc2)CC1OC1CCCCO1 1.9274 AEMJYCSNLLNNGR-BXMQGGDASA-N true AEMRFAOFKBGASW-UHFFFAOYSA-N O=C(O)CO C2H4O3 76.0510 76.016044 -0.9367 57.5300 2 2 1 0 true 5 0 0.5000 0.9062 AEMRFAOFKBGASW-UHFFFAOYSA-N true AENKZYZZDBGGBR-UHFFFAOYSA-N CCCn1c(=O)ccc(=O)n1-c1c(C)cccc1C C15H18N2O2 258.3210 258.136828 2.0260 44.0000 0 2 3 0 true 19 2 0.3333 O=c1ccc(=O)n(-c2ccccc2)[nH]1 -0.5577 AENKZYZZDBGGBR-UHFFFAOYSA-N true AEPMKZIOUKHDOO-MCIGGMRASA-N CC(O)C(C)CCCCC[C@H]1C=CC(=O)O1 C13H22O3 226.3160 226.156895 2.4354 46.5300 1 3 7 0 true 16 1 0.7692 O=C1C=CCO1 2.7108 AEPMKZIOUKHDOO-MCIGGMRASA-N true AEPMKZIOUKHDOO-SRVKXCTJSA-N C[C@H](O)[C@@H](C)CCCCC[C@H]1C=CC(=O)O1 C13H22O3 226.3160 226.156895 2.4354 46.5300 1 3 7 0 true 16 1 0.7692 O=C1C=CCO1 2.7108 AEPMKZIOUKHDOO-SRVKXCTJSA-N true AERBNCYCJBRYDG-KSZLIROESA-N CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO C18H39NO3 317.5140 317.292994 3.1190 86.7100 4 4 16 0 false 22 0 1.0000 1.2508 AERBNCYCJBRYDG-KSZLIROESA-N true AERBNCYCJBRYDG-RCCFBDPRSA-N CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@@H](N)CO C18H39NO3 317.5140 317.292994 3.1190 86.7100 4 4 16 0 false 22 0 1.0000 1.2508 AERBNCYCJBRYDG-RCCFBDPRSA-N true AEUXTKXETORMQZ-SECBINFHSA-N COc1c(O)ccc2c1C(=O)O[C@H](CCCO)C2 C13H16O5 252.2660 252.099774 1.2548 75.9900 2 5 4 0 true 18 2 0.4615 O=C1OCCc2ccccc21 2.1006 AEUXTKXETORMQZ-SECBINFHSA-N true AEUXTKXETORMQZ-UHFFFAOYSA-N COc1c(O)ccc2c1C(=O)OC(CCCO)C2 C13H16O5 252.2660 252.099774 1.2548 75.9900 2 5 4 0 true 18 2 0.4615 O=C1OCCc2ccccc21 2.1006 AEUXTKXETORMQZ-UHFFFAOYSA-N true AEWHYWSPVRZHCT-NNYIDDMCSA-N CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O C25H42N7O17P3S 837.6320 837.157074 -0.6793 363.6300 9 18 20 3 false 53 3 0.6800 c1ncc2ncn(C3CCCO3)c2n1 0.5192 AEWHYWSPVRZHCT-NNYIDDMCSA-N true AFDVDYAFHXSLEK-OPQRZYFNSA-N C=C(C)[C@H]1C[C@H](C(C)(C)O)[C@H]1c1cccc2c1C(=O)C[C@@H]1CC[C@@]3(O)C4=C[C@@H](O)[C@@H](C(=C)C)C[C@H]4CC[C@]3(C)[C@@]1(C)C(=O)N2 C38H51NO5 601.8280 601.376724 6.7252 106.8600 4 5 4 2 true 44 6 0.6316 O=C1CC2CCC3C4=CCCCC4CCC3C2C(=O)Nc2cccc(C3CCC3)c21 1.9729 AFDVDYAFHXSLEK-OPQRZYFNSA-N true AFFNTHHWHDBPDH-UHFFFAOYSA-N CC(COCO)C(C)C(O)C1C(C)CCC2C3CCC(O)C(CN)C3C(=O)CC21 C23H41NO5 411.5830 411.298473 1.7992 113.0100 4 6 7 0 true 29 3 0.9565 O=C1CC2CCCCC2C2CCCCC12 1.9073 AFFNTHHWHDBPDH-UHFFFAOYSA-N true AFFSZNHAULCEKY-LCWUYFNPSA-N CO[C@H]1/C=C/C=C(/C)C(=O)NC2=CC(=O)C(=O)C(=C2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O C28H38N2O9 546.6170 546.257731 2.3200 174.4800 4 9 3 1 false 39 2 0.5000 O=C1C=CC=CCCC=CCCCCCCC2=CC(=CC(=O)C2=O)N1 2.4853 AFFSZNHAULCEKY-LCWUYFNPSA-N true AFSDNFLWKVMVRB-UHFFFAOYSA-N O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 C14H6O8 302.1940 302.006267 1.3128 141.3400 4 8 0 0 false 22 4 0.0000 O=c1oc2cccc3c(=O)oc4cccc1c4c23 1.0712 AFSDNFLWKVMVRB-UHFFFAOYSA-N true AFSIMBWBBOJPJG-UHFFFAOYSA-N C=COC(=O)CCCCCCCCCCCCCCCCC C20H38O2 310.5220 310.287180 6.9346 26.3000 0 2 17 1 false 22 0 0.8500 0.5510 AFSIMBWBBOJPJG-UHFFFAOYSA-N true AGFXMCRWNUKADM-UHFFFAOYSA-N Cc1cc2c3c(c1)C(C)(C)C=C3C(=O)CC2C C16H18O 226.3190 226.135765 3.7459 17.0700 0 1 0 0 true 17 3 0.4375 O=C1CCc2cccc3c2C1=CC3 1.0713 AGFXMCRWNUKADM-UHFFFAOYSA-N true AGJBLWCLQCKRJP-LJQANCHMSA-N CCN(CC)CCOC(=O)[C@H](c1ccccc1)C1CCCCC1 C20H31NO2 317.4730 317.235479 4.2355 29.5400 0 3 8 0 true 23 2 0.6500 c1ccc(CC2CCCCC2)cc1 -0.6752 AGJBLWCLQCKRJP-LJQANCHMSA-N true AGNFNBVQRBKCLS-YRACVBSFSA-N CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC C69H130O6 1055.7930 1054.986742 23.0023 78.9000 0 6 63 2 false 75 0 0.8986 0.4008 AGNFNBVQRBKCLS-YRACVBSFSA-N true AGPCTJAQZVDMOF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC=Cc1cc(O)cc(O)c1 C27H46O2 402.6630 402.349781 9.1527 40.4600 2 2 19 1 false 29 1 0.7037 c1ccccc1 0.7775 AGPCTJAQZVDMOF-UHFFFAOYSA-N true AGPKZVBTJJNPAG-WHFBIAKZSA-N CC[C@H](C)[C@H](N)C(=O)O C6H13NO2 131.1750 131.094629 0.4444 63.3200 2 2 3 0 true 9 0 0.8333 0.9046 AGPKZVBTJJNPAG-WHFBIAKZSA-N true AGSHIDBRPZRUMH-HPUSYDDDSA-N C=C(C)[C@H]1CC[C@]23C=C(C)[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)C3 C20H30O2 302.4580 302.224580 5.2062 37.3000 1 1 4 1 true 22 3 0.7500 C1=CC23CCCCC2CCC1C3 2.9452 AGSHIDBRPZRUMH-HPUSYDDDSA-N true AGWKGKUGJDMKMT-UHFFFAOYSA-N Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 C24H19N 321.4230 321.151750 6.2698 26.0200 1 1 3 1 true 25 4 0.0000 c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1 -0.0517 AGWKGKUGJDMKMT-UHFFFAOYSA-N true AHDDLLGEPRMYMZ-ARZYGJECSA-N C/C1=C/CC/C([C@H](C)CCCC(C)C)=C\C2C1OC(=O)[C@H]2C C20H32O2 304.4740 304.240230 5.2930 26.3000 0 2 5 1 true 22 2 0.7500 O=C1CC2C=CCCC=CC2O1 2.0837 AHDDLLGEPRMYMZ-ARZYGJECSA-N true AHLPHDHHMVZTML-BYPYZUCNSA-N NCCC[C@H](N)C(=O)O C5H12N2O2 132.1630 132.089878 -0.8628 89.3400 3 3 4 0 true 9 0 0.8000 1.5940 AHLPHDHHMVZTML-BYPYZUCNSA-N true AHMYWLVSCSDIAQ-WDQVFQSZSA-N C[C@@]12CCC[C@]3(C)C4=CC(=O)OC[C@H]4[C@H](O)[C@@H](OC1=O)[C@@H]23 C16H20O5 292.3310 292.131074 1.1984 72.8300 1 5 0 0 true 21 4 0.7500 O=C1C=C2C(CO1)CC1OC(=O)C3CCCC2C13 2.8352 AHMYWLVSCSDIAQ-WDQVFQSZSA-N true AHTIKTYAZWVOGR-UHFFFAOYSA-N COc1ccc(OC)c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1Br C23H25BrN2O3 457.3680 456.104855 5.6882 59.5900 2 5 3 1 true 29 4 0.3478 O=C1CCCC2=C1C(c1ccccc1)Nc1ccccc1N2 -0.3094 AHTIKTYAZWVOGR-UHFFFAOYSA-N true AHTRGGWSBFOEEG-BXDNVMCDSA-N COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1 C25H32O13 540.5180 540.184291 -1.3674 201.6700 6 13 10 3 false 38 3 0.5200 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 1.8609 AHTRGGWSBFOEEG-BXDNVMCDSA-N true AHXHRRAHHBWGJJ-UHFFFAOYSA-N CC(CO)CCc1c(O)cc(O)c2c1OCC(c1ccc(O)cc1O)C2=O C20H22O7 374.3890 374.136553 2.4289 127.4500 5 7 5 0 true 27 3 0.3500 O=C1c2ccccc2OCC1c1ccccc1 2.1607 AHXHRRAHHBWGJJ-UHFFFAOYSA-N true AIFRHYZBTHREPW-UHFFFAOYSA-N c1ccc2c(c1)[nH]c1cnccc12 C11H8N2 168.1990 168.068748 2.7161 28.6800 1 1 0 0 true 13 3 0.0000 c1ccc2c(c1)[nH]c1cnccc12 -0.1315 AIFRHYZBTHREPW-UHFFFAOYSA-N true AIONOLUJZLIMTK-AWEZNQCLSA-N COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O C16H14O6 302.2820 302.079038 2.5185 96.2200 3 6 2 0 true 22 3 0.1875 O=C1CC(c2ccccc2)Oc2ccccc21 1.7127 AIONOLUJZLIMTK-AWEZNQCLSA-N true AIRGVOJFWBISSO-FBLTZUPUSA-N O=C1C[C@@H](O)C2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](O)CC[C@H]2O C20H20O6 356.3740 356.125988 1.3890 96.2200 3 6 0 0 true 26 5 0.4500 O=C1CCC2(Oc3cccc4cccc(c34)O2)C2CCCCC12 1.5968 AIRGVOJFWBISSO-FBLTZUPUSA-N true AJEFLORKFONMBD-PSDJQMKZSA-N CC[C@H]1/C=C/[C@H](O)[C@H](C=C(C)C)OC(=O)[C@]2(C)C=CC(=O)NC3=C2C(=O)c2c(cc(C)c(O)c2C(=O)CC1)C3=O C31H33NO8 547.6040 547.220617 3.8238 147.0700 3 8 2 1 false 40 4 0.3871 O=C1C=CC2C(=O)OCCC=CCCCC(=O)c3cccc4c3C(=O)C2=C(N1)C4=O 2.3605 AJEFLORKFONMBD-PSDJQMKZSA-N true AJFJHVAIVJZVEW-ZETCQYMHSA-N COC(=O)c1cc(O)cc2oc(C[C@H](C)O)c(CO)c(=O)c12 C15H16O7 308.2860 308.089603 0.7008 117.2000 3 7 4 0 true 22 2 0.3333 O=c1ccoc2ccccc12 1.2961 AJFJHVAIVJZVEW-ZETCQYMHSA-N true AJFPOVBARCSOLH-CIAJSWIGSA-N C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)CCC(O)[C@@H]2C C15H22O2 234.3390 234.161980 2.8750 37.3000 1 2 1 0 true 17 2 0.6667 O=C1C=C2CCCCC2CC1 3.1791 AJFPOVBARCSOLH-CIAJSWIGSA-N true AJNQUIUDKQWUQR-DWXHYHOXSA-N C/C=C(\C)C(=O)O[C@H]1c2cc(C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CCC(=O)O)oc2[C@H](C)[C@@H](CC(=O)OC)C1(C)C C32H38O10 582.6460 582.246497 6.2983 142.4800 1 9 9 2 false 42 4 0.5000 O=C1C=C(c2cc3c(o2)CCCC3)CC(c2ccoc2)O1 2.1660 AJNQUIUDKQWUQR-DWXHYHOXSA-N true AJPADPZSRRUGHI-RFZPGFLSSA-N CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O C5H11O7P 214.1100 214.024239 -1.5935 124.2900 4 5 5 0 true 13 0 0.8000 1.6019 AJPADPZSRRUGHI-RFZPGFLSSA-N true AJUFJWUHEGAOEN-OJLOEHOFSA-N CCCCCC[C@H](C)/C=C(\C)C(=O)O[C@]1(C)C(=O)C2=COC(c3c(C)cccc3O)=CC2=C(Br)C1=O C29H33BrO6 557.4810 556.146051 6.6111 89.9000 1 6 9 2 true 36 3 0.4138 O=C1C=C2C=C(c3ccccc3)OC=C2C(=O)C1 1.7055 AJUFJWUHEGAOEN-OJLOEHOFSA-N true AJXRWZCVCLQXAV-IBDIHCAMSA-N C[C@]1(C(=O)O)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@H]23)C1 C19H28O4 320.4290 320.198759 4.1048 74.6000 2 3 1 0 true 23 3 0.7895 C=C1C(=O)CCC2C1CCC1CCCCC12 3.0364 AJXRWZCVCLQXAV-IBDIHCAMSA-N true AJYKBYFVDNGNQI-ZANVPECISA-N Cc1cc2c(c(C)c1CCOS(=O)(=O)O)C(=O)[C@@H](C)[C@@H]2O C14H18O6S 314.3590 314.082409 1.5311 100.9000 2 5 4 0 true 21 2 0.5000 O=C1CCc2ccccc21 2.0557 AJYKBYFVDNGNQI-ZANVPECISA-N true AKCNIDZVBDSVNW-VDHPRTRFSA-N CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCCC C41H76O5 649.0540 648.569276 12.2889 72.8300 1 5 36 2 false 46 0 0.8537 0.6789 AKCNIDZVBDSVNW-VDHPRTRFSA-N true AKENCGNASJPQNR-LNNZMUSMSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O C23H22O12 490.4170 490.111126 0.3263 196.3500 6 12 5 2 false 35 4 0.3043 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.0274 AKENCGNASJPQNR-LNNZMUSMSA-N true AKEUNCKRJATALU-UHFFFAOYSA-N O=C(O)c1c(O)cccc1O C7H6O4 154.1210 154.026609 0.7960 77.7600 3 3 1 0 true 11 1 0.0000 c1ccccc1 0.6225 AKEUNCKRJATALU-UHFFFAOYSA-N true AKOUXCHVUHZABX-UHFFFAOYSA-N CCCCC1=CC(=O)C=C(CCCC)C1=O C14H20O2 220.3120 220.146330 3.3714 34.1400 0 2 6 0 true 16 1 0.5714 O=C1C=CC(=O)C=C1 1.0692 AKOUXCHVUHZABX-UHFFFAOYSA-N true AKPLHCDWDRPJGD-UHFFFAOYSA-N O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1 C15H11ClN2O 270.7190 270.055991 3.1295 41.4600 1 2 1 0 true 19 3 0.0667 O=C1CN=C(c2ccccc2)c2ccccc2N1 -0.5137 AKPLHCDWDRPJGD-UHFFFAOYSA-N true AKSFJIXKSLGFLQ-AGZNNSGRSA-N C/C1=C2\CC[C@H](C)[C@@H]2[C@@H](O)[C@@]2(C)CC[C@]3(C)CCC(C)(C)C[C@H]3[C@@H]2CC1 C25H42O 358.6100 358.323566 6.7526 20.2300 1 1 0 1 true 26 4 0.9200 C1=C2CCCC2CC2CCC3CCCCC3C2CC1 2.6158 AKSFJIXKSLGFLQ-AGZNNSGRSA-N true AKWGRDPPGYFWIW-IYYSTRLISA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC C42H75O10P 771.0260 770.509785 10.5552 148.8200 3 9 38 2 false 53 0 0.7619 0.9387 AKWGRDPPGYFWIW-IYYSTRLISA-N true ALDGBHHVYHPHIJ-UHFFFAOYSA-N C=CCCCCC1CCC2CCC(CCCCC=C)N12 C19H33N 275.4800 275.261300 5.4746 3.2400 0 1 10 1 true 20 2 0.7895 C1CC2CCCN2C1 0.7220 ALDGBHHVYHPHIJ-UHFFFAOYSA-N true ALFAUJVLIRDQGD-MMTROXRISA-N CC1(C)CCC2=C1C[C@@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@@]21C C20H28O2 300.4420 300.208930 4.1894 37.3000 1 2 0 0 true 22 4 0.7500 O=C1C=C2CCC3C4=C(CCC4)CCC3C2CC1 2.4951 ALFAUJVLIRDQGD-MMTROXRISA-N true ALGDHWVALRSLBT-UHFFFAOYSA-N COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1 C20H20O7 372.3730 372.120903 3.5030 76.3600 0 7 6 0 true 27 3 0.2500 O=c1cc(-c2ccccc2)oc2ccccc12 0.7680 ALGDHWVALRSLBT-UHFFFAOYSA-N true ALHPDGJOEFXLIT-OBVQIYJMSA-N C=C[C@]1(C)CC[C@@H]2[C@@](C)(CC(=O)O)[C@H]3[C@H](C[C@@]2(C)O1)OC(=O)C3(C)C C20H30O5 350.4550 350.209324 3.5689 72.8300 1 4 3 0 true 25 3 0.8000 O=C1CC2CC3CCCOC3CC2O1 3.0291 ALHPDGJOEFXLIT-OBVQIYJMSA-N true ALKYEXCSBFPRPV-ALXWUKCCSA-N CC(C)[C@@H]1N[C@@H](C(C)(O)C[C@@H]2C(=O)N[C@@](C)(O)c3nc4ccccc4c(=O)n32)N(c2ccccc2)C1=O C27H31N5O5 505.5750 505.232519 1.3606 136.7900 4 7 5 1 true 37 5 0.4074 O=C1NCc2nc3ccccc3c(=O)n2C1CCC1NCC(=O)N1c1ccccc1 0.3908 ALKYEXCSBFPRPV-ALXWUKCCSA-N true ALPCEXCHMFUSAN-LURJTMIESA-N C[C@H]1CC(=O)c2c(O)cccc2C1=O C11H10O3 190.1980 190.062994 1.7974 54.3700 1 3 0 0 true 14 2 0.2727 O=C1CCC(=O)c2ccccc21 1.6235 ALPCEXCHMFUSAN-LURJTMIESA-N true ALRHLSYJTWAHJZ-UHFFFAOYSA-N O=C(O)CCO C3H6O3 90.0780 90.031694 -0.5466 57.5300 2 2 2 0 true 6 0 0.6667 1.0518 ALRHLSYJTWAHJZ-UHFFFAOYSA-N true ALVVVGFCZNOOFD-UHFFFAOYSA-N O=C1CCCCCCCCCCC(=NO)CCCO1 C15H27NO3 269.3850 269.199094 4.0546 58.8900 1 4 0 0 true 19 1 0.8667 N=C1CCCCCCCCCCC(=O)OCCC1 0.4500 ALVVVGFCZNOOFD-UHFFFAOYSA-N true ALYLMNAEGJISEJ-ZDUSSCGKSA-N Oc1ccc(O)c2c1[C@@H](O)CCC21Oc2cccc3cccc(c23)O1 C20H16O5 336.3430 336.099774 3.7024 79.1500 3 5 0 0 true 25 5 0.2000 c1ccc2c(c1)CCCC21Oc2cccc3cccc(c23)O1 1.4941 ALYLMNAEGJISEJ-ZDUSSCGKSA-N true ALYNCZNDIQEVRV-UHFFFAOYSA-N Nc1ccc(C(=O)O)cc1 C7H7NO2 137.1380 137.047678 0.9670 63.3200 2 2 1 0 true 10 1 0.0000 c1ccccc1 -0.0709 ALYNCZNDIQEVRV-UHFFFAOYSA-N true ALZVPLKYDKJKQU-XVKPBYJWSA-N C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O C12H16N2O4 252.2700 252.111007 -0.1487 112.6500 4 4 5 0 true 18 1 0.3333 c1ccccc1 0.2412 ALZVPLKYDKJKQU-XVKPBYJWSA-N true AMBUOMWGQGABQI-JWVBYZEHSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC C35H64O5 564.8920 564.475375 9.9483 72.8300 1 5 30 2 false 40 0 0.8286 0.9396 AMBUOMWGQGABQI-JWVBYZEHSA-N true AMGZEEWYBXDHSG-UHFFFAOYSA-N COc1c(-c2ccccc2)cc(OC)c2c1oc1cc(O)c(OCC=C(C)C)cc12 C25H24O5 404.4620 404.162374 6.3208 61.0600 1 5 6 1 true 30 4 0.2000 c1ccc(-c2ccc3c(c2)oc2ccccc23)cc1 1.2875 AMGZEEWYBXDHSG-UHFFFAOYSA-N true AMKBZANFPJYUOK-LRGNLBRXSA-N COc1cc(C[C@]23C[C@@H]4CC(=O)[C@@]2(O)C[C@@](c2ccccc2)(O4)O3)oc(=O)c1 C21H20O7 384.3840 384.120903 1.6958 95.2000 1 7 4 0 true 28 5 0.4286 O=C1CC2CC3(Cc4cccc(=O)o4)OC(c4ccccc4)(CC13)O2 1.4456 AMKBZANFPJYUOK-LRGNLBRXSA-N true AMKYESDOVDKZKV-UHFFFAOYSA-N Cc1cc(O)cc(O)c1C(=O)O C8H8O4 168.1480 168.042259 1.1044 77.7600 3 3 1 0 true 12 1 0.1250 c1ccccc1 1.2692 AMKYESDOVDKZKV-UHFFFAOYSA-N true AMOGMTLMADGEOQ-BSJQODTGSA-N C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(OC3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O C20H24O11 440.4010 440.131862 -2.3987 169.0500 4 11 0 1 false 31 6 0.8500 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 3.0751 AMOGMTLMADGEOQ-BSJQODTGSA-N true AMQIPHZFLIDOCB-UHFFFAOYSA-N OCCc1cccc(O)c1 C8H10O2 138.1660 138.068080 0.9270 40.4600 2 2 2 0 true 10 1 0.2500 c1ccccc1 0.8230 AMQIPHZFLIDOCB-UHFFFAOYSA-N true AMQJEAYHLZJPGS-UHFFFAOYSA-N CCCCCO C5H12O 88.1500 88.088815 1.1689 20.2300 1 1 3 0 true 6 0 1.0000 1.0733 AMQJEAYHLZJPGS-UHFFFAOYSA-N true 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AYPZPAWTWLZVCJ-UHFFFAOYSA-N true AYQZTSSHVBADHQ-QPDGZOPTSA-N C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=CC(=O)OC5O)[C@]4(C)CC[C@@H]3[C@@](C)(C2=O)[C@@H](CC(=O)OC)C1(C)C C32H40O10 584.6620 584.262147 3.3647 142.5000 1 10 5 1 false 42 5 0.6562 O=C1C=C(C2OC(=O)CC3C4=CC5CCCC(C5=O)C4CCC32)CO1 3.0719 AYQZTSSHVBADHQ-QPDGZOPTSA-N true AYWMCYRRZYTPMX-AEGPPILISA-N CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)C=O C15H22O3 250.3380 250.156895 2.2780 54.3700 1 3 1 0 true 18 2 0.7333 O=C1C=CCC2CCCCC12 2.8659 AYWMCYRRZYTPMX-AEGPPILISA-N true AYXPYQRXGNDJFU-QTPLKFIXSA-N C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]2(C)O)C1(C)C C15H26O 222.3720 222.198365 3.4657 20.2300 1 1 0 0 true 16 3 1.0000 C1CC2CCCC2C2CC2C1 3.1250 AYXPYQRXGNDJFU-QTPLKFIXSA-N true AYXYPKUFHZROOJ-ZETCQYMHSA-N CC(C)C[C@H](CN)CC(=O)O C8H17NO2 159.2290 159.125929 1.0821 63.3200 2 2 5 0 true 11 0 0.8750 1.1876 AYXYPKUFHZROOJ-ZETCQYMHSA-N true AZDCVMCXGLWYHN-UHFFFAOYSA-N N=C(N)NCCCC(NC(=O)C1CC(O)CN1)C(=O)O C11H21N5O4 287.3200 287.159354 -2.4581 160.5600 7 5 7 1 false 20 1 0.7273 C1CCNC1 0.6751 AZDCVMCXGLWYHN-UHFFFAOYSA-N true AZOCECCLWFDTAP-IUCAKERBSA-N C=C(C)[C@H]1CC[C@H](C)C(=O)C1 C10H16O 152.2370 152.120115 2.5678 17.0700 0 1 1 0 true 11 1 0.7000 O=C1CCCCC1 2.1180 AZOCECCLWFDTAP-IUCAKERBSA-N true AZQWKYJCGOJGHM-UHFFFAOYSA-N O=C1C=CC(=O)C=C1 C6H4O2 108.0960 108.021129 0.2506 34.1400 0 2 0 0 true 8 1 0.0000 O=C1C=CC(=O)C=C1 0.5850 AZQWKYJCGOJGHM-UHFFFAOYSA-N true AZRKTTNHSKOLMR-YBWKPQSASA-N CCCCCC[C@H](C)C(=O)/C=C1/C(C(=O)OC)=C2C=C(C)OC=C2[C@]1(C)O C22H30O5 374.4770 374.209324 4.1405 72.8300 1 5 8 0 true 27 2 0.5455 C=C1C=C2C=COC=C2C1 2.1436 AZRKTTNHSKOLMR-YBWKPQSASA-N true AZTRQZXCYWRXFG-NQBHXWOUSA-N Cc1c(O)cc(O)c(C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1C C14H20O8 316.3060 316.115818 -1.0536 147.6800 6 8 6 1 false 22 1 0.5000 c1ccccc1 1.3683 AZTRQZXCYWRXFG-NQBHXWOUSA-N true AZUJYVZGKJZCIK-DARAHFNDSA-N CO[C@H]1C=C(C)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12 C16H28O3 268.3970 268.203845 2.5173 49.6900 2 3 2 0 true 19 2 0.8750 C1=CCC2CCCCC2C1 3.0195 AZUJYVZGKJZCIK-DARAHFNDSA-N true AZXGABNJUBNOHW-UHFFFAOYSA-N CCC(CC)CCCC(C)C C11H24 156.3130 156.187801 4.2489 0.0000 0 0 6 0 true 11 0 1.0000 0.8245 AZXGABNJUBNOHW-UHFFFAOYSA-N true BABJNKGTTYCTOO-ULCDLSAGSA-N O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)[C@@H]2CCO[C@@H]2O1 C18H12O7 340.2870 340.058303 1.8012 113.2900 3 7 0 0 true 25 5 0.2222 O=C1c2ccccc2C(=O)c2cc3c(cc21)OC1OCCC31 2.2609 BABJNKGTTYCTOO-ULCDLSAGSA-N true BACFPJKYNKORNP-AGFRXLLTSA-N COC(=O)C[C@H]1[C@]2(C)C[C@H]3C(C(=O)[C@]1(C)[C@H]1CC[C@]4(C)C(=CC(=O)O[C@H]4c4ccoc4)[C@]13O)[C@H]2OC(C)=O C29H34O9 526.5820 526.220283 3.3073 129.3400 1 9 4 1 true 38 6 0.6552 O=C1C=C2C(CCC3C4CC5CC(C4=O)C(C5)C23)C(c2ccoc2)O1 2.6906 BACFPJKYNKORNP-AGFRXLLTSA-N true BACRMKHOXIKURQ-FNORWQNLSA-N CC/C=C/CCOC(=O)CCC(=O)OCCCC C14H24O4 256.3420 256.167459 3.0094 52.6000 0 4 10 0 true 18 0 0.7143 0.7305 BACRMKHOXIKURQ-FNORWQNLSA-N true BAEWURLBOZSGIA-UHFFFAOYSA-N Nc1nccc[n+]1[O-] C4H5N3O 111.1040 111.043262 -0.7028 65.8500 1 3 0 0 true 8 1 0.0000 c1cnc[nH+]c1 -0.4274 BAEWURLBOZSGIA-UHFFFAOYSA-N true BAIRXMVFPKLWSE-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)c(O)c(OC)c(OC)c3o2)ccc1O C18H16O8 360.3180 360.084517 2.6026 118.5900 3 8 4 0 true 26 3 0.1667 O=c1cc(-c2ccccc2)oc2ccccc12 1.4185 BAIRXMVFPKLWSE-UHFFFAOYSA-N true BAJVQMTZYHWAMD-VDCDIQELSA-N CCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@@H]1O C19H30O5 338.4440 338.209324 1.8523 82.4500 3 5 6 0 true 24 3 0.7895 C1=CC2OCCCC23OC3C1 2.7931 BAJVQMTZYHWAMD-VDCDIQELSA-N true BAJXGZAFNOHQFY-UHFFFAOYSA-N COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(OCC=C(C)C)c(O)c1 C25H26O7 438.4760 438.167853 5.2052 108.6100 4 7 7 1 true 32 3 0.2000 c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 1.3385 BAJXGZAFNOHQFY-UHFFFAOYSA-N true BAMJSSRCISLLPC-NDQFZYFBSA-N O=C1N[C@@H](Cc2ccccc2)C(=O)N2C(O)CC[C@@H]12 C14H16N2O3 260.2930 260.116092 0.0369 69.6400 2 3 2 0 true 19 3 0.4286 O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 1.1717 BAMJSSRCISLLPC-NDQFZYFBSA-N true BASYGHALCGCYQB-MMKKTPGVSA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C=C2/C=C(/C)C[C@@H](C)C[C@@H](O)[C@@H]2[C@H]3[C@@H]1O C28H35NO3 433.5920 433.261694 3.8064 69.5600 3 3 2 0 true 32 5 0.5357 C=C1CC2C(Cc3ccccc3)NC(=O)C23C=C2C=CCCCCC2C3C1 1.9454 BASYGHALCGCYQB-MMKKTPGVSA-N true BAWFJGJZGIEFAR-ZRZUFYBISA-N NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c1 C21H27N7O14P2 663.4300 663.109122 -3.6479 321.0900 7 17 11 3 false 44 5 0.4762 O=[PH](OCC1CCC(n2cnc3cncnc32)O1)O[PH](=O)OCC1CCC([n+]2ccccc2)O1 0.7012 BAWFJGJZGIEFAR-ZRZUFYBISA-N true BAYUSCHCCGXLAY-UHFFFAOYSA-N COc1cccc(C(C)=O)c1 C9H10O2 150.1770 150.068080 1.8978 26.3000 0 2 2 0 true 11 1 0.2222 c1ccccc1 -0.7087 BAYUSCHCCGXLAY-UHFFFAOYSA-N true BBGNINPPDHJETF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 C23H40O2 348.5710 348.302831 7.5117 40.4600 2 2 16 1 false 25 1 0.7391 c1ccccc1 0.5238 BBGNINPPDHJETF-UHFFFAOYSA-N true BBJQJXRZAZWPBL-SOTYDYGCSA-N CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O C30H46O7 518.6910 518.324354 4.2399 135.2900 5 5 2 1 true 37 5 0.8667 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 3.0033 BBJQJXRZAZWPBL-SOTYDYGCSA-N true BBMBHHACIBLLTO-ZETCQYMHSA-N COc1cc2c(c(O)c1CO)C(=O)OC[C@@H]2O C11H12O6 240.2110 240.063388 0.0969 96.2200 3 6 2 0 true 17 2 0.3636 O=C1OCCc2ccccc21 2.1949 BBMBHHACIBLLTO-ZETCQYMHSA-N true BBMCTIGTTCKYKF-UHFFFAOYSA-N CCCCCCCO C7H16O 116.2040 116.120115 1.9491 20.2300 1 1 5 0 true 8 0 1.0000 0.9382 BBMCTIGTTCKYKF-UHFFFAOYSA-N true BBMMLEPSNGCFAM-PQJPUEHUSA-N COc1cccc2c1O[C@]1(C(=O)N3O[C@H]4[C@H](O)C=C[C@@H](O)[C@@]4(O)C[C@@]3(SC)C(=O)N1C)[C@@H]2SC C22H26N2O8S2 510.5900 510.113058 0.2745 129.0000 3 10 3 1 true 34 5 0.5455 O=C1NC2(Cc3ccccc3O2)C(=O)N2OC3CC=CCC3CC12 1.2496 BBMMLEPSNGCFAM-PQJPUEHUSA-N true BBMULDVHVPMLBG-LXRNVZLWSA-N C[C@@H](C(=O)O)[C@H]1CC[C@](O)(CCl)[C@H]2CCC(C(=O)O)=C[C@H]12 C15H21ClO5 316.7810 316.107751 2.1242 94.8300 3 3 4 0 true 21 2 0.7333 C1=CC2CCCCC2CC1 2.2308 BBMULDVHVPMLBG-LXRNVZLWSA-N true BBNQQADTFFCFGB-UHFFFAOYSA-N O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21 C14H8O5 256.2130 256.037173 1.5788 94.8300 3 5 0 0 true 19 3 0.0000 O=C1c2ccccc2C(=O)c2ccccc21 1.1236 BBNQQADTFFCFGB-UHFFFAOYSA-N true BBNYCLAREVXOSG-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OC(CO)CO C19H38O4 330.5090 330.277010 4.3641 66.7600 2 4 17 0 false 23 0 0.9474 0.7302 BBNYCLAREVXOSG-UHFFFAOYSA-N true BBVXGNKJIZEDTK-UHFFFAOYSA-N C=C(CCCC(C)COC(C)=O)c1ccc(C(=O)O)cc1O C17H22O5 306.3580 306.146724 3.4731 83.8300 2 4 8 0 true 22 1 0.4118 c1ccccc1 1.2077 BBVXGNKJIZEDTK-UHFFFAOYSA-N true BBZCPUCZKLTAJQ-UHFFFAOYSA-N CC1C(=O)Nc2ccccc21 C9H9NO 147.1770 147.068414 1.7422 29.1000 1 1 0 0 true 11 2 0.2222 O=C1Cc2ccccc2N1 -0.0414 BBZCPUCZKLTAJQ-UHFFFAOYSA-N true BBZFADZHJBEXSO-QQROTITISA-N CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](CC)C(O)c1ccc(O)c(OC)c1 C22H30O5 374.4770 374.209324 4.4435 79.1500 3 5 9 0 true 27 2 0.4545 c1ccc(CCCCc2ccccc2)cc1 0.8197 BBZFADZHJBEXSO-QQROTITISA-N true BCDGQXUMWHRQCB-UHFFFAOYSA-N CC(=O)CN C3H7NO 73.0950 73.052764 -0.4659 43.0900 1 2 1 0 true 5 0 0.6667 0.3387 BCDGQXUMWHRQCB-UHFFFAOYSA-N true BCIWKKMTBRYQJU-INIZCTEOSA-N CCCCCCC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1 C19H30O4 322.4450 322.214409 4.0140 66.7600 2 4 12 0 false 23 1 0.6316 c1ccccc1 1.3941 BCIWKKMTBRYQJU-INIZCTEOSA-N true BCJASAIIFCAEHS-VIQPPSFRSA-N C[C@@H]1O[C@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6C7CC(C)(C)CC[C@]7(C(=O)O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C48H78O17 927.1350 926.523901 1.7338 274.7500 10 16 9 3 false 65 8 0.9375 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1 2.4529 BCJASAIIFCAEHS-VIQPPSFRSA-N true BCJSPKWHOSGEDE-CABZTGNLSA-N C[C@H]1CCC[C@@H](CC(=O)c2c(O)cc(O)cc2CC(=O)O)O1 C16H20O6 308.3300 308.125988 2.2553 104.0600 3 5 5 0 true 22 2 0.5000 O=C(CC1CCCCO1)c1ccccc1 1.2322 BCJSPKWHOSGEDE-CABZTGNLSA-N true BCLJZFLDSCTULJ-UHFFFAOYSA-N CCCCCCCCCCOC=O C11H22O2 186.2950 186.161980 3.3001 26.3000 0 2 10 0 true 13 0 0.9091 0.6055 BCLJZFLDSCTULJ-UHFFFAOYSA-N true BCOXBEHFBZOJJZ-ARJAWSKDSA-N CC/C=C\CCOC(=O)c1ccccc1 C13H16O2 204.2690 204.115030 3.1997 26.3000 0 2 5 0 true 15 1 0.3077 c1ccccc1 0.5875 BCOXBEHFBZOJJZ-ARJAWSKDSA-N true BCPOHOIRHSEQOB-LJGLQDHOSA-N OC[C@H]1O[C@@H](Sc2c(O)cc(O)c3c2O[C@H](c2cc(O)c(O)c(O)c2)[C@@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O C21H24O12S 500.4780 500.098847 -0.8563 220.7600 10 13 4 3 false 34 4 0.4286 c1ccc(C2CCc3cccc(SC4CCCCO4)c3O2)cc1 1.7680 BCPOHOIRHSEQOB-LJGLQDHOSA-N true BCRQTNOYBAWCDF-XRYSTRTLSA-N CCCCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C C48H86O4 727.2120 726.652611 13.3130 66.7600 2 4 21 2 false 52 4 0.9375 C1CCC2C(C1)CCC1C3CCCC3CCC21 2.1800 BCRQTNOYBAWCDF-XRYSTRTLSA-N true BCTVNBAHSKQKRJ-WYUUTHIRSA-N CCCCCC1=C(CO)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O5 246.3030 246.146724 -0.6872 101.1500 5 5 5 0 true 17 1 0.8333 C1=CCCCC1 1.5875 BCTVNBAHSKQKRJ-WYUUTHIRSA-N true BDCURAWBZJMFIK-FLDLCTCNSA-N CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2O C24H39NO5 421.5780 421.282823 1.5312 71.3900 2 6 5 0 true 30 6 1.0000 C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2 3.7595 BDCURAWBZJMFIK-FLDLCTCNSA-N true BDDNYDPRCCDQQJ-WMLDXEAASA-N CN1C(=O)c2ccccc2NC(=O)[C@@]12O[C@H]2c1cccc(O)c1 C17H14N2O4 310.3090 310.095357 1.8841 82.1700 2 4 1 0 true 23 4 0.1765 O=C1NC2(OC2c2ccccc2)C(=O)Nc2ccccc21 0.4790 BDDNYDPRCCDQQJ-WMLDXEAASA-N true BDHIBJIGOOTZMS-UHFFFAOYSA-N Cc1ccc2c(c1)c(C=O)cn2C C11H11NO 173.2150 173.084064 2.2992 22.0000 0 1 1 0 true 13 2 0.1818 c1ccc2[nH]ccc2c1 -0.8289 BDHIBJIGOOTZMS-UHFFFAOYSA-N true BDIAUFOIMFAIPU-KVJIRVJXSA-N CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)C)[C@]21CO1 C22H30O8 422.4740 422.194068 2.6621 100.6600 0 8 8 0 true 30 3 0.6818 C1=CC2=CCC3(CO3)C2CO1 2.3443 BDIAUFOIMFAIPU-KVJIRVJXSA-N true BDJRBEYXGGNYIS-UHFFFAOYSA-N O=C(O)CCCCCCCC(=O)O C9H16O4 188.2230 188.104859 1.8863 74.6000 2 2 8 0 true 13 0 0.7778 0.4328 BDJRBEYXGGNYIS-UHFFFAOYSA-N true BDOVQRGWITVTSL-UHFFFAOYSA-N C=CC1(C)CCC2C(=CCC3C(=C)CCCC32C)C1 C19H28 256.4330 256.219101 5.6715 0.0000 0 0 1 1 true 19 3 0.6842 C=C1CCCC2C1CC=C1CCCCC12 3.5585 BDOVQRGWITVTSL-UHFFFAOYSA-N true BDRDJTCOHVHNLT-UHFFFAOYSA-N COc1ccccc1-c1oc2c(OC)c(OC)ccc2c(=O)c1OC C19H18O6 342.3470 342.110338 3.4944 67.1300 0 6 5 0 true 25 3 0.2105 O=c1cc(-c2ccccc2)oc2ccccc12 0.5753 BDRDJTCOHVHNLT-UHFFFAOYSA-N true BDZJLPDYMKPKGC-HNNXBMFYSA-N Cc1cc2c(c(C)c1CCO)C(=O)[C@](C)(CO)C2 C15H20O3 248.3220 248.141244 1.5756 57.5300 2 3 3 0 true 18 2 0.5333 O=C1CCc2ccccc21 1.9563 BDZJLPDYMKPKGC-HNNXBMFYSA-N true BECMUNJGTMPCFU-HQQWDMGQSA-N CSC=C(C=O)C1=C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@H]2C C16H20O3S 292.4000 292.113315 2.6648 54.3700 1 4 3 0 true 20 2 0.5000 O=C1C=CC2CCCCC2=C1 2.4535 BECMUNJGTMPCFU-HQQWDMGQSA-N true BEJNERDRQOWKJM-UHFFFAOYSA-N O=c1cc(CO)occ1O C6H6O4 142.1100 142.026609 -0.1623 70.6700 2 4 1 0 true 10 1 0.1667 O=c1ccocc1 1.5060 BEJNERDRQOWKJM-UHFFFAOYSA-N true BEPGTHDUUROBHM-UHFFFAOYSA-N CC(C)=CCn1cnc(N)c2ncnc1-2 C10H13N5 203.2490 203.117095 1.3263 69.6200 1 4 2 0 true 15 2 0.3000 c1nc2cnc[nH]c-2n1 0.1441 BEPGTHDUUROBHM-UHFFFAOYSA-N true BFBZJSHMHVLXSJ-UHFFFAOYSA-N COc1cc(OC)c2c(c1O)C(=O)C(CC(C)=O)=C(C)C2=O C16H16O6 304.2980 304.094688 2.0840 89.9000 1 6 4 0 true 22 2 0.3125 O=C1C=CC(=O)c2ccccc21 1.5531 BFBZJSHMHVLXSJ-UHFFFAOYSA-N true BFKHRJFETIBYAU-WJKJBVSTSA-N CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1 C23H25ClO5 416.9010 416.139052 4.5455 69.6700 0 5 5 0 true 29 3 0.4348 O=C1CC2C3=COC=CC3=CC(=O)C2O1 2.6752 BFKHRJFETIBYAU-WJKJBVSTSA-N true BFNWYMWIIVLSJC-KRALIBRUSA-N COc1ccc2c(c1OC)O[C@]13C(=O)N4O[C@H]5[C@H](O)C=C[C@@H](O)[C@@]5(O)C[C@@]4(SSSC21)C(=O)N3C C21H22N2O9S3 542.6130 542.048743 0.6003 138.2300 3 12 2 2 true 35 7 0.5238 O=C1N2OC3CC=CCC3CC23SSSC2c4ccccc4OC12NC3=O 1.7442 BFNWYMWIIVLSJC-KRALIBRUSA-N true BFQHOACGWRKDKD-UHFFFAOYSA-N CCCCC(CCCC)OS(=O)(=O)C(F)(F)F C10H19F3O3S 276.3200 276.100700 3.6016 43.3700 0 3 8 0 true 17 0 1.0000 0.1669 BFQHOACGWRKDKD-UHFFFAOYSA-N true BFSVOASYOCHEOV-UHFFFAOYSA-N CCN(CC)CCO C6H15NO 117.1920 117.115364 0.3205 23.4700 1 2 4 0 true 8 0 1.0000 -1.2673 BFSVOASYOCHEOV-UHFFFAOYSA-N true BFYIZQONLCFLEV-DAELLWKTSA-N C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12 C20H24O2 296.4100 296.177630 4.0295 34.1400 0 2 0 0 true 22 4 0.6000 C=C1CC2C(CCC3C(=O)CCC32)C2C=CC(=O)C=C12 2.5263 BFYIZQONLCFLEV-DAELLWKTSA-N true BFYWJELXORKNFO-MRVPVSSYSA-N CC(C)(O)[C@@H]1CC=C(C(=O)O)CC1 C10H16O3 184.2350 184.109944 1.5684 57.5300 2 2 2 0 true 13 1 0.7000 C1=CCCCC1 2.0567 BFYWJELXORKNFO-MRVPVSSYSA-N true BGEBZHIAGXMEMV-UHFFFAOYSA-N COc1c2ccoc2cc2oc(=O)ccc12 C12H8O4 216.1920 216.042259 2.5478 52.5800 0 4 1 0 true 16 3 0.0833 O=c1ccc2cc3ccoc3cc2o1 1.0395 BGEBZHIAGXMEMV-UHFFFAOYSA-N true BGEHHAVMRVXCGR-UHFFFAOYSA-N CCCCCCCCCCCCC=O 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404.6790 404.365431 9.0721 40.4600 2 2 20 1 false 29 1 0.7778 c1ccccc1 0.4515 BLHLKJLSYHEOGY-UHFFFAOYSA-N true BLHVJAAEHMLMOI-UHFFFAOYSA-N CN(C)CCOP(=O)(O)O C4H12NO4P 169.1170 169.050394 -0.3427 70.0000 2 3 4 0 true 10 0 1.0000 0.2751 BLHVJAAEHMLMOI-UHFFFAOYSA-N true BLQFWMPMIIOMSF-UHFFFAOYSA-N COc1cc2c(c(O)c1COCc1c(OC)cc3c(c1O)C(=O)OCC3)C(=O)OCC2 C22H22O9 430.4090 430.126382 2.2576 120.7500 2 9 6 0 true 31 4 0.3636 O=C1OCCc2ccc(COCc3ccc4c(c3)C(=O)OCC4)cc21 0.6874 BLQFWMPMIIOMSF-UHFFFAOYSA-N true BLRCKXAFWRAWRL-OQNHOITPSA-N COc1cc(O)c2c(c1)[C@@H](O)[C@H](C[C@H](O)[C@H](O)[C@]1(O)CCC[C@H](C)O1)OC2=O C19H26O9 398.4080 398.157682 0.3627 145.9100 5 9 5 0 false 28 3 0.6316 O=C1OC(CCCC2CCCCO2)Cc2ccccc21 2.0862 BLRCKXAFWRAWRL-OQNHOITPSA-N true BLUAFEHZUWYNDE-NNWCWBAJSA-N C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 C15H22O5 282.3360 282.146724 2.3949 53.9900 0 5 0 0 true 20 5 0.9333 O=C1CC2CCCC3CCC4OOC32C(O1)O4 3.8394 BLUAFEHZUWYNDE-NNWCWBAJSA-N true 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CZHRRKKPZIBEFS-UHFFFAOYSA-N true CZIMFHQXGMXDMO-DGROVODQSA-N COc1cc(O)cc2c1C(=O)O[C@@H]2CCCCC[C@@H]1CCC[C@]2(CC[C@@H](C)O2)O1 C23H32O6 404.5030 404.219889 5.0271 74.2200 1 6 7 1 true 29 4 0.6957 O=C1OC(CCCCCC2CCCC3(CCCO3)O2)c2ccccc21 1.8868 CZIMFHQXGMXDMO-DGROVODQSA-N true CZMRCDWAGMRECN-UGDNZRGBSA-N OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O C12H22O11 342.2970 342.116212 -5.3956 189.5300 8 11 5 2 false 23 2 1.0000 C1CCC(OC2CCCO2)OC1 2.1429 CZMRCDWAGMRECN-UGDNZRGBSA-N true CZPWVGJYEJSRLH-UHFFFAOYSA-N c1cncnc1 C4H4N2 80.0900 80.037448 0.4766 25.7800 0 2 0 0 true 6 1 0.0000 c1cncnc1 -1.5172 CZPWVGJYEJSRLH-UHFFFAOYSA-N true CZWPJPMFISENGB-HKYAKYBVSA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)/C=C\[C@@H](C)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O C28H37NO3 435.6080 435.277344 4.0524 69.5600 3 3 2 0 true 32 4 0.5357 C=C1CC2C=CCCCCC=CCC23C(=O)NC(Cc2ccccc2)C3C1 2.7081 CZWPJPMFISENGB-HKYAKYBVSA-N true CZXDAISNLIWUGZ-LUFTZXRNSA-N 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66.9000 1 4 7 1 true 32 4 0.7857 O=C1C(C2CCCC2)=CC2OC23CCCCC13 3.2035 CZZPXDDQEIHYNY-QIBDZGQISA-N true CZZVTNRWOQFMEU-UHFFFAOYSA-N CCCCCc1cc(O)c(CCCC)c(O)c1 C15H24O2 236.3550 236.177630 4.1731 40.4600 2 2 7 0 true 17 1 0.6000 c1ccccc1 0.7571 CZZVTNRWOQFMEU-UHFFFAOYSA-N true DAIKHDNSXMZDCU-QHKJSJJMSA-N CC1=C/[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1 C28H35N3O7 525.6020 525.247500 2.6594 139.0400 2 8 1 1 true 38 3 0.4643 O=C1CCC=CC=CCNC(=O)C=CCCOC(=O)C2=CCCN2C(=O)c2coc(n2)C1 1.6315 DAIKHDNSXMZDCU-QHKJSJJMSA-N true DANYIYRPLHHOCZ-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1 C16H12O5 284.2670 284.068473 2.8798 79.9000 2 5 2 0 true 21 3 0.0625 O=c1cc(-c2ccccc2)oc2ccccc12 1.1232 DANYIYRPLHHOCZ-UHFFFAOYSA-N true DAQFRQALPPBZDR-QVHNSLLPSA-N COc1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O C22H24O13 496.4210 496.121691 -0.8799 215.8300 8 12 5 2 false 35 4 0.4091 c1cc(OC2CCCCO2)cc(C2CCc3ccccc3O2)c1 2.3226 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33 3 0.3846 O=C(c1ccccc1)c1cccc2c1OCCO2 1.5869 DBPKITXSGZVNJG-FQEVSTJZSA-N true DBPLAZICOMCSTQ-WLEVADLXSA-N C=C1[C@@]2(C)C(=O)[C@@]3(O)[C@H](C)OC(=O)[C@@]13[C@]1(C)CC[C@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@H]2OC(C)=O C27H32O8 484.5450 484.209718 2.7343 116.2000 1 8 1 0 true 35 5 0.6296 C=C1C2CC3=CC4(C=CC(=O)OC4)CCC3C13C(=O)OCC3C2=O 2.2421 DBPLAZICOMCSTQ-WLEVADLXSA-N true DBPWSSGDRRHUNT-CEGNMAFCSA-N CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C C21H30O3 330.4680 330.219495 3.8384 54.3700 1 3 1 0 true 24 4 0.8095 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 1.9942 DBPWSSGDRRHUNT-CEGNMAFCSA-N true DBRTVGVPALWICI-SJFDICSNSA-N O=C(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cc(O)c(O)c(O)c1 C13H16O10 332.2610 332.074347 -3.0089 195.9800 8 10 7 1 false 23 1 0.3846 c1ccccc1 1.1105 DBRTVGVPALWICI-SJFDICSNSA-N true DBULLUBYDONGLT-UHFFFAOYSA-N CCCCCC(C)(C)CC C10H22 142.2860 142.172151 4.0029 0.0000 0 0 5 0 true 10 0 1.0000 0.6526 DBULLUBYDONGLT-UHFFFAOYSA-N true DBVDPKVOHHNTRU-UHFFFAOYSA-N CC1CC(=O)c2c(O)cc(O)cc2O1 C10H10O4 194.1860 194.057909 1.4515 66.7600 2 4 0 0 true 14 2 0.3000 O=C1CCOc2ccccc21 2.0169 DBVDPKVOHHNTRU-UHFFFAOYSA-N true DCAYPVUWAIABOU-UHFFFAOYSA-N CCCCCCCCCCCCCCCC C16H34 226.4480 226.266051 6.4876 0.0000 0 0 13 1 false 16 0 1.0000 0.1527 DCAYPVUWAIABOU-UHFFFAOYSA-N true DCRGULRFFRBGTR-SNVBAGLBSA-N Cc1ccc(O)c2c1C(=O)[C@](C)(O)O2 C10H10O4 194.1860 194.057909 0.9842 66.7600 2 4 0 0 true 14 2 0.3000 O=C1COc2ccccc21 1.7312 DCRGULRFFRBGTR-SNVBAGLBSA-N true DCTLJGWMHPGCOS-UHFFFAOYSA-N CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2 C25H24O5 404.4620 404.162374 5.5641 79.9000 2 5 3 1 true 30 4 0.2400 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 2.5415 DCTLJGWMHPGCOS-UHFFFAOYSA-N true DCWKALWZHORJAO-RKDXNWHRSA-N CC[C@@H]1CC[C@@]2(CCCO2)O1 C9H16O2 156.2250 156.115030 2.0821 18.4600 0 2 1 0 true 11 2 1.0000 C1COC2(C1)CCCO2 0.6492 DCWKALWZHORJAO-RKDXNWHRSA-N true DCWKALWZHORJAO-UHFFFAOYSA-N CCC1CCC2(CCCO2)O1 C9H16O2 156.2250 156.115030 2.0821 18.4600 0 2 1 0 true 11 2 1.0000 C1COC2(C1)CCCO2 0.6492 DCWKALWZHORJAO-UHFFFAOYSA-N true DCXYFEDJOCDNAF-REOHCLBHSA-N NC(=O)C[C@H](N)C(=O)O C4H8N2O3 132.1190 132.053492 -1.7263 106.4100 3 3 3 0 true 9 0 0.5000 0.8015 DCXYFEDJOCDNAF-REOHCLBHSA-N true DCYOADKBABEMIQ-OWMUPTOHSA-N C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O C21H20O12 464.3790 464.095476 0.1943 210.5100 8 12 3 2 false 33 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.1920 DCYOADKBABEMIQ-OWMUPTOHSA-N true DCZFGIZLSLPJPL-MTZQICQISA-N C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@]32CO2)C1 C20H28O5 348.4390 348.193674 2.5704 87.1300 2 5 2 0 true 25 4 0.8000 O=C1C=CC2C3CCCCC3CCC2C12CO2 2.8988 DCZFGIZLSLPJPL-MTZQICQISA-N true DCZFGIZLSLPJPL-SEMBPADASA-N C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2C=C(O)C(=O)[C@@]32CO2)C1 C20H28O5 348.4390 348.193674 2.5704 87.1300 2 5 2 0 true 25 4 0.8000 O=C1C=CC2C3CCCCC3CCC2C12CO2 2.8988 DCZFGIZLSLPJPL-SEMBPADASA-N true DCZFGQYXRKMVFG-UHFFFAOYSA-N O=C1CCC(=O)CC1 C6H8O2 112.1280 112.052429 0.6986 34.1400 0 2 0 0 true 8 1 0.6667 O=C1CCC(=O)CC1 0.7629 DCZFGQYXRKMVFG-UHFFFAOYSA-N true DDELFAUOHDSZJL-KINVIYQBSA-N C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O C33H40O19 740.6640 740.216379 -2.8920 308.1200 11 19 8 3 false 52 6 0.5455 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 1.8404 DDELFAUOHDSZJL-KINVIYQBSA-N true DDGJUTBQQURRGE-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1 C19H18O6 342.3470 342.110338 3.4944 67.1300 0 6 5 0 true 25 3 0.2105 O=c1cc(-c2ccccc2)oc2ccccc12 0.7805 DDGJUTBQQURRGE-UHFFFAOYSA-N true DDNCQMVWWZOMLN-IRLDBZIGSA-N CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 C22H26N2O2 350.4620 350.199428 4.1483 34.4700 0 3 3 0 true 26 5 0.5000 C1=Cn2c3c(c4ccccc42)CCN2CCCC1C32 0.6518 DDNCQMVWWZOMLN-IRLDBZIGSA-N true DDNPCXHBFYJXBJ-UHFFFAOYSA-N COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O C17H14O7 330.2920 330.073953 2.5940 109.3600 3 7 3 0 true 24 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.4812 DDNPCXHBFYJXBJ-UHFFFAOYSA-N true DDOFJYHCLURRGJ-GRMFDNBLSA-N CC[C@H]1/C=C/[C@@H](O)[C@@H](C=C(C)C)OC(=O)/C(C)=C/[C@@H]2C(=O)NC3=CC(=O)c4c(cc(C)c(O)c4C(=O)CC1)[C@]32O C31H35NO8 549.6200 549.236267 3.4585 150.2300 4 8 2 1 false 40 4 0.4194 O=C1C=CC2C(=O)NC3=CC(=O)c4c(cccc4C32)C(=O)CCCC=CCCO1 2.5364 DDOFJYHCLURRGJ-GRMFDNBLSA-N true DDRJAANPRJIHGJ-UHFFFAOYSA-N CN1CC(=O)N=C1N C4H7N3O 113.1200 113.058912 -1.2269 58.6900 1 3 0 0 true 8 1 0.5000 O=C1CNC=N1 0.4555 DDRJAANPRJIHGJ-UHFFFAOYSA-N true DDTNCHWMNZLWKO-UHFFFAOYSA-N Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)cc(O)cc1C2=O C16H10O7 314.2490 314.042653 1.5854 132.1300 4 6 1 0 true 23 3 0.0625 O=C1c2ccccc2C(=O)c2ccccc21 1.4958 DDTNCHWMNZLWKO-UHFFFAOYSA-N true DDUHZTYCFQRHIY-RBHXEPJQSA-N COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O C17H17ClO6 352.7700 352.071366 2.8103 71.0600 0 6 3 0 true 24 3 0.4118 O=C1C=CC2(CC1)Oc1ccccc1C2=O 1.9507 DDUHZTYCFQRHIY-RBHXEPJQSA-N true DDUSFSKGAHCYFG-LXOHQACASA-N COc1cc2c(O[C@@H]3OC[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](OC)[C@H]3OC)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3 C34H38O16 702.6620 702.215985 0.8733 199.5200 4 16 10 2 false 50 7 0.5000 O=C1OCc2c1c(-c1ccc3c(c1)OCO3)c1ccccc1c2OC1CCC(OC2CCCCO2)CO1 1.4713 DDUSFSKGAHCYFG-LXOHQACASA-N true DDXCFDOPXBPUJC-UHFFFAOYSA-N O=C(O)C(CO)OC1OC(CO)C(O)C(O)C1O C9H16O9 268.2180 268.079432 -3.7516 156.9100 6 8 5 1 false 18 1 0.8889 C1CCOCC1 2.1326 DDXCFDOPXBPUJC-UHFFFAOYSA-N true DDYVXKLAJBJNHL-UHFFFAOYSA-N CC1=C(O)C(=O)CC2C1(C)CCC1CC(C)(C(=O)CO)CCC12C C20H30O4 334.4560 334.214409 3.5816 74.6000 2 4 2 0 true 24 3 0.8000 O=C1C=CC2CCC3CCCCC3C2C1 2.7772 DDYVXKLAJBJNHL-UHFFFAOYSA-N true DEFJQIDDEAULHB-QWWZWVQMSA-N C[C@@H](N)C(=O)N[C@H](C)C(=O)O C6H12N2O3 160.1730 160.084792 -1.0771 92.4200 3 3 3 0 true 11 0 0.6667 -0.1463 DEFJQIDDEAULHB-QWWZWVQMSA-N true DELSXHKTDYFIOG-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC=Cc1cc(O)cc(O)c1 C25H42O2 374.6090 374.318481 8.3725 40.4600 2 2 17 1 false 27 1 0.6800 c1ccccc1 0.8351 DELSXHKTDYFIOG-UHFFFAOYSA-N true DEMDOYQPCDXCEB-WLEVADLXSA-N C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](OC(C)=O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C C27H32O9 500.5440 500.204633 2.4608 125.4300 1 9 1 1 true 36 5 0.6296 C=C1C2CC3=CC4(C=CC(=O)OC4)CCC3C13C(=O)OCC3C(=O)O2 2.2231 DEMDOYQPCDXCEB-WLEVADLXSA-N true DEMKZLAVQYISIA-ZRWXNEIDSA-N O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21 C21H22O9 418.3980 418.126382 0.2774 145.9100 5 9 4 0 false 30 4 0.3810 O=C1CC(c2ccc(OC3CCCCO3)cc2)Oc2ccccc21 1.9134 DEMKZLAVQYISIA-ZRWXNEIDSA-N true DEXXGFHNRNTYAB-KRWDZBQOSA-N CNc1cc2c3ccccc3nc(C(=O)N[C@@H](CCC(=O)O)C(=O)C=C(C)C)c2n(C)c1=O C24H26N4O5 450.4950 450.190320 2.6269 130.3900 3 6 8 0 true 33 3 0.2917 O=c1ccc2c(cnc3ccccc32)[nH]1 0.0484 DEXXGFHNRNTYAB-KRWDZBQOSA-N true DEXXGFHNRNTYAB-QGZVFWFLSA-N CNc1cc2c3ccccc3nc(C(=O)N[C@H](CCC(=O)O)C(=O)C=C(C)C)c2n(C)c1=O C24H26N4O5 450.4950 450.190320 2.6269 130.3900 3 6 8 0 true 33 3 0.2917 O=c1ccc2c(cnc3ccccc32)[nH]1 0.0484 DEXXGFHNRNTYAB-QGZVFWFLSA-N true DEZSZDHQEFMIGP-CKEKPRIKSA-N CO[C@H]1C2=C(OC(C)(C)CC2=O)[C@@H](Cl)[C@H](O)[C@H]1O C12H17ClO5 276.7160 276.076451 0.3663 75.9900 2 5 1 0 true 18 2 0.7500 O=C1CCOC2=C1CCCC2 1.9689 DEZSZDHQEFMIGP-CKEKPRIKSA-N true DEZSZDHQEFMIGP-LOKLDPHHSA-N CO[C@H]1C2=C(OC(C)(C)CC2=O)[C@H](Cl)[C@H](O)[C@H]1O C12H17ClO5 276.7160 276.076451 0.3663 75.9900 2 5 1 0 true 18 2 0.7500 O=C1CCOC2=C1CCCC2 1.9689 DEZSZDHQEFMIGP-LOKLDPHHSA-N true DFMAXQKDIGCMTL-UHFFFAOYSA-N COc1c2ccoc2c(OC)c2oc(=O)ccc12 C13H10O5 246.2180 246.052823 2.5564 61.8100 0 5 2 0 true 18 3 0.1538 O=c1ccc2cc3ccoc3cc2o1 1.2476 DFMAXQKDIGCMTL-UHFFFAOYSA-N true DFPAKSUCGFBDDF-UHFFFAOYSA-N NC(=O)c1cccnc1 C6H6N2O 122.1270 122.048013 0.1805 55.9800 1 2 1 0 true 9 1 0.0000 c1ccncc1 -1.2991 DFPAKSUCGFBDDF-UHFFFAOYSA-N true DFPMSGMNTNDNHN-UURCFQRRSA-N CC1OC(O[C@@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@H]2O)C(O)C(O)C1O C27H32O14 580.5390 580.179206 -1.1652 225.0600 8 14 6 3 false 41 5 0.5185 O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21 2.2455 DFPMSGMNTNDNHN-UURCFQRRSA-N true DFPMSGMNTNDNHN-ZPHOTFPESA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H32O14 580.5390 580.179206 -1.1652 225.0600 8 14 6 3 false 41 5 0.5185 O=C1CC(c2ccccc2)Oc2cc(OC3OCCCC3OC3CCCCO3)ccc21 2.2455 DFPMSGMNTNDNHN-ZPHOTFPESA-N true DFVYLDHDFLHIAA-AGWVUTBPSA-N CC1(C)C=C2c3cc4[nH]c5c(c4cc3[C@@H](O)[C@H]2C(C)(C)O1)C[C@@H]1CC[C@@]2(O)C3=CC(=O)C4O[C@@]3(CC[C@]2(C)[C@@]51C)OC4(C)C C37H45NO6 599.7680 599.324688 5.9563 101.0100 3 6 0 2 true 44 9 0.6486 O=C1C=C2C3CCC4Cc5c([nH]c6cc7c(cc56)CC5COCC=C75)C4C3CCC23OCC1O3 3.0001 DFVYLDHDFLHIAA-AGWVUTBPSA-N true DFWFIQKMSFGDCQ-UHFFFAOYSA-N CC(C)Nc1nc(N)nc(Cl)n1 C6H10ClN5 187.6340 187.062473 0.9275 76.7200 2 5 2 0 true 12 1 0.5000 c1ncncn1 -1.1494 DFWFIQKMSFGDCQ-UHFFFAOYSA-N true DFYRUELUNQRZTB-UHFFFAOYSA-N COc1cc(C(C)=O)ccc1O C9H10O3 166.1760 166.062994 1.6034 46.5300 1 3 2 0 true 12 1 0.2222 c1ccccc1 0.3730 DFYRUELUNQRZTB-UHFFFAOYSA-N true DGABKXLVXPYZII-CDONHWFASA-N C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C24H40O4 392.5800 392.292660 4.4779 77.7600 3 3 4 0 true 28 4 0.9583 C1CCC2C(C1)CCC1C3CCCC3CCC21 2.4833 DGABKXLVXPYZII-CDONHWFASA-N true DGALYGXYODULGZ-ARNLJNQMSA-N CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)C=Cc2ccccc2)C1=O C28H31N3O4 473.5730 473.231456 2.8117 86.7900 1 4 6 0 true 35 4 0.3571 O=C1NCC(=O)N(C(=O)C2CCCN2C(=O)C=Cc2ccccc2)C1Cc1ccccc1 0.2296 DGALYGXYODULGZ-ARNLJNQMSA-N true DGBJQQBLTDLFMF-YFKPBYRVSA-N N[C@@H](CCC(=O)NCCO)C(=O)O C7H14N2O4 190.1990 190.095357 -1.7130 112.6500 4 4 6 0 true 13 0 0.7143 0.4355 DGBJQQBLTDLFMF-YFKPBYRVSA-N true DGBYUHHIADYUMU-LDLOPFEMSA-N CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C C41H78NO8P 744.0480 743.546505 10.5539 111.1900 0 8 37 2 false 51 0 0.8537 0.7743 DGBYUHHIADYUMU-LDLOPFEMSA-N true DGDGISHVMVMEBQ-IHXHSXLNSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(=C)C(=O)C(O)=C[C@H]23)C1 C20H28O2 300.4420 300.208930 4.9822 37.3000 1 2 1 0 true 22 3 0.6500 C=C1C(=O)C=CC2C1CCC1CCCCC12 3.3473 DGDGISHVMVMEBQ-IHXHSXLNSA-N true DGIGXLXLGBAJJN-TUOUHCSQSA-N CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(CO)C(=O)C[C@]12C C32H48O8 560.7280 560.334918 3.2927 141.3600 4 8 6 1 false 40 4 0.7812 O=C1CC2CCCC2C2CC=C3CCCCC3C12 3.1299 DGIGXLXLGBAJJN-TUOUHCSQSA-N true DGJAIQQCNPEOOO-UHFFFAOYSA-N Cc1ccc(C(=O)OCC(=O)O)cc1 C10H10O4 194.1860 194.057909 1.2364 63.6000 1 3 3 0 true 14 1 0.2000 c1ccccc1 -0.4550 DGJAIQQCNPEOOO-UHFFFAOYSA-N true DGMPVYSXXIOGJY-UHFFFAOYSA-N CCCCc1ccc(C(=O)O)nc1 C10H13NO2 179.2190 179.094629 2.1224 50.1900 1 2 4 0 true 13 1 0.4000 c1ccncc1 -0.2619 DGMPVYSXXIOGJY-UHFFFAOYSA-N true DGSBLHFAZVSZGE-UHFFFAOYSA-N CC1Cc2cc(O)c(Cl)c(O)c2C(=O)O1 C10H9ClO4 228.6310 228.018936 1.8526 66.7600 2 4 0 0 true 15 2 0.3000 O=C1OCCc2ccccc21 1.7320 DGSBLHFAZVSZGE-UHFFFAOYSA-N true DGUIKAVSMBLZCL-MKSLXUROSA-N C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)C(=O)C[C@@]23C)[C@@H]1C C20H28O3 316.4410 316.203845 3.3262 54.3700 1 3 1 0 true 23 3 0.7000 O=C1CCC2CCC3CC=CC(=O)C3C2C1 3.1112 DGUIKAVSMBLZCL-MKSLXUROSA-N true DGXLMEPLSUDHPP-JTLRNRKASA-N C[C@H]1C[C@@H](O)C[C@@]2(C)CCC(=O)C[C@H]12 C12H20O2 196.2900 196.146330 2.1527 37.3000 1 2 0 0 true 14 2 0.9167 O=C1CCC2CCCCC2C1 3.1834 DGXLMEPLSUDHPP-JTLRNRKASA-N true DHBFFEWSTQJNAJ-NWDGAFQWSA-N COc1cc(O)c2c(=O)cc(C)oc2c1[C@@H]1C[C@@H](OC)C(=O)O1 C16H16O7 320.2970 320.089603 1.8186 95.2000 1 7 3 0 true 23 3 0.3750 O=C1CCC(c2cccc3c(=O)ccoc23)O1 2.2040 DHBFFEWSTQJNAJ-NWDGAFQWSA-N true DHJBBUAKXSVNPQ-YXBWUZQWSA-N CC[C@H]1[C@@H]2[C@H](O)[C@@H](O)[C@H]3[C@H](C[C@H]4C=C/C(O)=C5/C(=O)N[C@H](CCCNC(=O)/C=C\C[C@H]34)C5=O)[C@H]2C[C@H]1C C29H40N2O6 512.6470 512.288637 2.1808 135.9600 5 6 1 1 true 37 5 0.6897 O=C1C=CCC2C(C=CC=C3C(=O)NC(CCCN1)C3=O)CC1C3CCCC3CCC21 1.7879 DHJBBUAKXSVNPQ-YXBWUZQWSA-N true DHLPMLVSBRRUGA-RXMQYKEDSA-N C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1 C10H10O4 194.1860 194.057909 1.1992 66.7600 2 4 0 0 true 14 2 0.3000 O=C1OCCc2ccccc21 2.0828 DHLPMLVSBRRUGA-RXMQYKEDSA-N true DHMQDGOQFOQNFH-UHFFFAOYSA-N NCC(=O)O C2H5NO2 75.0670 75.032028 -0.9703 63.3200 2 2 1 0 true 5 0 0.5000 0.4499 DHMQDGOQFOQNFH-UHFFFAOYSA-N true DHNGCHLFKUPGPX-RMKNXTFCSA-N CCOC(=O)/C=C/c1ccc(OC)cc1 C12H14O3 206.2410 206.094294 2.2715 35.5300 0 3 4 0 true 15 1 0.2500 c1ccccc1 0.0607 DHNGCHLFKUPGPX-RMKNXTFCSA-N true DHSUYTOATWAVLW-WFVMDLQDSA-N CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O C16H26N2O5S 358.4600 358.156243 1.4326 129.7200 4 5 11 0 false 24 1 0.6875 C1CC1 0.7395 DHSUYTOATWAVLW-WFVMDLQDSA-N true DHTPVCYNNWQRMN-LHRGPQAGSA-O O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C30H27O14+ 611.5320 611.139532 2.0575 238.1300 9 13 7 3 false 44 5 0.2000 O=C(C=Cc1ccccc1)OCC1CCCC(Oc2cc3ccccc3[o+]c2-c2ccccc2)O1 1.7063 DHTPVCYNNWQRMN-LHRGPQAGSA-O true DHTQDCRCLPWHHN-UHFFFAOYSA-N CCCCCCCCCCC=C(F)C(F)(F)Cl C13H22ClF3 270.7660 270.136213 6.2022 0.0000 0 0 10 1 true 17 0 0.8462 0.3629 DHTQDCRCLPWHHN-UHFFFAOYSA-N true DHVQGVGSWYIVKE-UHFFFAOYSA-N CCc1c(OC)cc2c(c1O)C(=O)C(OC)=CC2=O C14H14O5 262.2610 262.084124 1.8725 72.8300 1 5 3 0 true 19 2 0.2857 O=C1C=CC(=O)c2ccccc21 1.8632 DHVQGVGSWYIVKE-UHFFFAOYSA-N true DHWUVPPRBIJJKS-VUEDXXQZSA-N COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c3c(c2)OCO3)cc(OC)c1OC C23H26O8 430.4530 430.162768 3.5249 73.8400 0 8 6 0 true 31 5 0.4783 c1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1 0.9265 DHWUVPPRBIJJKS-VUEDXXQZSA-N true DHYLZDVDOQLEAQ-UHFFFAOYSA-N COc1nccc(N)n1 C5H7N3O 125.1310 125.058912 0.0674 61.0300 1 4 1 0 true 9 1 0.2000 c1cncnc1 -0.5756 DHYLZDVDOQLEAQ-UHFFFAOYSA-N true DIIIISSCIXVANO-UHFFFAOYSA-N CNNC C2H8N2 60.1000 60.068748 -0.6598 24.0600 2 2 1 0 true 4 0 1.0000 -0.1270 DIIIISSCIXVANO-UHFFFAOYSA-N true DIJCCOGBPIXGPC-ARNZFVCFSA-N C=C1NC(=O)[C@H](C)[C@H](CCCCCCCC(C)CCC)OC(=O)[C@H](CO)NC(=O)CCNC1=O C25H43N3O6 481.6340 481.315186 2.3281 133.8300 4 6 11 0 false 34 1 0.7600 C=C1NC(=O)CCOC(=O)CNC(=O)CCNC1=O 1.9150 DIJCCOGBPIXGPC-ARNZFVCFSA-N true DIKMWTRJIZQJMY-CYFREDJKSA-N C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O C29H39N3O2 461.6500 461.304227 5.1945 73.9900 3 2 8 1 true 34 3 0.4483 O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)N1 2.0165 DIKMWTRJIZQJMY-CYFREDJKSA-N true DILDHNKDVHLEQB-XSSYPUMDSA-N C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O C18H24O3 288.3870 288.172545 3.3148 60.6900 3 3 0 0 true 21 4 0.6667 c1ccc2c(c1)CCC1C2CCC2CCCC21 2.2308 DILDHNKDVHLEQB-XSSYPUMDSA-N true DIPALNDKWHCLEA-UHFFFAOYSA-N CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1 C16H28O7 332.3930 332.183503 -0.7013 119.6100 5 7 4 0 true 23 2 0.8750 C1=CCC(OC2CCCCO2)CC1 2.7564 DIPALNDKWHCLEA-UHFFFAOYSA-N true DIZUXJSZKZHMGX-HNNXBMFYSA-N COc1c([C@@H](O)CC(C)C)ccc2c1C(=O)Oc1cc(C)cc(CO)c1O2 C21H24O6 372.4170 372.157288 3.9003 85.2200 2 6 5 0 true 27 3 0.3810 O=C1Oc2ccccc2Oc2ccccc21 1.2022 DIZUXJSZKZHMGX-HNNXBMFYSA-N true DJAGDEJXGVMMGJ-UHFFFAOYSA-N CC(=O)c1cc(C)n2c1CCC2 C10H13NO 163.2200 163.099714 1.9453 22.0000 0 1 1 0 true 12 2 0.5000 c1cc2n(c1)CCC2 -1.0448 DJAGDEJXGVMMGJ-UHFFFAOYSA-N true DJAYTQZJAJXFDU-QKFQPQGLSA-N CC1=CC[C@H]2[C@@H](C3C1CC[C@@H]3C)C2(C)C C15H24 204.3570 204.187801 4.2709 0.0000 0 0 0 0 true 15 3 0.8667 C1=CC2CCCC2C2CC2C1 3.0982 DJAYTQZJAJXFDU-QKFQPQGLSA-N true DJDSLBVSSOQSLW-UHFFFAOYSA-N CCCCC(CC)COC(=O)c1ccccc1C(=O)O C16H22O4 278.3480 278.151809 3.7580 63.6000 1 3 8 0 true 20 1 0.5000 c1ccccc1 0.2229 DJDSLBVSSOQSLW-UHFFFAOYSA-N true DJEMZLJVTQVYRD-TWOQFEAHSA-N COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H]3COC(C)(C)OC[C@@H]32)cc(OC)c1O C25H32O8 460.5230 460.209718 3.8355 95.8400 2 8 5 0 true 33 4 0.5200 c1ccc(C2c3ccccc3CC3COCOCC32)cc1 1.6036 DJEMZLJVTQVYRD-TWOQFEAHSA-N true DJJCXFVJDGTHFX-XVFCMESISA-N O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 C9H13N2O9P 324.1820 324.035867 -2.7349 171.3100 5 7 4 0 false 21 2 0.5556 O=c1ccn(C2CCCO2)c(=O)[nH]1 1.4404 DJJCXFVJDGTHFX-XVFCMESISA-N true DJOJDHGQRNZXQQ-AWEZNQCLSA-N COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O C16H14O5 286.2830 286.084124 2.8129 75.9900 2 5 2 0 true 21 3 0.1875 O=C1CC(c2ccccc2)Oc2ccccc21 1.5044 DJOJDHGQRNZXQQ-AWEZNQCLSA-N true DJYWKXYRGAMLRE-QXMHVHEDSA-N CCCCCCCCCC/C=C\CCCCCCCCO C20H40O 296.5390 296.307916 6.7964 20.2300 1 1 17 1 false 21 0 0.9000 0.8552 DJYWKXYRGAMLRE-QXMHVHEDSA-N true DJZXCCZVNHDZCQ-KKVDNXFESA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(c3c(C)cccc3O)OC=C2C1=O C29H34O6 478.5850 478.235539 5.8885 89.9000 1 6 9 1 true 35 3 0.4138 O=C1C=C2C=C(c3ccccc3)OC=C2C(=O)C1 2.1399 DJZXCCZVNHDZCQ-KKVDNXFESA-N true DKBPTKFKCCNXNH-QXGWMLRCSA-N CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O C45H44O11 760.8360 760.288362 8.8387 209.1200 8 11 9 4 false 56 6 0.2444 O=C(c1ccccc1)C1C(c2cccc3c(=O)cc(-c4ccccc4)oc23)C=CCC1c1ccccc1 1.7265 DKBPTKFKCCNXNH-QXGWMLRCSA-N true DKCFLWCWQILBFZ-DRZCJDIDSA-N COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C[C@H](OC)[C@H]1O C16H16O8 336.2960 336.084517 -0.2088 126.4300 3 8 2 0 true 24 3 0.3750 O=c1c2c(oc3ccccc13)CCCC2 1.9561 DKCFLWCWQILBFZ-DRZCJDIDSA-N true DKCPKDPYUFEZCP-UHFFFAOYSA-N CC(C)(C)c1cccc(C(C)(C)C)c1O C14H22O 206.3290 206.167065 3.9872 20.2300 1 1 0 0 true 15 1 0.5714 c1ccccc1 -0.0279 DKCPKDPYUFEZCP-UHFFFAOYSA-N true DKEXFJVMVGETOO-LURJTMIESA-N CC(C)C[C@H](NC(=O)CN)C(=O)O C8H16N2O3 188.2270 188.116092 -0.4394 92.4200 3 3 5 0 true 13 0 0.7500 0.0650 DKEXFJVMVGETOO-LURJTMIESA-N true DKHSNOLJPXJJMD-GQDNDFQBSA-N O=C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O C26H26O17 610.4770 610.116999 -2.5490 286.5000 10 17 6 3 false 43 5 0.3846 O=C(OC1CCCO1)C1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1 1.9881 DKHSNOLJPXJJMD-GQDNDFQBSA-N true DKMWIMMNOHWSPG-SGPHBRAGSA-N C=C(C)C#CC1=C[C@@H](O)[C@@H](O)[C@]23C[C@H]2C(C)(C)OO[C@H]13 C16H20O4 276.3320 276.136159 1.3430 58.9200 2 4 0 0 true 20 3 0.6250 C1=CC2OOCC3CC32CC1 2.6590 DKMWIMMNOHWSPG-SGPHBRAGSA-N true DKRBXJDIXLMOMC-WWURCJJOSA-N CO[C@@H]1CC(=O)c2cccc3c2[C@@]12Oc1ccc(O)c4c1[C@](O3)(O2)[C@H](O)[C@H](Cl)C4=O C21H15ClO8 430.7960 430.045545 1.9654 111.5200 2 8 1 0 true 30 6 0.3333 O=C1CCC23Oc4cccc5c4C(CCC5=O)(Oc4cccc1c42)O3 1.9069 DKRBXJDIXLMOMC-WWURCJJOSA-N true DKRXODJAISNRGA-KIOYJQFDSA-N COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(C)=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1 C27H34O14 582.5550 582.194856 -0.7966 207.7400 5 14 11 2 false 41 3 0.5185 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 1.8041 DKRXODJAISNRGA-KIOYJQFDSA-N true DKRXODJAISNRGA-MHYZOFOLSA-N COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/COC(C)=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1 C27H34O14 582.5550 582.194856 -0.7966 207.7400 5 14 11 2 false 41 3 0.5185 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 1.8041 DKRXODJAISNRGA-MHYZOFOLSA-N true DKRYQWDVVHWFJF-SFVWDYPZSA-N COc1cccc2c(C3C[C@H](C)Oc4cccc(O)c43)ccc(O)c12 C21H20O4 336.3870 336.136159 4.5625 58.9200 2 4 2 0 true 25 4 0.2381 c1ccc2c(c1)OCCC2c1cccc2ccccc12 1.1482 DKRYQWDVVHWFJF-SFVWDYPZSA-N true DKZBBWMURDFHNE-NSCUHMNNSA-N COc1cc(/C=C/C=O)ccc1O C10H10O3 178.1870 178.062994 1.6129 46.5300 1 3 3 0 true 13 1 0.1000 c1ccccc1 1.3481 DKZBBWMURDFHNE-NSCUHMNNSA-N true DLCBRIYTZAIIHP-UHFFFAOYSA-N COc1coc(=O)c2c(OC)cccc12 C11H10O4 206.1970 206.057909 1.8102 48.6700 0 4 2 0 true 15 2 0.1818 O=c1occc2ccccc12 0.3412 DLCBRIYTZAIIHP-UHFFFAOYSA-N true DLEGYIRGYMGDML-MRVPVSSYSA-N COc1c(O)ccc2c1C(=O)O[C@H](CCC(=O)O)C2 C13H14O6 266.2490 266.079038 1.3471 93.0600 2 5 4 0 true 19 2 0.3846 O=C1OCCc2ccccc21 1.6942 DLEGYIRGYMGDML-MRVPVSSYSA-N true DLIKSSGEMUFQOK-PRRLNRMFSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 C21H22O10 434.3970 434.121297 -0.0170 166.1400 6 10 4 1 false 31 4 0.3810 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 2.1647 DLIKSSGEMUFQOK-PRRLNRMFSA-N true DLIKSSGEMUFQOK-SFTVRKLSSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 C21H22O10 434.3970 434.121297 -0.0170 166.1400 6 10 4 1 false 31 4 0.3810 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 2.1647 DLIKSSGEMUFQOK-SFTVRKLSSA-N true DLOLMYKOOZLTPY-UHFFFAOYSA-N O=C1c2c(cc(CO)c(O)c2O)C(=O)c2c(O)c(O)cc(O)c21 C15H10O8 318.2370 318.037567 0.4823 155.5200 6 8 1 1 false 23 3 0.0667 O=C1c2ccccc2C(=O)c2ccccc21 1.8046 DLOLMYKOOZLTPY-UHFFFAOYSA-N true DLRVVLDZNNYCBX-LIZSDCNHSA-N OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 342.2970 342.116212 -5.3972 189.5300 8 11 4 2 false 23 2 1.0000 C1CCC(COC2CCCCO2)OC1 2.1992 DLRVVLDZNNYCBX-LIZSDCNHSA-N true DLRVVLDZNNYCBX-ZZFZYMBESA-N OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C12H22O11 342.2970 342.116212 -5.3972 189.5300 8 11 4 2 false 23 2 1.0000 C1CCC(COC2CCCCO2)OC1 2.1992 DLRVVLDZNNYCBX-ZZFZYMBESA-N true DLVJMXLAMMGHAM-YFKPBYRVSA-N Cc1c(O)c(C)c2c(c1O)C(=O)O[C@@H](C)C2 C12H14O4 222.2400 222.089209 1.8160 66.7600 2 4 0 0 true 16 2 0.4167 O=C1OCCc2ccccc21 1.8970 DLVJMXLAMMGHAM-YFKPBYRVSA-N true DLVLXOYLQKCAME-DGHBBABESA-N COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O11 462.4070 462.116212 0.1003 190.2800 7 11 4 2 false 33 4 0.3182 O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12 1.9287 DLVLXOYLQKCAME-DGHBBABESA-N true DLXKJAGJQUQBCR-QNSVNVJESA-N CC(C)(O)C1Cc2cc(C[C@H]3OC(=O)C(O)=C3c3ccc(O)cc3)ccc2O1 C22H22O6 382.4120 382.141638 2.9038 96.2200 3 6 4 0 true 28 4 0.3182 O=C1C=C(c2ccccc2)C(Cc2ccc3c(c2)CCO3)O1 1.6055 DLXKJAGJQUQBCR-QNSVNVJESA-N true DLZMKPZOEYKXHQ-MQCRQNCBSA-N O=C(OCC(O)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 C16H20O10 372.3260 372.105647 -1.8869 162.9800 5 9 7 0 false 26 2 0.5000 O=C(OCCCOC1CCCCO1)c1ccccc1 1.1139 DLZMKPZOEYKXHQ-MQCRQNCBSA-N true DLZMKPZOEYKXHQ-UHFFFAOYSA-N O=C(OCC(O)COC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1 C16H20O10 372.3260 372.105647 -1.8869 162.9800 5 9 7 0 false 26 2 0.5000 O=C(OCCCOC1CCCCO1)c1ccccc1 1.1139 DLZMKPZOEYKXHQ-UHFFFAOYSA-N true DMCPFOBLJMLSNX-UHFFFAOYSA-N N#CCc1c[nH]c2ccccc12 C10H8N2 156.1880 156.068748 2.2340 39.5800 1 1 1 0 true 12 2 0.1000 c1ccc2[nH]ccc2c1 -0.3592 DMCPFOBLJMLSNX-UHFFFAOYSA-N true DMHADBQKVWXPPM-PDDCSNRZSA-N CC1=C/C/C=C(\C)CC/C=C(/C)CC[C@@H](C(C)C)\C=C\1 C20H32 272.4760 272.250401 6.6178 0.0000 0 0 1 1 true 20 1 0.6000 C1=CCC=CCCC=CCCCC=C1 2.7666 DMHADBQKVWXPPM-PDDCSNRZSA-N true DMLHPCALHMPJHS-UHFFFAOYSA-N CC(=O)c1c(C)cc2cccc(O)c2c1O C13H12O3 216.2360 216.078644 2.7620 57.5300 2 3 1 0 true 16 2 0.1538 c1ccc2ccccc2c1 1.1316 DMLHPCALHMPJHS-UHFFFAOYSA-N true 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53.6000 2 3 1 0 true 23 5 0.8000 c1cc2c(o1)CCC1C2CCC23CCC(CCC12)C3 3.2979 DNJVYWXIDISQRD-HWUKTEKMSA-N true DNJZKZJAZHFYQY-UHFFFAOYSA-N CC(C)Cc1ncc(CC(C)C)[n+]([O-])c1O C12H20N2O2 224.3040 224.152478 1.8176 60.0600 1 3 4 0 true 16 1 0.6667 c1c[nH+]ccn1 -0.1639 DNJZKZJAZHFYQY-UHFFFAOYSA-N true DNKFADXVMUNRRM-NYCRJNSTSA-N C=C1[C@]23C(=O)O[C@@H](C)[C@]2(O)C(=O)O[C@@]1(C)[C@H](O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C C25H30O8 458.5070 458.194068 1.8900 119.3600 2 8 0 0 true 33 5 0.6400 C=C1C2CC3=CC4(C=CC(=O)OC4)CCC3C13C(=O)OCC3C(=O)O2 2.1985 DNKFADXVMUNRRM-NYCRJNSTSA-N true DNVPQKQSNYMLRS-APGDWVJJSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H44O 396.6590 396.339216 7.3308 20.2300 1 1 4 1 true 29 4 0.7857 C1=C2CCCCC2C2CCC3CCCC3C2=C1 3.0392 DNVPQKQSNYMLRS-APGDWVJJSA-N true DNWOEBSKFPAKBW-DTMQFJJTSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@@]3(C)[C@@H]2CC[C@H](O)[C@@]32CO2)C1 C20H32O2 304.4740 304.240230 4.3251 32.7600 1 2 1 0 true 22 4 0.9000 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true DQWIIKBKAIPUPY-UHFFFAOYSA-N COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1 C14H16N4O5S 352.3720 352.084141 1.2530 119.5100 2 7 6 0 true 24 2 0.2143 O=S(=O)(Nc1ncccn1)c1ccccc1 -1.6202 DQWIIKBKAIPUPY-UHFFFAOYSA-N true DRAVOWXCEBXPTN-UHFFFAOYSA-N Nc1[nH]c(=O)nc2nc[nH]c12 C5H5N5O 151.1290 151.049410 -0.7716 100.4500 3 4 0 0 true 11 2 0.0000 O=c1nc2nc[nH]c2c[nH]1 -0.4803 DRAVOWXCEBXPTN-UHFFFAOYSA-N true DRCRIEWXXYROPQ-VVISUSTOSA-N CC(=O)OC[C@@]1([C@H]2OC(=O)C[C@@H]2C)CC(=O)c2c(O)ccc(-c3ccc4c(c3O)C(O)=C3C(=O)C[C@@H](C)[C@@H](OC(C)=O)[C@@]3(CO)O4)c2O1 C34H34O14 666.6320 666.194856 2.9167 212.4200 4 14 6 2 false 48 6 0.4412 O=C1CCC(C2CC(=O)c3cccc(-c4ccc5c(c4)C=C4C(=O)CCCC4O5)c3O2)O1 2.0611 DRCRIEWXXYROPQ-VVISUSTOSA-N true DRDBTDHUTFJYHV-PZMARAHQSA-N C/C=C/CCCC(C)/C(O)=C1\C(=O)[C@H](C(C)O)N(C)C1=O C16H25NO4 295.3790 295.178358 1.9715 77.8400 2 4 6 0 true 21 1 0.6250 C=C1C(=O)CNC1=O 1.5128 DRDBTDHUTFJYHV-PZMARAHQSA-N true DRDBTDHUTFJYHV-WSUZUZABSA-N 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DRLFMBDRBRZALE-UHFFFAOYSA-N true DRNGLYHKYPNTEA-UHFFFAOYSA-N NC1CCC(C(=O)O)CC1 C7H13NO2 143.1860 143.094629 0.5885 63.3200 2 2 1 0 true 10 1 0.8571 C1CCCCC1 0.0722 DRNGLYHKYPNTEA-UHFFFAOYSA-N true DRRWBCNQOKKKOL-UHFFFAOYSA-N COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC C18H16O7 344.3190 344.089603 2.8970 98.3600 2 7 4 0 true 25 3 0.1667 O=c1cc(-c2ccccc2)oc2ccccc12 1.1735 DRRWBCNQOKKKOL-UHFFFAOYSA-N true DRTQHJPVMGBUCF-XVFCMESISA-N O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 C9H12N2O6 244.2030 244.069536 -2.8519 124.7800 4 6 2 0 true 17 2 0.5556 O=c1ccn(C2CCCO2)c(=O)[nH]1 1.4898 DRTQHJPVMGBUCF-XVFCMESISA-N true DRYDKQOPVBDZMQ-OCHURCMPSA-N COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C4=C(O)C[C@H](C)[C@@H](O)[C@]4(C(=O)OC)O5)c(O)c3C(=O)C1=C(O)C[C@H](C)[C@H]2O C32H30O14 638.5780 638.163556 2.1642 226.5800 6 14 3 3 false 46 6 0.3750 O=C1C2=CCCCC2Oc2ccc(-c3ccc4c(c3)C(=O)C3=CCCCC3O4)cc21 1.2372 DRYDKQOPVBDZMQ-OCHURCMPSA-N true DRYDKQOPVBDZMQ-ZKHWAINJSA-N 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FMPIFABORGZGFA-UHFFFAOYSA-N true FMPNFDSPHNUFOS-LPJDIUFZSA-N C[C@@H]1OC(=O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@@H]12 C22H35NO2 345.5270 345.266779 4.4194 29.5400 0 3 2 0 true 25 4 0.8636 O=C1OCC2C1CC1CCCCC1C2C=CC1CCCCN1 1.2885 FMPNFDSPHNUFOS-LPJDIUFZSA-N true FMTLOAVOGWSPEF-KJRPADTMSA-N C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O C24H34O5 402.5310 402.240624 3.2127 90.9000 3 5 1 0 true 29 5 0.7917 O=c1ccc(C2CCC3C2CCC2C4CCCCC4CCC23)co1 2.9366 FMTLOAVOGWSPEF-KJRPADTMSA-N true FMUYQRFTLHAARI-UHFFFAOYSA-N CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1 C24H26O 330.4710 330.198365 6.0440 20.2300 1 1 4 1 true 25 3 0.2500 c1ccc(Cc2cccc(Cc3ccccc3)c2)cc1 -0.0673 FMUYQRFTLHAARI-UHFFFAOYSA-N true FMXWPTBQTITILA-UHFFFAOYSA-N CC(C)(NC(N)=O)C(=O)O C5H10N2O3 146.1460 146.069142 -0.4821 92.4200 3 2 2 0 true 10 0 0.6000 -0.3972 FMXWPTBQTITILA-UHFFFAOYSA-N true FNAYBWNVXASWIF-UHFFFAOYSA-N COC(=O)c1c(O)cc(OC(=O)c2c(C)c(OC)c(C)c(OC(=O)c3c(C)cc(O)cc3O)c2C)c(C)c1C C29H30O10 538.5490 538.183897 4.8875 148.8200 3 10 6 1 false 39 3 0.2759 O=C(Oc1cccc(C(=O)Oc2ccccc2)c1)c1ccccc1 0.8104 FNAYBWNVXASWIF-UHFFFAOYSA-N true FNAZRRHPUDJQCJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCC C21H44 296.5830 296.344301 8.4381 0.0000 0 0 18 1 false 21 0 1.0000 0.1163 FNAZRRHPUDJQCJ-UHFFFAOYSA-N true FNHNBWWIASUEQH-HVWQDESWSA-N COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1 C27H30O7 466.5300 466.199153 3.4364 106.2000 2 7 2 0 true 34 5 0.4815 O=C1C=CCC2CCC3Oc4cc(-c5ccccc5)oc(=O)c4CC3C12 1.9394 FNHNBWWIASUEQH-HVWQDESWSA-N true FNMHEHXNBNCPCI-QEOJJFGVSA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O C29H36O15 624.5920 624.205420 -1.0159 245.2900 9 15 10 3 false 44 4 0.4828 O=C(C=Cc1ccccc1)OCC1CC(OC2CCCCO2)CC(OCCc2ccccc2)O1 1.6969 FNMHEHXNBNCPCI-QEOJJFGVSA-N true FNORVRUYDMBCID-HNNHISDKSA-N CO[C@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]3(C)[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O C33H50O7 558.7560 558.355654 4.9877 102.2900 2 7 5 1 true 40 5 0.8182 O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1 3.4715 FNORVRUYDMBCID-HNNHISDKSA-N true FNORVRUYDMBCID-NQBHXBLZSA-N CO[C@@H]1O[C@@H]([C@@H](O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@@]3(C)[C@H](CC[C@]21C)[C@@]1(C)C=CC(=O)C(C)(C)[C@@H]1C[C@H]3OC(C)=O C33H50O7 558.7560 558.355654 4.9877 102.2900 2 7 5 1 true 40 5 0.8182 O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1 3.4715 FNORVRUYDMBCID-NQBHXBLZSA-N true FNPOHLRKVIRQFJ-UHFFFAOYSA-N COC(=O)c1cc(OC)c(Cl)c(O)c1Oc1cc(C)cc(O)c1 C16H15ClO6 338.7430 338.055716 3.6471 85.2200 2 6 4 0 true 23 2 0.1875 c1ccc(Oc2ccccc2)cc1 0.7063 FNPOHLRKVIRQFJ-UHFFFAOYSA-N true FNTJVYCFNVUBOL-ROQVLGAUSA-N O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)[C@@H]1O C21H18O12 462.3630 462.079826 -0.1522 207.3500 7 11 4 2 false 33 4 0.2381 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 1.8682 FNTJVYCFNVUBOL-ROQVLGAUSA-N true FNTJVYCFNVUBOL-ZUGPOPFOSA-N O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O C21H18O12 462.3630 462.079826 -0.1522 207.3500 7 11 4 2 false 33 4 0.2381 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 1.8682 FNTJVYCFNVUBOL-ZUGPOPFOSA-N true FNTWVIBKYQRXAE-KBUPBQIOSA-N CC(C)=CCC[C@@H]1CC[C@@](C)(O)[C@@H](C)[C@@]1(C)O C15H28O2 240.3870 240.208930 3.2809 40.4600 2 2 3 0 true 17 1 0.8667 C1CCCCC1 2.4507 FNTWVIBKYQRXAE-KBUPBQIOSA-N true FNUPUYFWZXZMIE-LSDHHAIUSA-N O=C1c2ccc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O C15H12O6 288.2550 288.063388 1.4807 107.2200 4 6 1 0 true 21 3 0.1333 O=C1CC(c2ccccc2)Oc2ccccc21 2.1101 FNUPUYFWZXZMIE-LSDHHAIUSA-N true FNUQJWPIADDMRS-UHFFFAOYSA-N CCCCCCC(C)CC(C)CCC C14H30 198.3940 198.234751 5.4192 0.0000 0 0 9 1 true 14 0 1.0000 1.1327 FNUQJWPIADDMRS-UHFFFAOYSA-N true FNVCLGWRMXTDSM-WOJBJXKFSA-N CC(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)C=C(C)C C21H22O7 386.4000 386.136553 3.4462 92.0400 0 7 3 0 true 28 3 0.3810 O=c1ccc2ccc3c(c2o1)CCCO3 2.3042 FNVCLGWRMXTDSM-WOJBJXKFSA-N true FNWWOHKUXFTKGN-UHFFFAOYSA-N CCCCCCCCCCCCCCC(C)C C17H36 240.4750 240.281701 6.7336 0.0000 0 0 13 1 false 17 0 1.0000 0.3918 FNWWOHKUXFTKGN-UHFFFAOYSA-N true FNZLKVNUWIIPSJ-UHNVWZDZSA-N O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O C5H11O8P 230.1090 230.019154 -2.6211 144.5200 5 6 6 0 false 14 0 0.8000 1.6678 FNZLKVNUWIIPSJ-UHNVWZDZSA-N true FOBNRKTURPWTQX-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(OC)c1OC C12H12O5 236.2230 236.068473 1.8188 57.9000 0 5 3 0 true 17 2 0.2500 O=c1ccc2ccccc2o1 0.7798 FOBNRKTURPWTQX-UHFFFAOYSA-N true FOBXOZMHEKILEY-PBOSXPJTSA-N C[C@@H]1CCCC2=CC[C@@H]3[C@@H](C3(C)C)[C@]21C C15H24 204.3570 204.187801 4.4150 0.0000 0 0 0 0 true 15 3 0.8667 C1=C2CCCCC2C2CC2C1 3.0043 FOBXOZMHEKILEY-PBOSXPJTSA-N true FOECFSINPHCSNE-HUESYALOSA-N CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC C44H84NO8P 786.1290 785.593455 11.7242 111.1900 0 8 40 2 false 54 0 0.8636 0.6136 FOECFSINPHCSNE-HUESYALOSA-N true FOEYJNQZQGLUKQ-UTORKUOYSA-N CC(C)=CC=C[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H](/C(C=O)=C\C[C@@H]12)[C@H](O)C[C@@]3(C)O C25H38O3 386.5760 386.282095 4.8445 57.5300 2 3 4 0 true 28 3 0.7200 C1=CC2CCCC2CC2CCCC2C1 2.9174 FOEYJNQZQGLUKQ-UTORKUOYSA-N true FOHXFLPXBUAOJM-LIBJPBHASA-N O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 C21H20O13 480.3780 480.090391 -0.8333 230.7400 9 13 4 2 false 34 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.1861 FOHXFLPXBUAOJM-LIBJPBHASA-N true FOHXFLPXBUAOJM-MGMURXEASA-N O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 C21H20O13 480.3780 480.090391 -0.8333 230.7400 9 13 4 2 false 34 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.1861 FOHXFLPXBUAOJM-MGMURXEASA-N true FOHXFLPXBUAOJM-OPAWWROQSA-N O=c1c(OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 C21H20O13 480.3780 480.090391 -0.8333 230.7400 9 13 4 2 false 34 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.1861 FOHXFLPXBUAOJM-OPAWWROQSA-N true FOHXFLPXBUAOJM-OWORMUAASA-N O=c1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 C21H20O13 480.3780 480.090391 -0.8333 230.7400 9 13 4 2 false 34 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.1861 FOHXFLPXBUAOJM-OWORMUAASA-N true FOIBRFBSPKGPOD-MKNWTFHLSA-N C/C=C(\C)C(=O)O[C@@H]1[C@H]([C@@H](OC(C)=O)[C@@]2(O)C(=O)CC[C@]3(C)C2=CC(=O)O[C@H]3c2ccoc2)C(=O)[C@H](C)[C@@H](CC(=O)OC)C1(C)C C34H42O12 642.6980 642.267627 3.7544 172.7100 1 12 8 2 false 46 4 0.5882 O=C1C=C2C(CC3CCCCC3=O)C(=O)CCC2C(c2ccoc2)O1 2.6727 FOIBRFBSPKGPOD-MKNWTFHLSA-N true FOLDSHFACNCHBB-CNQQIICXSA-N CCC(O)CCC=CC1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]23O[C@H]3[C@@H]1O C19H30O6 354.4430 354.204239 0.8231 102.6800 4 6 6 0 true 25 3 0.7895 C1=CC2OCCCC23OC3C1 2.9377 FOLDSHFACNCHBB-CNQQIICXSA-N true FONXOARHSFUBAN-UHFFFAOYSA-N CC(C)CCCCC(C)CCCC(C)C C15H32 212.4210 212.250401 5.6652 0.0000 0 0 9 1 true 15 0 1.0000 0.7025 FONXOARHSFUBAN-UHFFFAOYSA-N true FOONTNRMWNJWCL-ZSABPLCXSA-N CC1=CC(=O)CC(C)(C)C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H26O7 330.3770 330.167853 -0.6356 116.4500 4 7 4 0 true 23 2 0.8125 O=C1C=CC(COC2CCCCO2)CC1 2.5383 FOONTNRMWNJWCL-ZSABPLCXSA-N true FOOYQPJKUXSWJV-GZBFAFLISA-N CC1=C(CO)[C@@]2(C)CC[C@@H](O)C(C)(C)[C@@H]2CC1=O C15H24O3 252.3540 252.172545 2.0714 57.5300 2 3 1 0 true 18 2 0.8000 O=C1C=CC2CCCCC2C1 3.1729 FOOYQPJKUXSWJV-GZBFAFLISA-N true FOTKYAAJKYLFFN-UHFFFAOYSA-N OCCCCCCCCCCO C10H22O2 174.2840 174.161980 2.0918 40.4600 2 2 9 0 true 12 0 1.0000 0.5164 FOTKYAAJKYLFFN-UHFFFAOYSA-N true FPBVSQDBWGKPLR-REQDGWNSSA-N COC(=O)c1ccccc1/C(OC)=C1/C[C@@H](C(C)(C)O)OC1=O C17H20O6 320.3410 320.125988 1.9171 82.0600 1 6 4 0 true 23 2 0.4118 O=C1OCCC1=Cc1ccccc1 1.2657 FPBVSQDBWGKPLR-REQDGWNSSA-N true FPDXMWHJGOCDQJ-GRVUUSSDSA-N CCOC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@@]4(C)[C@@H]3C[C@H](O)[C@]21C C26H44O5 436.6330 436.318875 3.9272 86.9900 3 5 5 0 true 31 4 0.9615 C1CCC2C(C1)CCC1C3CCCC3CCC21 2.4760 FPDXMWHJGOCDQJ-GRVUUSSDSA-N true FPKYXTONBVYQDF-BLLLJJGKSA-N CC(C)=CCc1ccc(O)c2c1[C@@H](CCOC(=O)[C@H](C)O)OC2 C18H24O5 320.3850 320.162374 2.7863 75.9900 2 5 6 0 true 23 2 0.5000 c1ccc2c(c1)COC2 1.4723 FPKYXTONBVYQDF-BLLLJJGKSA-N true FPMMXOUBTPOZNW-SPYCCOATSA-N CC(=O)O[C@H](C[C@@H](OC(C)=O)C(C)(C)O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CCC(=O)C4(C)C)[C@]3(C)CC[C@]12C C34H54O6 558.8000 558.392039 6.8212 89.9000 1 6 7 2 true 40 4 0.8529 O=C1CCC2C(=CCC3C4CCCC4CCC23)C1 2.8325 FPMMXOUBTPOZNW-SPYCCOATSA-N true FPMQKXQOBKDVHF-DJHQPCGUSA-N C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C C30H50O4 474.7260 474.370910 5.6796 77.7600 3 4 5 1 true 34 4 0.9000 O=C1CC2CCCC2C2CC=C3CCCCC3C12 3.3682 FPMQKXQOBKDVHF-DJHQPCGUSA-N true FPNAKNFLJIQADW-TZBUCOGDSA-N CC1=C(C)[C@H]2C(Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(O)C(=O)/C(C)=C\[C@H](C)CC=C[C@H]3[C@@H]1O C32H38N2O5 530.6650 530.278072 3.9601 119.4900 4 5 2 1 true 39 5 0.4688 O=C1C=CCCC=CC2CC=CC3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC1 2.2549 FPNAKNFLJIQADW-TZBUCOGDSA-N true FPNKCZKRICBAKG-UHFFFAOYSA-N COc1cc(O)c2c(O)c3c(=O)cc(C)oc3cc2c1 C15H12O5 272.2560 272.068473 2.6744 79.9000 2 5 1 0 true 20 3 0.1333 O=c1ccoc2cc3ccccc3cc12 1.6241 FPNKCZKRICBAKG-UHFFFAOYSA-N true FPOYEEKZOOLVJA-DNBQVIFESA-N C[C@@H]1O[C@@H](O[C@@H]2[C@@H]3OC(c4ccc(O)c(O)c4)CO[C@@H]3O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O C29H34O15 622.5760 622.189770 -0.4794 234.2900 8 15 7 3 false 44 5 0.4828 O=C(C=Cc1ccccc1)OC1COC2OCC(c3ccccc3)OC2C1OC1CCCCO1 2.0136 FPOYEEKZOOLVJA-DNBQVIFESA-N true FPQFYIAXQDXNOR-FLBVUZLHSA-N C[C@H]1CCCC(O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1 C18H24O5 320.3850 320.162374 3.3714 86.9900 3 5 0 0 true 23 2 0.5000 O=C1OCCCCCCCCC=Cc2ccccc21 1.8694 FPQFYIAXQDXNOR-FLBVUZLHSA-N true FPTQEPFJCZGRIH-UTHRFFRBSA-N C=C(C)C#CC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@@H]1O C16H22O5 294.3470 294.146724 -0.1128 90.1500 4 5 1 0 true 21 2 0.6250 C1=CC2OCCC2CC1 2.3173 FPTQEPFJCZGRIH-UTHRFFRBSA-N true FPTQEPFJCZGRIH-WZYWGQKZSA-N C=C(C)C#CC1=C[C@H]2O[C@H](C(C)(C)O)C[C@]2(O)[C@H](O)[C@H]1O C16H22O5 294.3470 294.146724 -0.1128 90.1500 4 5 1 0 true 21 2 0.6250 C1=CC2OCCC2CC1 2.3173 FPTQEPFJCZGRIH-WZYWGQKZSA-N true FPUBLSPUCGHELU-AWEKCPRFSA-N CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC C57H106O6 887.4690 886.798941 18.3211 78.9000 0 6 51 2 false 63 0 0.8772 0.3762 FPUBLSPUCGHELU-AWEKCPRFSA-N true FPUGCISOLXNPPC-IOSLPCCCSA-N CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21 C11H15N5O4 281.2720 281.112404 -1.3259 128.5400 3 8 3 0 true 20 3 0.5455 c1ncc2ncn(C3CCCO3)c2n1 1.4661 FPUGCISOLXNPPC-IOSLPCCCSA-N true FPURTKKHMDSTTC-UDCMUZJDSA-N CO[C@@H]1O[C@@H]([C@@H](O)C(C)(C)OC)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]21C C34H52O8 588.7820 588.366219 4.6126 111.5200 2 8 6 1 true 42 5 0.8235 O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1 3.4490 FPURTKKHMDSTTC-UDCMUZJDSA-N true FPUXKXIZEIDQKW-VKMVSBOZSA-N C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O C20H24O9 408.4030 408.142032 -0.3403 128.5900 2 9 0 0 true 29 6 0.8500 O=C1CC2C(CC34C5CCC36CC(=O)OC6OC24C(=O)O5)O1 3.2480 FPUXKXIZEIDQKW-VKMVSBOZSA-N true FPVNUSGNKWDFNE-UHFFFAOYSA-N CC1=C(C(=O)O)C(CCCC(C)O)OC1=O C11H16O5 228.2440 228.099774 0.8640 83.8300 2 4 5 0 true 16 1 0.6364 O=C1C=CCO1 1.9502 FPVNUSGNKWDFNE-UHFFFAOYSA-N true FPWYMVMNRFRHQC-BVWWHRDXSA-N CC(O)/C=C/C1C(C)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)CC1(C)C C19H34O8 390.4730 390.225368 -0.8484 139.8400 6 8 5 1 true 27 2 0.8947 C1CCC(OC2CCCCO2)CC1 2.8162 FPWYMVMNRFRHQC-BVWWHRDXSA-N true FPYAYFJAGDIMEX-HQZHTGGTSA-N C/C=C/C[C@@H](C)C(=O)c1c(O)c(OC)c(OC)[nH]c1=O C14H19NO5 281.3080 281.126323 1.8827 88.6200 2 5 6 0 true 20 1 0.4286 O=c1cccc[nH]1 1.0668 FPYAYFJAGDIMEX-HQZHTGGTSA-N true FQEAIFWZMCBUMX-WLVMFVESSA-N O=C(N[C@@H](Cc1ccccc1)C(=O)O)/C(Cc1ccccc1)=N/O C18H18N2O4 326.3520 326.126657 1.8714 98.9900 3 4 7 0 true 24 2 0.1667 N=C(Cc1ccccc1)C(=O)NCCc1ccccc1 0.2472 FQEAIFWZMCBUMX-WLVMFVESSA-N true FQRNDUSBHJTZPN-MYZZLAAOSA-N CCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3C1=O C19H28O5 336.4280 336.193674 2.0605 79.2900 2 5 6 0 true 24 3 0.7368 O=C1C=CC2OCCCC23OC13 2.4869 FQRNDUSBHJTZPN-MYZZLAAOSA-N true FQSWTHMMNDRFAI-BSOCMFCZSA-N CCCC=CC=CC(O)=C1C(=O)[C@@H](CC(O)(C(=O)O)C(C)C)N(C)C1=O C19H27NO6 365.4260 365.183838 1.9825 115.1400 3 5 8 0 true 26 1 0.5263 C=C1C(=O)CNC1=O 1.7733 FQSWTHMMNDRFAI-BSOCMFCZSA-N true FQSWTHMMNDRFAI-DJJJIMSYSA-N CCCC=CC=CC(O)=C1C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O C19H27NO6 365.4260 365.183838 1.9825 115.1400 3 5 8 0 true 26 1 0.5263 C=C1C(=O)CNC1=O 1.7733 FQSWTHMMNDRFAI-DJJJIMSYSA-N true FQTLCLSUCSAZDY-KAMYIIQDSA-N C=CC(C)(O)CC/C=C(/C)CCC=C(C)C C15H26O 222.3720 222.198365 4.3963 20.2300 1 1 7 0 true 16 0 0.6000 2.9219 FQTLCLSUCSAZDY-KAMYIIQDSA-N true FQVVYSGJJLYYAS-JYASZMECSA-N CCC[C@H](O)[C@H](O)/C=C/c1cccc(O)c1C=O C14H18O4 250.2940 250.120509 1.7398 77.7600 3 4 6 0 true 18 1 0.3571 c1ccccc1 1.6066 FQVVYSGJJLYYAS-JYASZMECSA-N true FQWLMRXWKZGLFI-BQYFGGCBSA-N Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 C28H22O6 454.4780 454.141638 5.6506 110.3800 5 6 4 1 true 34 5 0.0714 C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1 1.2850 FQWLMRXWKZGLFI-BQYFGGCBSA-N true FQYGGFDZJFIDPU-JRSYHJKYSA-N C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]2O C24H32O9 464.5110 464.204633 0.4965 156.9100 6 8 3 1 false 33 5 0.7083 c1ccc2c(c1)CCC1C2CCC2CC(OC3CCCCO3)CC21 2.2419 FQYGGFDZJFIDPU-JRSYHJKYSA-N true FRASJONUBLZVQX-UHFFFAOYSA-N O=C1C=CC(=O)c2ccccc21 C10H6O2 158.1560 158.036779 1.6218 34.1400 0 2 0 0 true 12 2 0.0000 O=C1C=CC(=O)c2ccccc21 0.4927 FRASJONUBLZVQX-UHFFFAOYSA-N true FRAUJUKWSKMNJY-RSEYPYQYSA-N O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O C24H22O13 518.4270 518.106041 0.0755 213.4200 6 12 7 3 false 37 4 0.2917 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 1.7975 FRAUJUKWSKMNJY-RSEYPYQYSA-N true FRGXUZKVGGIONY-INIZCTEOSA-N CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(OC)cc(OC)cc1C2=O C23H26O7 414.4540 414.167853 4.1582 102.2900 2 7 8 0 true 30 3 0.3913 O=C1c2ccccc2C(=O)c2ccccc21 1.4208 FRGXUZKVGGIONY-INIZCTEOSA-N true FRMZOWIQVCBEAC-UHFFFAOYSA-N O=P(O)(O)N(CCO)CC(O)CO C5H14NO6P 215.1420 215.055874 -2.2734 121.4600 5 4 6 0 true 13 0 1.0000 0.0883 FRMZOWIQVCBEAC-UHFFFAOYSA-N true FRNFTGXRZQIQQY-WKJHVUHLSA-N CCCCCC[C@@H]1O[C@]23OC1CC[C@H]2C[C@@H](O)C[C@H]3O C16H28O4 284.3960 284.198759 2.3627 58.9200 2 4 5 0 true 20 3 1.0000 C1CCC23OCC(CCC2C1)O3 2.5410 FRNFTGXRZQIQQY-WKJHVUHLSA-N true FRNSWADJUOTJFG-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)c1c(O)cc(COC(C)=O)cc1C2=O C18H14O7 342.3030 342.073953 1.9449 110.1300 2 7 3 0 true 25 3 0.1667 O=C1c2ccccc2C(=O)c2ccccc21 1.5073 FRNSWADJUOTJFG-UHFFFAOYSA-N true FRZOQPPWSKEZAA-QBZXRRNTSA-N COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC C36H42O12 666.7200 666.267627 3.0890 181.4400 5 12 16 2 false 48 4 0.3889 O=C(CCc1ccccc1)CC(CCc1ccccc1)OC1CCCC(COC(=O)C=Cc2ccccc2)O1 1.2760 FRZOQPPWSKEZAA-QBZXRRNTSA-N true FSAMVJAGJWGWTQ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCOCCO C18H38O2 286.5000 286.287180 5.4766 29.4600 1 2 17 1 false 20 0 1.0000 0.1695 FSAMVJAGJWGWTQ-UHFFFAOYSA-N true FSASIHFSFGAIJM-UHFFFAOYSA-N Cn1cnc(N)c2ncnc1-2 C6H7N5 149.1570 149.070145 -0.1029 69.6200 1 4 0 0 true 11 2 0.1667 c1nc2cnc[nH]c-2n1 -0.6978 FSASIHFSFGAIJM-UHFFFAOYSA-N true FSIVQVROUQUYAU-ODKKILQESA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCC C44H80NO8P 782.0970 781.562155 11.2762 111.1900 0 8 38 2 false 54 0 0.7727 0.7313 FSIVQVROUQUYAU-ODKKILQESA-N true FSLPMRQHCOLESF-SFMCKYFRSA-N C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 C30H50O 426.7290 426.386166 8.0248 20.2300 1 1 0 1 true 31 5 0.9333 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 3.2546 FSLPMRQHCOLESF-SFMCKYFRSA-N true FSMRMYVITPBGGD-JRTVQGFMSA-N O[C@H]1C[C@H](O)[C@]2(O)CC[C@H]1N2 C7H13NO3 159.1850 159.089543 -1.4475 72.7200 4 4 0 0 true 11 2 1.0000 C1CC2CCC(C1)N2 2.4915 FSMRMYVITPBGGD-JRTVQGFMSA-N true FSNCEEGOMTYXKY-JTQLQIEISA-N O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)CN1 C12H12N2O2 216.2400 216.089878 1.2668 65.1200 3 2 1 0 true 16 3 0.2500 c1ccc2c3c([nH]c2c1)CNCC3 0.3767 FSNCEEGOMTYXKY-JTQLQIEISA-N true FSPSELPMWGWDRY-UHFFFAOYSA-N CC(=O)c1cccc(C)c1 C9H10O 134.1780 134.073165 2.1976 17.0700 0 1 1 0 true 10 1 0.2222 c1ccccc1 -1.0259 FSPSELPMWGWDRY-UHFFFAOYSA-N true FSQFJUBWBMNWOS-UHFFFAOYSA-N CCOC(=O)C1CC23C(=O)C=C(C)C1(O)C2(C)Oc1cccc(O)c1C3=O C20H20O7 372.3730 372.120903 1.5555 110.1300 2 7 2 0 true 27 4 0.4500 O=C1C=CC2CCC13C(=O)c1ccccc1OC23 1.3447 FSQFJUBWBMNWOS-UHFFFAOYSA-N true FSQQTNAZHBEJLS-UPHRSURJSA-N NC(=O)/C=C\C(=O)O C4H5NO3 115.0880 115.026943 -0.8875 80.3900 2 2 2 0 true 8 0 0.0000 0.7348 FSQQTNAZHBEJLS-UPHRSURJSA-N true FSRHYPDBOOLEFA-RYGOELPRSA-N COC(=O)[C@@]12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(O)=C3C(=O)C[C@H](C)[C@@H](O)[C@]3(C(=O)OC)O4)C(O)=C1C(=O)CC[C@H]2O C32H30O14 638.5780 638.163556 1.9134 226.5800 6 14 3 3 false 46 6 0.3750 O=C1CCCC2Oc3ccc(-c4cccc5c4OC4CCCC(=O)C4=C5)cc3C=C12 1.6351 FSRHYPDBOOLEFA-RYGOELPRSA-N true FSYDWKPCKNCRDI-OLZOCXBDSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)C[C@H]2O C15H14O6 290.2710 290.079038 2.0662 110.3800 5 6 1 0 true 21 3 0.2000 c1ccc(C2CCc3ccccc3O2)cc1 2.1088 FSYDWKPCKNCRDI-OLZOCXBDSA-N true FTODBIPDTXRIGS-ZDUSSCGKSA-N COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O C16H14O6 302.2820 302.079038 2.5185 96.2200 3 6 2 0 true 22 3 0.1875 O=C1CC(c2ccccc2)Oc2ccccc21 1.7412 FTODBIPDTXRIGS-ZDUSSCGKSA-N true FTRQCIMMGHWQLZ-VVCCJLAWSA-N COC(Cc1ccc(O)c2c1[C@@H](C[C@@H](O)[C@H](C)O)OC2)C(C)(C)O C18H28O6 340.4160 340.188589 1.4237 99.3800 4 6 7 0 true 24 2 0.6667 c1ccc2c(c1)COC2 1.8999 FTRQCIMMGHWQLZ-VVCCJLAWSA-N true FTSOCJKNRBVYAM-PLTIIZTJSA-N CC(=O)O[C@H]1[C@@H]2/C=C\C[C@H](C)/C=C(/C)C(=O)C(=O)CCC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]3[C@H](C)[C@@]1(C)O C34H40N2O7 588.7010 588.283552 3.7898 142.6300 3 7 3 1 false 43 5 0.5000 O=C1C=CCCC=CC2CCCC3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC1=O 2.1580 FTSOCJKNRBVYAM-PLTIIZTJSA-N true FTTNXWIFPFEOQT-JUDWXZBOSA-N COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1O C28H32O9 512.5550 512.204633 3.1506 135.6600 3 9 3 1 true 37 5 0.5000 O=C1C=CCC2CCC3Oc4cc(-c5ccccc5)oc(=O)c4CC3C12 2.0310 FTTNXWIFPFEOQT-JUDWXZBOSA-N true FTVKHUHJWDMWIR-FRFGAYJHSA-N O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3OC[C@@](O)(CO)[C@@H]3O)cc2)Oc2cc(O)ccc21 C26H30O13 550.5130 550.168641 -1.2577 204.8300 7 13 7 3 false 39 5 0.5000 O=C1CC(c2ccc(OC3OCCCC3OC3CCCO3)cc2)Oc2ccccc21 2.2466 FTVKHUHJWDMWIR-FRFGAYJHSA-N true FTVWIRXFELQLPI-ZDUSSCGKSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 C15H12O5 272.2560 272.068473 2.5099 86.9900 3 5 1 0 true 20 3 0.1333 O=C1CC(c2ccccc2)Oc2ccccc21 1.7603 FTVWIRXFELQLPI-ZDUSSCGKSA-N true FTZUVBRHOILKBH-LBPRGKRZSA-N COC(=O)Cc1cc(O)cc2oc(CCCCC[C@H](C)O)cc(=O)c12 C19H24O6 348.3950 348.157288 2.6978 96.9700 2 6 8 0 true 25 2 0.4737 O=c1ccoc2ccccc12 1.5613 FTZUVBRHOILKBH-LBPRGKRZSA-N true FUCYIEXQVQJBKY-DZGCQCFKSA-N CC1=C[C@H]2C(=C(C)CC[C@H]2C(C)C)CC1 C15H24 204.3570 204.187801 4.7252 0.0000 0 0 1 0 true 15 2 0.7333 C1=CC2CCCC=C2CC1 2.4712 FUCYIEXQVQJBKY-DZGCQCFKSA-N true FUGYGGDSWSUORM-UHFFFAOYSA-N C=Cc1ccc(O)cc1 C8H8O 120.1510 120.057515 2.0352 20.2300 1 1 1 0 true 9 1 0.0000 c1ccccc1 0.8641 FUGYGGDSWSUORM-UHFFFAOYSA-N true FUIJIUAAGXABAY-UHFFFAOYSA-N CCOC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1COC(C)=O C20H22O8 390.3880 390.131468 3.4469 111.5200 2 8 7 0 true 28 2 0.3000 c1ccc(Oc2ccccc2)cc1 0.7367 FUIJIUAAGXABAY-UHFFFAOYSA-N true FUMXGTFJJYUDDE-PUFHQZKVSA-N COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@H]4CC[C@@]12C C26H36O6 444.5680 444.251189 4.0844 93.0600 2 6 1 0 true 32 6 0.7692 O=C1C=CC2C=CC3C(CCC4CC5CCC43CO5)C12 2.4632 FUMXGTFJJYUDDE-PUFHQZKVSA-N true FUSUHKVFWTUUBE-UHFFFAOYSA-N C=CC(C)=O C4H6O 70.0910 70.041865 0.7614 17.0700 0 1 1 0 true 5 0 0.2500 1.0955 FUSUHKVFWTUUBE-UHFFFAOYSA-N true FUTKBYODICXHRE-UHFFFAOYSA-N Cc1cc(O)cc(O)c1C(=O)OCC(O)CO C11H14O6 242.2270 242.079038 -0.0838 107.2200 4 6 4 0 true 17 1 0.3636 c1ccccc1 1.3306 FUTKBYODICXHRE-UHFFFAOYSA-N true FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(=O)O C6H12O2 116.1600 116.083730 1.6513 37.3000 1 1 4 0 true 8 0 0.8333 0.7336 FUZZWVXGSFPDMH-UHFFFAOYSA-N true FVCOIAYSJZGECG-UHFFFAOYSA-N CCN(O)CC C4H11NO 89.1380 89.084064 0.7174 23.4700 1 2 2 0 true 6 0 1.0000 -0.1775 FVCOIAYSJZGECG-UHFFFAOYSA-N true FVFQELHSZVFPDZ-VIFPVBQESA-N CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O)c2O1 C14H14O5 262.2610 262.084124 1.5730 79.9000 2 5 1 0 true 19 3 0.3571 O=c1ccc2cc3c(cc2o1)OCC3 2.3520 FVFQELHSZVFPDZ-VIFPVBQESA-N true FVFZGRNGSUVGKQ-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(O)c1OC C17H14O7 330.2920 330.073953 2.5940 109.3600 3 7 3 0 true 24 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.5207 FVFZGRNGSUVGKQ-UHFFFAOYSA-N true FVIIUOKQRWILTI-YHDCQKTBSA-N CS[C@@]12C[C@H]3C(=O)CC[C@H](O)[C@H]3N1C(=O)[C@@H]1C[C@@H]3C(=O)CC[C@H](O)[C@H]3N1C2=O C19H24N2O6S 408.4760 408.135507 -0.6903 115.2200 2 7 1 0 true 28 5 0.7895 O=C1CCCC2C1CC1C(=O)N3C(CC4C(=O)CCCC43)C(=O)N12 1.5405 FVIIUOKQRWILTI-YHDCQKTBSA-N true FVMDYYGIDFPZAX-UHFFFAOYSA-N O=C(O)Cc1cccc(O)c1 C8H8O3 152.1490 152.047344 1.0193 57.5300 2 2 2 0 true 11 1 0.1250 c1ccccc1 0.3349 FVMDYYGIDFPZAX-UHFFFAOYSA-N true FVSOZFCTELTOAF-TUPGMFOLSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@H](N)C(=O)O C42H72NO10P 782.0090 781.489384 10.3899 171.6800 3 9 37 2 false 54 0 0.6905 0.8418 FVSOZFCTELTOAF-TUPGMFOLSA-N true FVUAMBRGAQSGFR-UHFFFAOYSA-N CCC(C)c1cc(O)ccc1O C10H14O2 166.2200 166.099380 2.6113 40.4600 2 2 2 0 true 12 1 0.4000 c1ccccc1 0.7928 FVUAMBRGAQSGFR-UHFFFAOYSA-N true FVWJYYTZTCVBKE-PGROKZIJSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C30H50O2 442.7280 442.381081 6.9972 40.4600 2 2 2 1 true 32 5 0.9333 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 3.2333 FVWJYYTZTCVBKE-PGROKZIJSA-N true FVWJYYTZTCVBKE-ROUWMTJPSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C30H50O2 442.7280 442.381081 6.9972 40.4600 2 2 2 1 true 32 5 0.9333 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 3.2333 FVWJYYTZTCVBKE-ROUWMTJPSA-N true FVXDQWZBHIXIEJ-LNDKUQBDSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC C44H80NO8P 782.0970 781.562155 11.2762 111.1900 0 8 38 2 false 54 0 0.7727 0.7313 FVXDQWZBHIXIEJ-LNDKUQBDSA-N true FVYDVAOTXPELMH-CEGBQQDLSA-N CCC(C)CC(C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@H]1C C28H39NO4 453.6230 453.287909 6.3383 71.6900 2 4 7 1 true 33 3 0.5357 O=c1[nH]cc(-c2ccccc2)cc1C1CCCCO1 1.8091 FVYDVAOTXPELMH-CEGBQQDLSA-N true FWBYBHVDDGVPDF-BHMAJAPKSA-N C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C30H46O 422.6970 422.354866 8.0090 17.0700 0 1 1 1 true 31 5 0.8333 O=C1C=CC2C(CCC3C2CCC2C4CCCC4CCC23)C1 3.1004 FWBYBHVDDGVPDF-BHMAJAPKSA-N true FWHJRKHBZLMKQW-DZLOKQDQSA-N COc1cc(/C=C/C(=O)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ccc1O C16H20O9 356.3270 356.110732 -2.0119 164.7500 6 9 9 1 false 25 1 0.3750 c1ccccc1 1.0225 FWHJRKHBZLMKQW-DZLOKQDQSA-N true FWJKNZONDWOGMI-UHFFFAOYSA-N CCC1(CC)C(=O)NC(=O)N(C)C1=O C9H14N2O3 198.2220 198.100442 0.5010 66.4800 1 3 2 0 true 14 1 0.6667 O=C1CC(=O)NC(=O)N1 -0.1339 FWJKNZONDWOGMI-UHFFFAOYSA-N true FWKBQAVMKVZEOT-STCFVSJZSA-N CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@]21CO1 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GGZMDZYQIKVYHO-RNHNHXFSSA-N true GHCZYXUOYFOXIP-UHFFFAOYSA-N CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2 C25H24O6 420.4610 420.157288 5.2697 100.1300 3 6 3 1 true 31 4 0.2400 O=c1c(-c2ccccc2)coc2c3c(ccc12)OCC=C3 2.6156 GHCZYXUOYFOXIP-UHFFFAOYSA-N true GHOKWGTUZJEAQD-ZETCQYMHSA-N CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O C9H17NO5 219.2370 219.110673 -1.0433 106.8600 4 4 6 0 true 15 0 0.7778 0.4996 GHOKWGTUZJEAQD-ZETCQYMHSA-N true GHVHDYYKJYXFGU-UHFFFAOYSA-N Cc1cc(O)c(C)c(O)c1 C8H10O2 138.1660 138.068080 1.7146 40.4600 2 2 0 0 true 10 1 0.2500 c1ccccc1 0.7246 GHVHDYYKJYXFGU-UHFFFAOYSA-N true GHVNFZFCNZKVNT-UHFFFAOYSA-N CCCCCCCCCC(=O)O C10H20O2 172.2680 172.146330 3.2117 37.3000 1 1 8 0 true 12 0 0.9000 0.5779 GHVNFZFCNZKVNT-UHFFFAOYSA-N true GHWNSHZRRTXLPH-RVSANVKCSA-N COC(=O)C[C@H]1[C@@H](C)C(=O)[C@H]2C[C@]3(CC[C@@]4(C)C(=CC(=O)O[C@@H]4c4ccoc4)C3=O)N[C@@H]2C1(C)C C27H33NO7 483.5610 483.225702 3.3143 111.9100 1 8 3 0 true 35 5 0.6296 O=C1C=C2C(=O)C3(CCC2C(c2ccoc2)O1)CC1C(=O)CCCC1N3 2.0429 GHWNSHZRRTXLPH-RVSANVKCSA-N true GIGKXOAUYMWORB-OSQNNJELSA-N CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)C3(C)C C15H22O 218.3400 218.167065 3.7381 17.0700 0 1 0 0 true 16 3 0.8000 O=C1C=C2CC3CCCC2(C1)C3 3.2874 GIGKXOAUYMWORB-OSQNNJELSA-N true GIMBKDZNMKTZMG-UHFFFAOYSA-N CC(C)c1cnccn1 C7H10N2 122.1710 122.084398 1.6000 25.7800 0 2 1 0 true 9 1 0.4286 c1cnccn1 -1.2036 GIMBKDZNMKTZMG-UHFFFAOYSA-N true GINSPIYWEDNKKY-GYSWHFCDSA-N CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CN1CCO C25H29NO5 423.5090 423.204573 3.3209 83.9100 1 6 7 0 true 31 3 0.4000 O=C1C=C2C3=CNC=CC3=CC(=O)C2O1 1.9301 GINSPIYWEDNKKY-GYSWHFCDSA-N true GIZFCCIAJXWSKK-UHFFFAOYSA-N C=Cc1ccc(OC(=O)c2ccc(O)c(NC(C)=O)c2)cc1 C17H15NO4 297.3100 297.100108 3.2128 75.6300 2 4 4 0 true 22 2 0.0588 O=C(Oc1ccccc1)c1ccccc1 -0.4840 GIZFCCIAJXWSKK-UHFFFAOYSA-N true GJFHZVPRFLHEBR-KETROQBRSA-N CC(C)=CCC/C(C)=C/Cc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O C25H28O6 424.4930 424.188589 5.4507 107.2200 4 6 6 1 true 31 3 0.3200 O=C1CC(c2ccccc2)Oc2ccccc21 2.4634 GJFHZVPRFLHEBR-KETROQBRSA-N true GJGRGJCMJUMZKN-LNLFQRSKSA-N COC(=O)c1c(C)cc(O)c(C)c1O[C@H]1C(=O)C(C)=C(O)[C@H](O)[C@]1(C)OC C19H24O8 380.3930 380.147118 1.7237 122.5200 3 8 4 0 true 27 2 0.4737 O=C1C=CCCC1Oc1ccccc1 1.4937 GJGRGJCMJUMZKN-LNLFQRSKSA-N true GJNDXQBALKCYSZ-RYUDHWBXSA-N CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O C14H20N2O3 264.3250 264.147393 0.7818 92.4200 3 3 6 0 true 19 1 0.4286 c1ccccc1 0.1475 GJNDXQBALKCYSZ-RYUDHWBXSA-N true GJQIMXVRFNLMTB-UHFFFAOYSA-N CCCCCCCCCOC(C)=O C11H22O2 186.2950 186.161980 3.3001 26.3000 0 2 8 0 true 13 0 0.9091 0.5737 GJQIMXVRFNLMTB-UHFFFAOYSA-N true GJSSYQDXZLZOLR-QMHBMSAFSA-N CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C C18H22N2O2 298.3860 298.168128 2.6894 45.3300 1 3 1 0 true 22 4 0.5000 c1cc2c3c(c[nH]c3c1)CC1NCCCC21 1.3783 GJSSYQDXZLZOLR-QMHBMSAFSA-N true GJYCSCFUJNJVHU-IHXHSXLNSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C)=C(O)C(=O)C[C@H]23)C1 C20H30O2 302.4580 302.224580 5.2062 37.3000 1 2 1 1 true 22 3 0.7500 O=C1C=CC2CCC3CCCCC3C2C1 3.2466 GJYCSCFUJNJVHU-IHXHSXLNSA-N true GKBWOXATOXYNRG-SHXSIDLTSA-N C=C1CC[C@@H]2[C@](C)(C[C@@H](O)C[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/C(=O)O C20H30O5 350.4550 350.209324 3.6318 94.8300 3 3 5 0 true 25 2 0.7000 C=C1CCC2CCCCC2C1 2.9535 GKBWOXATOXYNRG-SHXSIDLTSA-N true GKCPCPKXFGQXGS-UHFFFAOYSA-N CC(C)(C)N=NC(C)(C)C C8H18N2 142.2460 142.146999 3.0356 24.7200 0 2 0 0 true 10 0 1.0000 -0.0638 GKCPCPKXFGQXGS-UHFFFAOYSA-N true GKHCBYYBLTXYEV-UJPOAAIJSA-N OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O C13H18O6 270.2810 270.110338 -0.9969 99.3800 4 6 4 0 true 19 2 0.5385 c1ccc(COC2CCCCO2)cc1 1.6149 GKHCBYYBLTXYEV-UJPOAAIJSA-N true GKHFBIOEIDCIQT-UHFFFAOYSA-N CC1=Cc2cc(O)c(C)c(=O)n2C(C)(C)C1=O C13H15NO3 233.2670 233.105193 1.5834 59.3000 1 3 0 0 true 17 2 0.3846 O=C1C=Cc2cccc(=O)n2C1 0.8424 GKHFBIOEIDCIQT-UHFFFAOYSA-N true GLAAQZFBFGEBPS-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O C17H14O7 330.2920 330.073953 2.5940 109.3600 3 7 3 0 true 24 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.4159 GLAAQZFBFGEBPS-UHFFFAOYSA-N true GLACGTLACKLUJX-QNAXTHAFSA-N O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1 C22H26O11 466.4390 466.147512 -1.2312 175.3700 6 11 6 2 false 33 4 0.5000 O=C(OCC1=CCC2C=COC(OC3CCCCO3)C12)c1ccccc1 2.2345 GLACGTLACKLUJX-QNAXTHAFSA-N true GLDOVTGHNKAZLK-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCO C18H38O 270.5010 270.292266 6.2402 20.2300 1 1 16 1 false 19 0 1.0000 0.3951 GLDOVTGHNKAZLK-UHFFFAOYSA-N true GLDQAMYCGOIJDV-UHFFFAOYSA-N O=C(O)c1cccc(O)c1O C7H6O4 154.1210 154.026609 0.7960 77.7600 3 3 1 0 true 11 1 0.0000 c1ccccc1 0.5496 GLDQAMYCGOIJDV-UHFFFAOYSA-N true GLMWHQIFJIURES-UHFFFAOYSA-N COc1c(O)c(OC)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O C17H14O8 346.2910 346.068867 2.2996 129.5900 4 8 3 0 true 25 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.5402 GLMWHQIFJIURES-UHFFFAOYSA-N true GLTPMFUAKYLYRX-LZDXRCLUSA-N C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)OC)cccc2c1/C=C1\NC(=O)[C@H](C)NC1=O C25H33N3O4 439.5560 439.247107 2.9353 103.4500 4 4 7 0 true 32 3 0.4400 O=C1CNC(=O)C(=Cc2c[nH]c3ccccc23)N1 1.8800 GLTPMFUAKYLYRX-LZDXRCLUSA-N true GLWYBXPXOSKQAW-OALUTQOASA-N CC(C)=CCc1[nH]c2ccccc2c1C[C@@H]1N=C(O)[C@@H]2CCCN2C1=O C21H25N3O2 351.4500 351.194677 3.5488 68.6900 2 2 4 0 true 26 4 0.4286 O=C1C(Cc2c[nH]c3ccccc23)N=CC2CCCN12 0.7868 GLWYBXPXOSKQAW-OALUTQOASA-N true GLZHJAQXSQVAGB-UHFFFAOYSA-N C=CCN(CCC)C(=O)C=C C9H15NO 153.2250 153.115364 1.5970 20.3100 0 1 5 0 true 11 0 0.4444 -1.0770 GLZHJAQXSQVAGB-UHFFFAOYSA-N true GLZPCOQZEFWAFX-JXMROGBWSA-N CC(C)=CCC/C(C)=C/CO C10H18O 154.2530 154.135765 2.6714 20.2300 1 1 4 0 true 11 0 0.6000 2.9055 GLZPCOQZEFWAFX-JXMROGBWSA-N true GMACMLAJAWQCMV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC C48H94O4 735.2760 734.715211 16.4952 52.6000 0 4 44 2 false 52 0 0.9583 0.2464 GMACMLAJAWQCMV-UHFFFAOYSA-N true GMEJNPUQSVNTLA-ILFWQWRASA-N C=C(C)C(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)CO[C@]23O C31H38O9 554.6360 554.251583 4.2685 121.5000 1 9 5 1 true 40 7 0.6452 O=C1CC2C3=CC4CC5COC4C(C5)C3CCC2C(c2ccoc2)O1 2.8722 GMEJNPUQSVNTLA-ILFWQWRASA-N true GMFURTWBEPILKH-UHFFFAOYSA-N CCCC(=O)c1c(O)cccc1O C10H12O3 180.2030 180.078644 2.0806 57.5300 2 3 3 0 true 13 1 0.3000 c1ccccc1 0.6460 GMFURTWBEPILKH-UHFFFAOYSA-N true GMGRAGPXURLASU-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)c2c(oc3c(CCCCCCCCCCC)c(O)c(OC)cc23)C1=O C35H52O6 568.7950 568.376389 10.3323 96.9700 2 6 21 2 false 41 3 0.6571 O=C1C=CC(=O)c2c1oc1ccccc21 1.0256 GMGRAGPXURLASU-UHFFFAOYSA-N true GMISZFQPFDAPGI-CVJZBMGUSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 C30H26O12 578.5260 578.142426 2.9950 220.7600 10 12 3 3 false 42 6 0.2000 c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1 1.8606 GMISZFQPFDAPGI-CVJZBMGUSA-N true GMISZFQPFDAPGI-OSYQBESMSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2c1c(O)cc2c(c1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O2 C30H26O12 578.5260 578.142426 2.9950 220.7600 10 12 3 3 false 42 6 0.2000 c1ccc(C2CCc3cc(C4CC(c5ccccc5)Oc5ccccc54)ccc3O2)cc1 1.8606 GMISZFQPFDAPGI-OSYQBESMSA-N true GMKMEZVLHJARHF-SYDPRGILSA-N N[C@H](CCC[C@H](N)C(=O)O)C(=O)O C7H14N2O4 190.1990 190.095357 -1.0195 126.6400 4 4 6 0 true 13 0 0.7143 0.8519 GMKMEZVLHJARHF-SYDPRGILSA-N true GMKMEZVLHJARHF-WHFBIAKZSA-N N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O C7H14N2O4 190.1990 190.095357 -1.0195 126.6400 4 4 6 0 true 13 0 0.7143 0.8519 GMKMEZVLHJARHF-WHFBIAKZSA-N true GMLDZDDTZKXJLU-JKSUJKDBSA-N COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC C22H24O7 400.4270 400.152203 3.0155 72.4500 0 7 7 0 true 29 4 0.4091 O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1 1.1775 GMLDZDDTZKXJLU-JKSUJKDBSA-N true GMOFEFNDXZDKOI-CZFRINIUSA-N COc1cc(O)c(Cc2c(O)cc(OC)c3c(O)c4c(cc23)C[C@](C)(O)CC4=O)c2cc3c(c(O)c12)C(=O)C[C@](C)(O)C3 C33H32O10 588.6090 588.199547 4.1832 173.9800 6 10 4 2 false 43 6 0.3333 O=C1CCCc2cc3c(Cc4cccc5cc6c(cc45)CCCC6=O)cccc3cc21 1.1210 GMOFEFNDXZDKOI-CZFRINIUSA-N true GMQFOKBGMKVUQZ-UHFFFAOYSA-N COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1 C19H18O8 374.3450 374.100168 2.9056 107.5900 2 8 5 0 true 27 3 0.2105 O=c1cc(-c2ccccc2)oc2ccccc12 1.3943 GMQFOKBGMKVUQZ-UHFFFAOYSA-N true GMQXOLRKJQWPNB-MVVLSVRYSA-N C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1 C25H32O12 524.5190 524.189376 -0.3398 181.4400 5 12 9 2 false 37 3 0.5200 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 1.9146 GMQXOLRKJQWPNB-MVVLSVRYSA-N true GMYLPJSOUAYAGD-UGFNMZIJSA-N CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O C29H32O16 636.5590 636.169035 -1.1730 255.2700 8 16 7 3 false 45 5 0.4483 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O=C1NC2(CC3CCC=CC3O2)C(=O)NC1=Cc1ccccc1 1.1985 HCKQCACCKTUAQG-NSBANYLGSA-N true HCRBXQFHJMCTLF-UHFFFAOYSA-N CCOC(=O)C(C)CC C7H14O2 130.1870 130.099380 1.5956 26.3000 0 2 3 0 true 9 0 0.8571 0.4044 HCRBXQFHJMCTLF-UHFFFAOYSA-N true HCTMLWLGLOOXBU-UHFFFAOYSA-N COc1cc2c(c(OC)c1O)CNC2=O C10H11NO4 209.2010 209.068808 0.6528 67.7900 2 4 2 0 true 15 2 0.3000 O=C1NCc2ccccc21 1.4507 HCTMLWLGLOOXBU-UHFFFAOYSA-N true HCXVJBMSMIARIN-PHZDYDNGSA-N CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C29H48O 412.7020 412.370516 7.8008 20.2300 1 1 5 1 true 30 4 0.8621 C1=C2CCCCC2C2CCC3CCCC3C2C1 2.8017 HCXVJBMSMIARIN-PHZDYDNGSA-N true HCYGJXYCUXDCHD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC(CC)CC C26H54 366.7180 366.422552 10.2445 0.0000 0 0 22 1 false 26 0 1.0000 0.3847 HCYGJXYCUXDCHD-UHFFFAOYSA-N true HCZHHEIFKROPDY-UHFFFAOYSA-N O=C(O)c1cc(=O)c2ccccc2[nH]1 C10H7NO3 189.1700 189.042593 1.2263 70.1600 2 2 1 0 true 14 2 0.0000 O=c1cc[nH]c2ccccc12 0.0089 HCZHHEIFKROPDY-UHFFFAOYSA-N true HDDSHPAODJUKPD-UHFFFAOYSA-N COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1 C15H13N3O2S 299.3550 299.072848 3.8924 67.0100 2 4 3 0 true 21 3 0.0667 c1ccc(Sc2ccc3nc[nH]c3c2)cc1 -1.1610 HDDSHPAODJUKPD-UHFFFAOYSA-N true HDGBHYXZLPCUJI-UHFFFAOYSA-N CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC)c1 C23H38O3 362.5540 362.282095 7.0271 46.5300 1 2 16 1 false 26 1 0.6957 c1ccccc1 0.1999 HDGBHYXZLPCUJI-UHFFFAOYSA-N true HDGGACUUOSAWJS-UHFFFAOYSA-N CC(F)C1CC1 C5H9F 88.1250 88.068829 1.7544 0.0000 0 0 1 0 true 6 1 1.0000 C1CC1 -0.4810 HDGGACUUOSAWJS-UHFFFAOYSA-N true HDHQZCHIXUUSMK-UHFFFAOYSA-N O=c1cc(O)c2ccccc2[nH]1 C9H7NO2 161.1600 161.047678 1.2337 53.0900 2 2 0 0 true 12 2 0.0000 O=c1ccc2ccccc2[nH]1 0.0721 HDHQZCHIXUUSMK-UHFFFAOYSA-N true HDHWXNWXFRRTAE-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(=O)c3c(C(=O)OC)cccc3oc2c1 C18H14O7 342.3030 342.073953 2.5280 92.0400 0 7 3 0 true 25 3 0.1667 O=c1c2ccccc2oc2ccccc12 0.4865 HDHWXNWXFRRTAE-UHFFFAOYSA-N true HDNZXNSIEVCICP-UXBLZVDNSA-N C/C(=C\COc1ccc(C=O)cc1)CO C12H14O3 206.2410 206.094294 1.8165 46.5300 1 3 5 0 true 15 1 0.2500 c1ccccc1 1.2663 HDNZXNSIEVCICP-UXBLZVDNSA-N true HDPUXESLSOZSIB-UHFFFAOYSA-N CC(C)CCCC(C)CCCC(C)CCO C15H32O 228.4200 228.245316 4.6376 20.2300 1 1 10 0 true 16 0 1.0000 1.0297 HDPUXESLSOZSIB-UHFFFAOYSA-N true HDTRYLNUVZCQOY-BTLHAWITSA-N OC[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 342.2970 342.116212 -5.3972 189.5300 8 11 4 2 false 23 2 1.0000 C1CCC(OC2CCCCO2)OC1 1.5787 HDTRYLNUVZCQOY-BTLHAWITSA-N true HDTRYLNUVZCQOY-LIZSDCNHSA-N OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C12H22O11 342.2970 342.116212 -5.3972 189.5300 8 11 4 2 false 23 2 1.0000 C1CCC(OC2CCCCO2)OC1 1.5787 HDTRYLNUVZCQOY-LIZSDCNHSA-N true HDXXGJAGUJYVES-YFFVWHPVSA-N CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC C37H69O8P 672.9250 672.473006 10.8455 119.3600 2 6 34 2 false 46 0 0.8378 0.7095 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472.355260 6.0603 77.7600 3 3 1 1 true 34 5 0.9000 C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 3.2643 HFGSQOYIOKBQOW-ZSDYHTTISA-N true HFJRKMMYBMWEAD-UHFFFAOYSA-N CCCCCCCCCCCC=O C12H24O 184.3230 184.182715 4.1062 17.0700 0 1 10 0 true 13 0 0.9167 1.0667 HFJRKMMYBMWEAD-UHFFFAOYSA-N true HFJWATQNEDWZFR-QWRGUYRKSA-N NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O C14H17N3O3 275.3080 275.126991 -0.5222 101.2900 3 3 5 0 true 20 2 0.3571 O=C1CNC(=O)C(Cc2ccccc2)N1 0.4877 HFJWATQNEDWZFR-QWRGUYRKSA-N true HFLGBNBLMBSXEM-UHFFFAOYSA-N CCc1ccc(O)c(O)c1 C8H10O2 138.1660 138.068080 1.6602 40.4600 2 2 1 0 true 10 1 0.2500 c1ccccc1 0.5836 HFLGBNBLMBSXEM-UHFFFAOYSA-N true HFPQKJMLIONCGP-UHFFFAOYSA-N COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3cc2c1 C16H14O5 286.2830 286.084124 2.9774 68.9000 1 5 2 0 true 21 3 0.1875 O=c1ccoc2cc3ccccc3cc12 1.4407 HFPQKJMLIONCGP-UHFFFAOYSA-N true HFPRYXALJSRPBC-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)C(O)C(O)CO C21H42O4 358.5630 358.308310 4.5311 77.7600 3 4 19 0 false 25 0 0.9524 0.5587 HFPRYXALJSRPBC-UHFFFAOYSA-N true HFSXHZZDNDGLQN-ZVIOFETBSA-N C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@@H]12 C21H30O5 362.4660 362.209324 1.6391 94.8300 3 5 3 0 true 26 4 0.8095 O=C1C=C2CCC3C4CCCC4CCC3C2CC1 2.6235 HFSXHZZDNDGLQN-ZVIOFETBSA-N true HFVMLYAGWXSTQI-QYXZOKGRSA-N C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 C19H28O 272.4320 272.214016 4.7643 17.0700 0 1 0 0 true 20 4 0.8421 O=C1CCC2C(CCC3C4CC=CC4CCC23)C1 2.7357 HFVMLYAGWXSTQI-QYXZOKGRSA-N true HFWMLSNVDWMIEV-GCWZKKBRSA-N CCC/C=C/CCC(=O)C(C)C(=O)N1CCC[C@@H]1CO C16H27NO3 281.3960 281.199094 2.3114 57.6100 1 3 8 0 true 20 1 0.7500 C1CCNC1 0.7726 HFWMLSNVDWMIEV-GCWZKKBRSA-N true HFWSXNDMKGHKRD-NHCUHLMSSA-N COc1c(O)cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(OC)c(O)c2)cc1O C24H22O11 486.4290 486.116212 2.8392 175.3700 6 11 5 2 false 35 4 0.2083 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 1.5916 HFWSXNDMKGHKRD-NHCUHLMSSA-N true HFWZFFCNOVVKQT-OFDQUPMBSA-N COc1ccc2c(c1OC)O[C@]13C(=O)N4O[C@H]5[C@H](O)C=C[C@@H](Cl)[C@@]5(O)C[C@@]4(SS[C@H]21)C(=O)N3C C21H21ClN2O8S2 528.9920 528.042785 1.1986 118.0000 2 10 2 1 true 34 7 0.5238 O=C1N2OC3CC=CCC3CC23SSC2c4ccccc4OC12NC3=O 1.6685 HFWZFFCNOVVKQT-OFDQUPMBSA-N true HFZOLZVOTSSKSM-WSZRMNBISA-N CC[C@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](Cc2ccccc2)C(=O)N1 C23H25N3O4 407.4700 407.184506 2.6687 80.2300 1 5 5 0 true 30 4 0.3478 O=C1NC=C2N=C3OC=CC=CC3C(=O)N2C1Cc1ccccc1 0.6554 HFZOLZVOTSSKSM-WSZRMNBISA-N true HFZTVRRNBDAJIS-PERNPGNGSA-N C[C@H]1CO[C@]2(C)Oc3c(c4c(c5c3C[C@@H]3[C@@H](C)CO[C@]3(C)O5)C[C@@H]3[C@@H](C)CO[C@]3(C)O4)C[C@H]12 C27H36O6 456.5790 456.251189 4.4874 55.3800 0 6 0 0 true 33 7 0.7778 C1CC2Cc3c(c4c(c5c3OC3OCCC3C5)OC3OCCC3C4)OC2O1 1.1051 HFZTVRRNBDAJIS-PERNPGNGSA-N true HGFHCUWWDIJQON-DVORCMKRSA-N CC(=O)O[C@H]1c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 C28H29NO7 491.5400 491.194402 4.7309 104.9300 0 8 2 0 true 36 6 0.5000 O=C1C=C2c3cc4c(nc3CCC2C(c2ccoc2)O1)C1OC(=O)CC1CC4 2.2033 HGFHCUWWDIJQON-DVORCMKRSA-N true HGJXAVROWQLCTP-YABCKIEDSA-N O=C(O)C[C@@H]1C(=O)O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@H]1[C@H](O)C(=O)O3 C41H30O27 954.6640 954.097446 -0.0017 447.0900 13 26 4 3 false 68 8 0.2439 O=C1CC2CC(=O)OC3C4COC(=O)c5ccccc5-c5ccccc5C(=O)OC3C(OC(=O)c3cccc(c32)O1)C(OC(=O)c1ccccc1)O4 1.4895 HGJXAVROWQLCTP-YABCKIEDSA-N true HGNRJCINZYHNOU-LURJTMIESA-N NCCCC[C@H](N)C(=O)NCC(=O)O C8H17N3O3 203.2420 203.126991 -1.3565 118.4400 4 4 7 0 true 14 0 0.7500 0.6978 HGNRJCINZYHNOU-LURJTMIESA-N true HGRKCBGERCWAPT-AJLYFVEGSA-N CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccc(OCC=C(C)C)cc1)C(=O)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(O)Cc1ccccc1 C38H52N4O9 708.8530 708.373429 2.0883 185.8100 5 8 18 1 false 51 3 0.5000 O=C(CNC(=O)CNC(=O)C1CCCN1C(=O)CCc1ccccc1)NCCc1ccccc1 0.3209 HGRKCBGERCWAPT-AJLYFVEGSA-N true HGXBRUKMWQGOIE-AFHBHXEDSA-N COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O)c(OC)c2)ccc1O C20H22O6 358.3900 358.141638 3.1902 77.3800 2 6 4 0 true 26 4 0.4000 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 0.9965 HGXBRUKMWQGOIE-AFHBHXEDSA-N true HGXBRUKMWQGOIE-WZBLMQSHSA-N COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@H]3c2ccc(O)c(OC)c2)ccc1O C20H22O6 358.3900 358.141638 3.1902 77.3800 2 6 4 0 true 26 4 0.4000 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 0.9965 HGXBRUKMWQGOIE-WZBLMQSHSA-N true HGZDGKOKKUFJII-PEHGTWAWSA-N C=CCC[C@H]1C=C(C(O)CC)C(=O)O1 C11H16O3 196.2460 196.109944 1.5753 46.5300 1 3 5 0 true 14 1 0.5455 O=C1C=CCO1 2.1376 HGZDGKOKKUFJII-PEHGTWAWSA-N true HHDWSDSMWJQURA-MHKXYFPYSA-N C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O C19H24O5 332.3960 332.162374 2.1362 83.8300 2 4 1 0 true 24 5 0.7895 C=C1CC23CC1CCC2C12CCCC(C(=O)O1)C2C3 3.2772 HHDWSDSMWJQURA-MHKXYFPYSA-N true HHISXAMXDOTYRX-BHYGNILZSA-N C=CC(C)(C)c1[nH]c2ccccc2c1[C@@H](O)[C@@H]1NC(=O)[C@@H]2CCCN2C1=O C21H25N3O3 367.4490 367.189592 2.1543 85.4300 3 3 4 0 true 27 4 0.4286 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12 1.1563 HHISXAMXDOTYRX-BHYGNILZSA-N true HHLSDNCZICXJDV-ROUUACIJSA-N C=C(C)[C@H](O)[C@@H](O)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 C21H22O7 386.4000 386.136553 3.1423 105.4500 3 7 4 0 true 28 3 0.2857 O=C1OCc2ccccc2Oc2ccccc21 1.4918 HHLSDNCZICXJDV-ROUUACIJSA-N true HHLSDNCZICXJDV-ZWKOTPCHSA-N C=C(C)[C@H](O)[C@H](O)c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 C21H22O7 386.4000 386.136553 3.1423 105.4500 3 7 4 0 true 28 3 0.2857 O=C1OCc2ccccc2Oc2ccccc21 1.4918 HHLSDNCZICXJDV-ZWKOTPCHSA-N true HHNLQBYPOOATIP-UHFFFAOYSA-N CC(C)CCOC(=O)CC(S)C(=O)OCCC(C)C C14H26O4S 290.4250 290.155180 2.8535 52.6000 1 5 9 0 true 19 0 0.8571 0.0802 HHNLQBYPOOATIP-UHFFFAOYSA-N true HHVBNMJIUHMSJK-JKRAONCPSA-N COc1ccc(C=C2NC(=O)[C@@]34C[C@]5(O)[C@@H](C=C[C@@H](O)[C@@H]5ON3C2=O)S4)c(O)c1OC C20H20N2O8S 448.4530 448.094037 -0.1139 137.7900 4 9 3 0 true 31 5 0.4000 O=C1C(=Cc2ccccc2)NC(=O)C23CC4C(CC=CC4S2)ON13 1.3660 HHVBNMJIUHMSJK-JKRAONCPSA-N true HHVGNERHSSAHHN-XYZCENFISA-N COc1cc(OC)c2c(c1)C(=O)O[C@H]2c1coc(C[C@H](C)O)cc1=O C18H18O7 346.3350 346.105253 1.8401 95.2000 1 7 5 0 true 25 3 0.3333 O=C1OC(c2coccc2=O)c2ccccc21 1.4597 HHVGNERHSSAHHN-XYZCENFISA-N true HIBCVFMAAXAQGB-UHFFFAOYSA-N Cc1cc2c(c3c1C(=O)Oc1c(C)c4c(c(O)c1O3)C(=O)OC4)CO2 C18H12O7 340.2870 340.058303 2.8967 91.2900 1 7 0 0 true 25 5 0.2222 O=C1OCc2cc3c(cc21)Oc1c(ccc2c1CO2)C(=O)O3 1.3421 HIBCVFMAAXAQGB-UHFFFAOYSA-N true HIDODKLFTVMWQL-ZCFIWIBFSA-N O=C(O)CC[C@H]1CCCN1 C7H13NO2 143.1860 143.094629 0.6032 49.3300 2 2 3 0 true 10 1 0.8571 C1CCNC1 1.1009 HIDODKLFTVMWQL-ZCFIWIBFSA-N true HIFLTWHGASFARX-CIBVIZDISA-N COc1cc(C[C@H]2CO[C@H](c3cc(OC)c(O)c(OC)c3)[C@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C28H38O13 582.5990 582.231241 0.4951 185.9900 6 13 11 3 false 41 4 0.5714 c1ccc(CC2COC(c3ccccc3)C2COC2CCCCO2)cc1 1.6792 HIFLTWHGASFARX-CIBVIZDISA-N true HIGQPQRQIQDZMP-FLIBITNWSA-N CC(=O)OC/C=C(/C)CCC=C(C)C C12H20O2 196.2900 196.146330 3.2422 26.3000 0 2 5 0 true 14 0 0.5833 2.4007 HIGQPQRQIQDZMP-FLIBITNWSA-N true HIOROZIUERMMRQ-UHFFFAOYSA-N CN1CCCC1c1ccc[n+](C)c1 C11H17N2+ 177.2710 177.138625 1.2778 7.1200 0 1 1 0 true 13 2 0.5455 c1c[nH+]cc(C2CCCN2)c1 0.4017 HIOROZIUERMMRQ-UHFFFAOYSA-N true HITZIDGSAVZVQH-UHFFFAOYSA-N COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O C22H22O7 398.4110 398.136553 1.7458 102.2900 2 7 6 0 true 29 3 0.2727 O=C(OCC1=CCCC(OC(=O)c2ccccc2)C1)c1ccccc1 1.2719 HITZIDGSAVZVQH-UHFFFAOYSA-N true HIYHCUOXLSUVIZ-OKDJTYDRSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](OC)C[C@@H]3O C17H24O4 292.3750 292.167459 2.3705 55.7600 1 4 2 0 true 21 3 0.7059 O=C1CCCC2=C1CC1CCCC1O2 3.4017 HIYHCUOXLSUVIZ-OKDJTYDRSA-N true HJBWJAPEBGSQPR-UHFFFAOYSA-N COc1ccc(C=CC(=O)O)cc1OC C11H12O4 208.2130 208.073559 1.8016 55.7600 1 3 4 0 true 15 1 0.1818 c1ccccc1 0.4156 HJBWJAPEBGSQPR-UHFFFAOYSA-N true HJKGBRPNSJADMB-UHFFFAOYSA-N c1ccc(-c2cccnc2)cc1 C11H9N 155.2000 155.073499 2.7486 12.8900 0 1 1 0 true 12 2 0.0000 c1ccc(-c2cccnc2)cc1 -1.0053 HJKGBRPNSJADMB-UHFFFAOYSA-N true HJOVHMDZYOCNQW-UHFFFAOYSA-N CC1=CC(=O)CC(C)(C)C1 C9H14O 138.2100 138.104465 2.3218 17.0700 0 1 0 0 true 10 1 0.6667 O=C1C=CCCC1 1.2928 HJOVHMDZYOCNQW-UHFFFAOYSA-N true HJRVLGWTJSLQIG-ABNMXWHVSA-N CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C C41H70O13 770.9980 770.481642 1.7589 218.9900 9 13 9 3 false 54 6 0.9512 C1CCC(OCC2CCCC(OCC3CCC4C3CCC3C5CCCCC5CCC34)O2)OC1 2.7339 HJRVLGWTJSLQIG-ABNMXWHVSA-N true HJTVQHVGMGKONQ-LUZURFALSA-N COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O C20H18O5 338.3590 338.115424 3.3613 83.8300 2 5 7 0 true 25 2 0.1000 O=C(C=Cc1ccccc1)CC(=O)C=Cc1ccccc1 0.9297 HJTVQHVGMGKONQ-LUZURFALSA-N true HKEAFJYKMMKDOR-VPRICQMDSA-N O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12 C21H20O9 416.3820 416.110732 0.3861 160.8200 6 9 3 1 false 30 4 0.2857 O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 1.7459 HKEAFJYKMMKDOR-VPRICQMDSA-N true HKFUVFCXZWXWEF-CPPKSIGKSA-N CC(C)C[C@@H]1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O C51H55N5O8 866.0280 865.405064 4.3010 192.0300 6 8 12 2 false 64 6 0.2941 O=C1COC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)N1 0.6266 HKFUVFCXZWXWEF-CPPKSIGKSA-N true HKIPZBSQJPFABU-RMKNXTFCSA-N OCc1ccc(/C=C2/C=NCCC2)o1 C11H13NO2 191.2300 191.094629 2.0199 45.7300 1 3 2 0 true 14 2 0.3636 C1=NCCCC1=Cc1ccco1 0.3281 HKIPZBSQJPFABU-RMKNXTFCSA-N true HKODIGSRFALUTA-JTLQZVBZSA-N C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 C18H25NO5 335.4000 335.173273 1.1928 76.0700 1 6 0 0 true 24 3 0.6667 C=C1CCCC(=O)OCC2=CCN3CCC(OC1=O)C23 2.9594 HKODIGSRFALUTA-JTLQZVBZSA-N true HKOWJJOAGRPWDG-ZCFIWIBFSA-N O=C(O)CC[C@@H]1Cc2c(O)ccc(O)c2C(=O)O1 C12H12O6 252.2220 252.063388 1.0441 104.0600 3 5 3 0 true 18 2 0.3333 O=C1OCCc2ccccc21 1.5489 HKOWJJOAGRPWDG-ZCFIWIBFSA-N true HKPGWUPXXPIOAN-XMTAIGAMSA-N O=C(/C=C/c1ccc(O)cc1)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1 C24H20O9 452.4150 452.110732 3.2216 156.9100 6 9 4 1 false 33 4 0.1250 O=C(C=Cc1ccccc1)OC1Cc2ccccc2OC1c1ccccc1 1.8544 HKPGWUPXXPIOAN-XMTAIGAMSA-N true HKQYGTCOTHHOMP-UHFFFAOYSA-N COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 C16H12O4 268.2680 268.073559 3.1742 59.6700 1 4 2 0 true 20 3 0.0625 O=c1c(-c2ccccc2)coc2ccccc12 0.6676 HKQYGTCOTHHOMP-UHFFFAOYSA-N true HKSDVVJONLXYKL-UHFFFAOYSA-N CCC1OC1CC=CCC=CCCCCCCCC(=O)O C18H30O3 294.4350 294.219495 4.8717 49.8300 1 2 13 0 false 21 1 0.7222 C1CO1 1.8696 HKSDVVJONLXYKL-UHFFFAOYSA-N true HKSZLNNOFSGOKW-FYTWVXJKSA-N CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 C28H26N4O3 466.5410 466.200491 4.3540 69.4500 2 4 2 0 true 35 8 0.3214 O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCCC3O1 1.2925 HKSZLNNOFSGOKW-FYTWVXJKSA-N true HKVGJQVJNQRJPO-VTDDDATNSA-N C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1 C24H30O13 526.4910 526.168641 -0.7226 212.6700 7 12 9 3 false 37 3 0.5000 C=C1C(CC(=O)OCCc2ccccc2)C=COC1OC1CCCCO1 2.0655 HKVGJQVJNQRJPO-VTDDDATNSA-N true HKXDEFUWXMTUSX-IGYOEHHJSA-N C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H](C(=O)c1cc(C)c(O)c(C)c1O)[C@H]2/C=C/C C28H32O7 480.5570 480.214803 4.1891 132.1300 4 7 5 0 true 35 4 0.3929 C=C1C(=O)C2CC(C(=O)c3ccccc3)C1CC2=O 1.5435 HKXDEFUWXMTUSX-IGYOEHHJSA-N true HKZGZNSIWGBZTM-ABIYHTILSA-N COc1cc(/C=C/C(=O)O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC[C@@]6(C)CCC(C)(C)C[C@H]65)[C@]4(C)CC[C@H]3C2(C)C)ccc1O C40H58O4 602.9000 602.433510 10.1474 55.7600 1 4 4 2 true 44 6 0.7250 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4=CCC5CCCCC5C4CCC32)C1 2.4644 HKZGZNSIWGBZTM-ABIYHTILSA-N true HKZGZNSIWGBZTM-CUFZQUIQSA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC[C@@]6(C)CCC(C)(C)C[C@H]65)[C@]4(C)CC[C@H]3C2(C)C)ccc1O C40H58O4 602.9000 602.433510 10.1474 55.7600 1 4 4 2 true 44 6 0.7250 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4=CCC5CCCCC5C4CCC32)C1 2.4644 HKZGZNSIWGBZTM-CUFZQUIQSA-N true HKZGZNSIWGBZTM-NYPDAYKXSA-N COc1cc(/C=C\C(=O)O[C@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)C(=CC[C@@]6(C)CCC(C)(C)C[C@H]65)[C@]4(C)CC[C@H]3C2(C)C)ccc1O C40H58O4 602.9000 602.433510 10.1474 55.7600 1 4 4 2 true 44 6 0.7250 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C4=CCC5CCCCC5C4CCC32)C1 2.4644 HKZGZNSIWGBZTM-NYPDAYKXSA-N true HKZWWQIFBARFIO-ISBGAOHTSA-N CC1(C)CC2=C(Cc3cc4c(cc32)NC(=O)[C@@]2(C)[C@@H](CC[C@@]3(O)C5=CC(=O)C6O[C@@]5(CC[C@@]32C)OC6(C)C)CC4=O)C(C)(C)O1 C37H45NO7 615.7670 615.319603 5.8456 111.1600 2 7 0 2 true 45 8 0.6486 O=C1CC2CCC3C4=CC(=O)C5COC4(CCC3C2C(=O)Nc2cc3c(cc21)CC1=C3CCOC1)O5 2.1411 HKZWWQIFBARFIO-ISBGAOHTSA-N true HLISFLFEEBTXRV-FRZHUQNDSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OC[C@H](N)C(=O)O C24H44NO9P 521.5880 521.275369 4.2495 165.6100 4 8 23 1 false 35 0 0.7500 1.2599 HLISFLFEEBTXRV-FRZHUQNDSA-N true HLKWNCCNDMCUHL-OKDJTYDRSA-N C=C(CO)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](OC)C[C@@H]3O C17H24O5 308.3740 308.162374 1.3429 75.9900 2 5 3 0 true 22 3 0.7059 O=C1CCCC2=C1CC1CCCC1O2 3.4592 HLKWNCCNDMCUHL-OKDJTYDRSA-N true HLOIDCWKBJKBMD-YDHLFZDLSA-N C=C1[C@H](O)[C@@H](O)CC(C)(C)[C@]12CC=C(CO)CC2 C15H24O3 252.3540 252.172545 1.7833 60.6900 3 3 1 0 true 18 2 0.7333 C=C1CCCCC12CC=CCC2 3.1457 HLOIDCWKBJKBMD-YDHLFZDLSA-N true HLONHEIIGSDLQH-GWCFXTLKSA-N COC(=O)Cc1cc(O)cc(O)c1C(=O)C[C@@H]1CCC[C@H](C)O1 C17H22O6 322.3570 322.141638 2.3437 93.0600 2 6 5 0 true 23 2 0.5294 O=C(CC1CCCCO1)c1ccccc1 1.1505 HLONHEIIGSDLQH-GWCFXTLKSA-N true HLYUQLKTDIGSLM-SSVGBVEASA-N CC(C)C[C@@H]1OC(=O)[C@H](C)NC(=O)[C@H](C(C)(C)O)OC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](Cc2ccccc2)N(C)C1=O C31H46N4O9 618.7280 618.326479 0.5666 171.6500 3 9 5 1 false 44 2 0.6129 O=C1CNC(=O)C(Cc2ccccc2)NC(=O)COC(=O)CNC(=O)COC(=O)CN1 1.5506 HLYUQLKTDIGSLM-SSVGBVEASA-N true HLZKNKRTKFSKGZ-UHFFFAOYSA-N CCCCCCCCCCCCCCO C14H30O 214.3930 214.229666 4.6798 20.2300 1 1 12 0 false 15 0 1.0000 0.5004 HLZKNKRTKFSKGZ-UHFFFAOYSA-N true HMAUJNAGOIPKDG-UHFFFAOYSA-N Cc1cc(=O)c2c(O)c(C)c(O)cc2o1 C11H10O4 206.1970 206.057909 1.8210 70.6700 2 4 0 0 true 15 2 0.1818 O=c1ccoc2ccccc12 1.8407 HMAUJNAGOIPKDG-UHFFFAOYSA-N true HMCMTJPPXSGYJY-UHFFFAOYSA-N O=C(O)CCc1ccc(O)cc1O C9H10O4 182.1750 182.057909 1.1150 77.7600 3 3 3 0 true 13 1 0.2222 c1ccccc1 0.9329 HMCMTJPPXSGYJY-UHFFFAOYSA-N true HMEVTIABBNMIHI-KXHHVGMCSA-N COC(=O)c1cc(OC)c(O)c2oc3c(c(=O)c12)[C@@H](O)O[C@H](C)C3 C16H16O8 336.2960 336.084517 1.2459 115.4300 2 8 2 0 true 24 3 0.3750 O=c1c2c(oc3ccccc13)CCOC2 1.5348 HMEVTIABBNMIHI-KXHHVGMCSA-N true HMIMHGZMSJACHB-ILTAKGHYSA-N COc1c(-c2cc(O)c3c(c2OC)C(=O)c2cc(O)c(C)cc2C3=O)cc(O)c2c1C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@H]1O)C2=O C32H26O12 602.5480 602.142426 2.1235 208.1200 6 12 3 3 false 44 6 0.2500 O=C1C2=C(CCCC2)C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 1.4678 HMIMHGZMSJACHB-ILTAKGHYSA-N true HMIMHGZMSJACHB-YYAADSQRSA-N COc1c(-c2cc(O)c3c(c2OC)C(=O)c2cc(O)c(C)cc2C3=O)cc(O)c2c1C(=O)C1=C(C[C@@H](O)[C@](C)(O)[C@H]1O)C2=O C32H26O12 602.5480 602.142426 2.1235 208.1200 6 12 3 3 false 44 6 0.2500 O=C1C2=C(CCCC2)C(=O)c2cc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 1.4678 HMIMHGZMSJACHB-YYAADSQRSA-N true HMJIYCCIJYRONP-UHFFFAOYSA-N COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 C19H21N3O5 371.3930 371.148121 2.5822 103.5500 1 8 4 0 true 27 3 0.3684 C1=CC(c2cccc3nonc23)C=CN1 -0.8739 HMJIYCCIJYRONP-UHFFFAOYSA-N true HMNSRTLZAJHSIK-YUMQZZPRSA-N NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O C11H21N5O3 271.3210 271.164440 -1.6386 142.8300 5 4 7 0 false 19 1 0.7273 C1CCNC1 0.8146 HMNSRTLZAJHSIK-YUMQZZPRSA-N true HMRROBKAACRWBP-UHFFFAOYSA-N COC(=O)c1cccc2ccccc12 C12H10O2 186.2100 186.068080 2.6264 26.3000 0 2 1 0 true 14 2 0.0833 c1ccc2ccccc2c1 -0.5401 HMRROBKAACRWBP-UHFFFAOYSA-N true HMTGHYSCVVCOHJ-UHFFFAOYSA-N O=C1OC(CCCCCCCO)c2c1cc(O)c(O)c2O C15H20O6 296.3190 296.125988 2.3478 107.2200 4 6 7 0 true 21 2 0.5333 O=C1OCc2ccccc21 1.7456 HMTGHYSCVVCOHJ-UHFFFAOYSA-N true HMZRYPLRIDLTNP-UHFFFAOYSA-N O=C(O)CCCCN1Cc2c(O)cc(O)cc2C1=O C13H15NO5 265.2650 265.095023 1.3085 98.0700 3 4 5 0 true 19 2 0.3846 O=C1NCc2ccccc21 0.8275 HMZRYPLRIDLTNP-UHFFFAOYSA-N true HNDVDQJCIGZPNO-YFKPBYRVSA-N N[C@@H](Cc1cnc[nH]1)C(=O)O C6H9N3O2 155.1570 155.069477 -0.6359 92.0000 3 3 3 0 true 11 1 0.3333 c1c[nH]cn1 0.2660 HNDVDQJCIGZPNO-YFKPBYRVSA-N true HNEGQIOMVPPMNR-IHWYPQMZSA-N C/C(=C/C(=O)O)C(=O)O C5H6O4 130.0990 130.026609 0.1019 74.6000 2 2 2 0 true 9 0 0.2000 1.5508 HNEGQIOMVPPMNR-IHWYPQMZSA-N true HNICUWMFWZBIFP-IRQZEAMPSA-N CCCCC[C@H](O)/C=C/C=C\CCCCCCCC(=O)O C18H32O3 296.4510 296.235145 4.8553 57.5300 2 2 14 0 false 21 0 0.7222 1.8334 HNICUWMFWZBIFP-IRQZEAMPSA-N true HNICUWMFWZBIFP-KRWDZBQOSA-N CCCCC[C@H](O)C=CC=CCCCCCCCC(=O)O C18H32O3 296.4510 296.235145 4.8553 57.5300 2 2 14 0 false 21 0 0.7222 1.8334 HNICUWMFWZBIFP-KRWDZBQOSA-N true HNJBEVLQSNELDL-UHFFFAOYSA-N O=C1CCCN1 C4H7NO 85.1060 85.052764 -0.1036 29.1000 1 1 0 0 true 6 1 0.7500 O=C1CCCN1 0.0480 HNJBEVLQSNELDL-UHFFFAOYSA-N true HNMWDXUKPJZOQD-BNNCRPASSA-N COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@]1(C)O[C@@H](C(=O)O)C[C@H]3O1 C18H16O9 376.3170 376.079432 1.2106 139.5900 3 8 2 0 true 27 4 0.3889 O=C1C=CC(=O)c2cc3c(cc21)CC1OCCC3O1 2.0170 HNMWDXUKPJZOQD-BNNCRPASSA-N true HNOSJVWYGXOFRP-UNPOXIGHSA-N C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1 C30H50O5 490.7250 490.365825 4.7945 97.9900 4 5 5 0 true 35 4 0.9000 O=C1CCC2C(CCC3C4CCC=C4CCC23)C1 3.2825 HNOSJVWYGXOFRP-UNPOXIGHSA-N true HNVRRHSXBLFLIG-UHFFFAOYSA-N C=CC(C)(C)O C5H10O 86.1340 86.073165 0.9433 20.2300 1 1 1 0 true 6 0 0.6000 1.5835 HNVRRHSXBLFLIG-UHFFFAOYSA-N true HNWSKAQTVNQOHM-UHFFFAOYSA-N COC1=C(O)C(=O)C(C)=C(Cc2c(O)ccc(C(C)=O)c2O)C1=O C17H16O7 332.3080 332.089603 1.7272 121.1300 3 7 4 0 true 24 2 0.2353 O=C1C=CC(=O)C(Cc2ccccc2)=C1 1.6182 HNWSKAQTVNQOHM-UHFFFAOYSA-N true HNZUNIKWNYHEJJ-XFXZXTDPSA-N CC(=O)CC/C=C(/C)CCC=C(C)C C13H22O 194.3180 194.167065 4.0483 17.0700 0 1 6 0 true 14 0 0.6154 2.1154 HNZUNIKWNYHEJJ-XFXZXTDPSA-N true HODDQHCNQOBZKP-UHFFFAOYSA-N O=C(c1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2 C18H18N2O2 294.3540 294.136828 2.1078 42.3100 0 2 1 0 true 22 4 0.3333 O=C(c1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2 -0.9233 HODDQHCNQOBZKP-UHFFFAOYSA-N true HOEVRHHMDJKUMZ-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(OC)c1O C11H10O5 222.1960 222.052823 1.5158 68.9000 1 5 2 0 true 16 2 0.1818 O=c1ccc2ccccc2o1 1.3950 HOEVRHHMDJKUMZ-UHFFFAOYSA-N true HOFJEWWIZGFELL-JHEVNIALSA-N CC(C)[C@H]1CC[C@H](CO)[C@@H]2OCC(C(=O)O)=C[C@@H]21 C14H22O4 254.3260 254.151809 1.6869 66.7600 2 3 3 0 true 18 2 0.7857 C1=CC2CCCCC2OC1 1.9644 HOFJEWWIZGFELL-JHEVNIALSA-N true HOFSYSONRIGEAC-LWYYNNOASA-N CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C=O)[C@H]2CC1 C20H30O 286.4590 286.229666 5.3205 17.0700 0 1 2 1 true 21 3 0.7500 C1=CC2=CCC3CCCCC3C2CC1 2.9937 HOFSYSONRIGEAC-LWYYNNOASA-N true HOIMYOAUXAXUMU-RWTOJKCGSA-N C=C1[C@]2(C=CC(=O)OC2(C)C)C[C@@H](OC(=O)/C(C)=C/C)[C@]2(C)[C@]34C(=O)O[C@H](C)[C@]35O[C@]12C(OC(C)=O)[C@@](C)(OC5=O)C4=O C31H34O12 598.6010 598.205027 1.9780 157.8000 0 12 3 2 false 43 6 0.6129 C=C1C2(C=CC(=O)OC2)CCC2C13CC1OC(=O)C4(COC(=O)C24C1=O)O3 2.3105 HOIMYOAUXAXUMU-RWTOJKCGSA-N true HOOCTPAZCNJQPX-OJKLBMRPSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC C44H82NO8P 784.1130 783.577805 11.5002 111.1900 0 8 39 2 false 54 0 0.8182 0.7313 HOOCTPAZCNJQPX-OJKLBMRPSA-N true HOOFHXDIUSHUEN-DKTYCGPESA-N CC(C)[C@H]1CC[C@H](CO)[C@@H]2[C@@H]1C=C(C(=O)O)C[C@H]2O C15H24O4 268.3530 268.167459 1.6689 77.7600 3 3 3 0 true 19 2 0.8000 C1=CC2CCCCC2CC1 2.2691 HOOFHXDIUSHUEN-DKTYCGPESA-N true HOOOPXDSCKBLFG-MRVPVSSYSA-N N#C[C@@H](O)c1ccc(O)cc1 C8H7NO2 149.1490 149.047678 0.9492 64.2500 2 3 1 0 true 11 1 0.1250 c1ccccc1 0.7423 HOOOPXDSCKBLFG-MRVPVSSYSA-N true HOPCAMCWOGNUKH-UHFFFAOYSA-N CCc1cnncc1C C7H10N2 122.1710 122.084398 1.3474 25.7800 0 2 1 0 true 9 1 0.4286 c1ccnnc1 -0.7805 HOPCAMCWOGNUKH-UHFFFAOYSA-N true HOQVDCAIUCEKDZ-UHFFFAOYSA-N CC(=O)NCCCCCn1c(C=O)ccc1CO C13H20N2O3 252.3140 252.147392 1.0993 71.3300 2 3 8 0 true 18 1 0.5385 c1cc[nH]c1 -0.5657 HOQVDCAIUCEKDZ-UHFFFAOYSA-N true HOVAGTYPODGVJG-XUUWZHRGSA-N CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 194.1830 194.079038 -2.5673 99.3800 4 6 2 0 true 13 1 1.0000 C1CCOCC1 2.5744 HOVAGTYPODGVJG-XUUWZHRGSA-N true HOVAGTYPODGVJG-ZFYZTMLRSA-N CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C7H14O6 194.1830 194.079038 -2.5673 99.3800 4 6 2 0 true 13 1 1.0000 C1CCOCC1 2.5744 HOVAGTYPODGVJG-ZFYZTMLRSA-N true HOWGUJZVBDQJKV-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCC C22H46 310.6100 310.359951 8.8282 0.0000 0 0 19 1 false 22 0 1.0000 0.1111 HOWGUJZVBDQJKV-UHFFFAOYSA-N true HOWTUCZWGVMBAL-KHOCSYPESA-N CO[C@H]1/C=C\CCC[C@H](C)OC(=O)/C=C\[C@@H](O)/C=C\1 C15H22O4 266.3370 266.151809 2.1465 55.7600 1 4 1 0 true 19 1 0.5333 O=C1C=CCC=CCC=CCCCCO1 2.2018 HOWTUCZWGVMBAL-KHOCSYPESA-N true HOXZLCMLRLXRIN-DAXSKMNVSA-N C/C=C(/C)c1cc(OC)cc(=O)o1 C10H12O3 180.2030 180.078644 2.0716 39.4400 0 3 2 0 true 13 1 0.3000 O=c1cccco1 1.3908 HOXZLCMLRLXRIN-DAXSKMNVSA-N true HOYXPMHLHJOGHD-CZYKHXBRSA-N CN1CC[C@]2([C@]34CCN(C)[C@H]3Nc3ccccc34)c3ccccc3N[C@H]12 C22H26N4 346.4780 346.215747 3.0366 30.5400 2 4 1 0 true 26 6 0.4545 c1ccc2c(c1)NC1NCCC21C12CCNC1Nc1ccccc12 1.0640 HOYXPMHLHJOGHD-CZYKHXBRSA-N true HPDVXTMBSBRHFZ-WBBAMFPJSA-N CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@H]3[C@@H]([C@@H](C)/C=C\[C@@H]4OC4(C)C)CC[C@]3(C)C[C@H]12 C25H34O3 382.5440 382.250795 5.0691 46.6700 0 3 4 1 true 28 4 0.6800 O=C1C=CC2CC3CCC(CC=CC4CO4)C3CC=CC12 2.8542 HPDVXTMBSBRHFZ-WBBAMFPJSA-N true HPEUJPJOZXNMSJ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)OC C19H38O2 298.5110 298.287180 6.4209 26.3000 0 2 16 1 false 21 0 0.9474 0.2293 HPEUJPJOZXNMSJ-UHFFFAOYSA-N true HPIFRXWPEZBFHJ-SCZZXKLOSA-N O=C1C[C@@H](O)[C@@H](O)c2cccc(O)c21 C10H10O4 194.1860 194.057909 0.3729 77.7600 3 4 0 0 true 14 2 0.3000 O=C1CCCc2ccccc21 2.0306 HPIFRXWPEZBFHJ-SCZZXKLOSA-N true HPPUQZZCHCEJEW-UHFFFAOYSA-N CC1=C(C)CC(C)(C=O)CC1 C10H16O 152.2370 152.120115 2.7119 17.0700 0 1 1 0 true 11 1 0.7000 C1=CCCCC1 2.6148 HPPUQZZCHCEJEW-UHFFFAOYSA-N true HPWWQPXTUDMRBI-NJPMDSMTSA-N O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO C16H22O11 390.3410 390.116212 -3.3467 186.3700 7 10 5 1 false 27 3 0.6875 C1=CC2C=COC(OC3CCCCO3)C2C1 2.8879 HPWWQPXTUDMRBI-NJPMDSMTSA-N true HPXRVTGHNJAIIH-UHFFFAOYSA-N OC1CCCCC1 C6H12O 100.1610 100.088815 1.3114 20.2300 1 1 0 0 true 7 1 1.0000 C1CCCCC1 0.7504 HPXRVTGHNJAIIH-UHFFFAOYSA-N true HPYHHCISGKKBRS-JMQVMKAXSA-N C/C=C/C=C/C=C/[C@]12OCC[C@@H]3OC[C@](OC(=O)c4ccccc4N)(CO1)[C@@H]32 C22H25NO5 383.4440 383.173273 3.0147 80.0100 1 6 5 0 true 28 4 0.4091 O=C(OC12COC3CCOC(OC1)C32)c1ccccc1 1.2339 HPYHHCISGKKBRS-JMQVMKAXSA-N true HQAAXODOBKQALT-DJBFQZMMSA-N C[C@H]1C[C@@H]2C3=C(CC(O)CC3=O)Oc3cccc(c32)O1 C16H16O4 272.3000 272.104859 2.3115 55.7600 1 4 0 0 true 20 4 0.4375 O=C1CCCC2=C1C1CCOc3cccc(c31)O2 1.1373 HQAAXODOBKQALT-DJBFQZMMSA-N true HQABUPZFAYXKJW-UHFFFAOYSA-N CCCCN C4H11N 73.1390 73.089149 0.7452 26.0200 1 1 2 0 true 5 0 1.0000 0.5720 HQABUPZFAYXKJW-UHFFFAOYSA-N true HQGPKMSGXAUKHT-BYPYZUCNSA-N COC(=O)[C@@H]1CCC(=O)N1 C6H9NO3 143.1420 143.058243 -0.5620 55.4000 1 3 1 0 true 10 1 0.6667 O=C1CCCN1 0.3390 HQGPKMSGXAUKHT-BYPYZUCNSA-N true HQGQVWKSSZLQMS-UHFFFAOYSA-N CC(=O)c1c(O)cc(O)cc1Cc1cc(O)c(C)c(=O)o1 C15H14O6 290.2710 290.079038 1.8584 107.9700 3 6 3 0 true 21 2 0.2000 O=c1cccc(Cc2ccccc2)o1 1.4584 HQGQVWKSSZLQMS-UHFFFAOYSA-N true HRAPIHJIKATMEB-MREZFOGRSA-N CC1=C/C=C/[C@@H](O)[C@@H](O)[C@@H](O)C(=O)C=C/C=C/C(C)=C/C=C/C=C/[C@H](C)CNC(=O)/C=C(O)\C=C\1 C28H35NO6 481.5890 481.246438 3.0758 127.0900 5 6 0 0 true 35 1 0.2857 O=C1C=CC=CC=CC=CC=CCCNC(=O)C=CC=CC=CC=CCCC1 1.8046 HRAPIHJIKATMEB-MREZFOGRSA-N true HRAQMGWTPNOILP-UHFFFAOYSA-N CCOC(=O)c1ccc(OCC)cc1 C11H14O3 194.2300 194.094294 2.2620 35.5300 0 3 4 0 true 14 1 0.3636 c1ccccc1 -0.8081 HRAQMGWTPNOILP-UHFFFAOYSA-N true HRGUSFBJBOKSML-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O C17H14O7 330.2920 330.073953 2.5940 109.3600 3 7 3 0 true 24 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.3278 HRGUSFBJBOKSML-UHFFFAOYSA-N true HRKAMJBPFPHCSD-UHFFFAOYSA-N CC(C)COP(=O)(OCC(C)C)OCC(C)C C12H27O4P 266.3180 266.164696 4.1123 44.7600 0 4 9 0 true 17 0 1.0000 0.0813 HRKAMJBPFPHCSD-UHFFFAOYSA-N true HRRAIHOSJIFLNS-FXFIXYPNSA-N CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O C35H42O21 798.7000 798.221858 -3.3488 334.4200 11 21 10 3 false 56 6 0.5429 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 1.9126 HRRAIHOSJIFLNS-FXFIXYPNSA-N true HRUPKKAITRRGMV-GLEFEWGCSA-N CC(=O)O[C@H]1CO[C@@H](Oc2cc3c(=O)oc4c(O)c(O)cc5c(=O)oc(c2O)c3c45)[C@H](O)[C@H]1O C21H16O13 476.3460 476.059091 -0.0042 206.3300 5 13 3 1 false 34 5 0.2857 O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23 1.9566 HRUPKKAITRRGMV-GLEFEWGCSA-N true 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O=C1C=CCC2C(C=CC(=O)C3=CC(CCCN1)NC3=O)CC1C3CCCC3C3OC3C21 1.8051 ILJATJVPFHQTCD-UGKKQTMFSA-N true ILJATJVPFHQTCD-VDIAJBBUSA-N CC[C@H]1[C@@H]2[C@H](C[C@H]1C)[C@@H]1C[C@H]3/C=C\C(=O)C4=C(O)[C@@H](CCCNC(=O)C=CC[C@@H]3[C@H]1[C@@H]1O[C@@H]12)NC4=O C29H38N2O5 494.6320 494.278072 3.2264 108.0300 3 5 1 0 true 36 6 0.6897 O=C1C=CCC2C(C=CC(=O)C3=CC(CCCN1)NC3=O)CC1C3CCCC3C3OC3C21 1.8051 ILJATJVPFHQTCD-VDIAJBBUSA-N true ILLALIWIXIHHKP-BCVVUIFASA-N CC1=C[C@@H]2C=CC[C@H](C)CCC[C@@H](O)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C C29H37NO4 463.6180 463.272259 4.5213 75.6300 2 4 2 0 true 34 4 0.5172 O=C1C=CCCCCCCC=CC2C=CCC3C(Cc4ccccc4)NC(=O)C23O1 2.4756 ILLALIWIXIHHKP-BCVVUIFASA-N true ILNDSSCEZZFNGE-UHFFFAOYSA-N CC(C)(C)c1cccc(C(C)(C)C)c1 C14H22 190.3300 190.172151 4.2816 0.0000 0 0 0 0 true 14 1 0.5714 c1ccccc1 -0.6490 ILNDSSCEZZFNGE-UHFFFAOYSA-N true ILQOLRWKVAXWJC-XVGAYARYSA-N CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C C30H52O3 460.7430 460.391646 6.5006 60.6900 3 3 4 1 true 33 4 0.9333 C1CCC2C(C1)CCC1C3CCCC3CCC21 2.9580 ILQOLRWKVAXWJC-XVGAYARYSA-N true ILRCGYURZSFMEG-RKQHYHRCSA-N OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O C14H20O7 300.3070 300.120903 -1.2488 119.6100 5 7 5 0 true 21 2 0.5714 c1ccc(CCOC2CCCCO2)cc1 1.9131 ILRCGYURZSFMEG-RKQHYHRCSA-N true ILUIRKCKSQCXHD-ZJHJJVSVSA-N CO[C@H]1/C=C\CCC[C@H](C)OC(=O)CCC(=O)/C=C\1 C15H22O4 266.3370 266.151809 2.5787 52.6000 0 4 1 0 true 19 1 0.6000 O=C1C=CCC=CCCCCOC(=O)CC1 1.8447 ILUIRKCKSQCXHD-ZJHJJVSVSA-N true ILXISCCVBSLKSX-SUFHHTCNSA-N O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O C26H32O15 584.5270 584.174120 -2.0335 256.2900 10 15 9 3 false 41 4 0.5000 O=C(CCc1ccccc1)c1ccccc1OC1CCCC(COC2CCCCO2)O1 1.8358 ILXISCCVBSLKSX-SUFHHTCNSA-N true IMKHDCBNRDRUEB-LLVKDONJSA-N CC1(C)CCC[C@@]2(C)OC(=O)C=C12 C11H16O2 180.2470 180.115030 2.4384 26.3000 0 2 0 0 true 13 2 0.7273 O=C1C=C2CCCCC2O1 2.6146 IMKHDCBNRDRUEB-LLVKDONJSA-N true IMKJGXCIJJXALX-SHUKQUCYSA-N CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)CC[C@@H]12 C16H26O2 250.3820 250.193280 3.9346 26.3000 0 2 0 0 true 18 3 0.9375 O=C1CC2C(CCC3CCCCC32)O1 3.0460 IMKJGXCIJJXALX-SHUKQUCYSA-N true IMNFDUFMRHMDMM-UHFFFAOYSA-N CCCCCCC C7H16 100.2050 100.125201 2.9767 0.0000 0 0 4 0 true 7 0 1.0000 0.3490 IMNFDUFMRHMDMM-UHFFFAOYSA-N true IMOTZZLPDHXYPM-VHSXEESVSA-N CCC[C@@H]1CC2=C(C[C@H](CC)CC3=C1C(=O)OC3=O)C(=O)NC2=O C18H21NO5 331.3680 331.141973 1.9458 89.5400 1 5 3 0 true 24 3 0.5556 O=C1NC(=O)C2=C1CCCC1=C(CC2)C(=O)OC1=O 0.8239 IMOTZZLPDHXYPM-VHSXEESVSA-N true IMQYAWIJNZPDJB-QKWWGZASSA-N CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]2(O)[C@@H]2OC(=O)O[C@H]12 C20H30O7 382.4530 382.199153 1.9889 105.4500 3 7 6 0 true 27 3 0.7500 O=C1OC2C=CC3OCCCC3C2O1 2.3281 IMQYAWIJNZPDJB-QKWWGZASSA-N true IMZWZMLNMIUNAX-AWEZNQCLSA-N O=C1O[C@@H](Cc2ccccc2)C(c2ccccc2)=C1O C17H14O3 266.2960 266.094294 3.1238 46.5300 1 3 3 0 true 20 3 0.1176 O=C1C=C(c2ccccc2)C(Cc2ccccc2)O1 0.8274 IMZWZMLNMIUNAX-AWEZNQCLSA-N true INHVGPIPHZJQOP-QLFBSQMISA-N CCCCCC[C@@H](O)[C@H]1CCC2=C(O1)[C@@H](O)CCC2=O C16H26O4 282.3800 282.183109 2.4746 66.7600 2 4 6 0 true 20 2 0.8125 O=C1CCCC2=C1CCCO2 2.7335 INHVGPIPHZJQOP-QLFBSQMISA-N true INHVGPIPHZJQOP-ZNMIVQPWSA-N CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O C16H26O4 282.3800 282.183109 2.4746 66.7600 2 4 6 0 true 20 2 0.8125 O=C1CCCC2=C1CCCO2 2.7335 INHVGPIPHZJQOP-ZNMIVQPWSA-N true INPWKHSGGJNIIM-UHFFFAOYSA-N CCCCCCCCCCCCCCOC(=O)CCl C16H31ClO2 290.8750 290.201258 5.4695 26.3000 0 2 14 1 false 19 0 0.9375 0.0658 INPWKHSGGJNIIM-UHFFFAOYSA-N true INSZIEBAMCBLFE-NSHDSACASA-N COc1cc(O)cc2c1C(=O)O[C@@H](C)CC(=O)CCCCC2 C17H22O5 306.3580 306.146724 3.0218 72.8300 1 5 1 0 true 22 2 0.5294 O=C1CCCCCc2ccccc2C(=O)OCC1 1.3978 INSZIEBAMCBLFE-NSHDSACASA-N true INYYVPJSBIVGPH-QHRIQVFBSA-N COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O C19H23NO4 329.3960 329.162708 2.0181 59.0000 1 5 2 0 true 24 4 0.5263 O=C1C=CC2C3Cc4ccccc4C2(CCN3)C1 2.1226 INYYVPJSBIVGPH-QHRIQVFBSA-N true IOIMKKFMGZPICM-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)c2c(CCCCCCCCCCC)cc(O)cc2C1=O C32H50O4 498.7480 498.370910 9.5775 74.6000 2 4 20 1 false 36 2 0.6875 O=C1C=CC(=O)c2ccccc21 1.0828 IOIMKKFMGZPICM-UHFFFAOYSA-N true IOJUPLGTWVMSFF-UHFFFAOYSA-N c1ccc2scnc2c1 C7H5NS 135.1910 135.014270 2.2963 12.8900 0 2 0 0 true 9 2 0.0000 c1ccc2scnc2c1 -1.9272 IOJUPLGTWVMSFF-UHFFFAOYSA-N true IOJVZWHVZJARPN-LLVKDONJSA-N COc1c(O)ccc2c1C(=O)O[C@H](CCCC(C)=O)C2 C15H18O5 278.3040 278.115424 2.2416 72.8300 1 5 5 0 true 20 2 0.4667 O=C1OCCc2ccccc21 1.8662 IOJVZWHVZJARPN-LLVKDONJSA-N true IOLDDENZPBFBHV-UHFFFAOYSA-N O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1 C28H42N4O6 530.6660 530.310435 2.0464 163.1800 8 8 19 2 false 38 2 0.5000 O=C(CCc1ccccc1)NCCCNCCCCNCCCNC(=O)CCc1ccccc1 0.0086 IOLDDENZPBFBHV-UHFFFAOYSA-N true IOPDDPJESUGXJM-JDGIDKFOSA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C3=C(C)C[C@@H](O)CC3=O)OC=C2C1=O C29H36O7 496.6000 496.246103 4.7576 106.9700 1 7 9 0 true 36 3 0.5172 O=C1C=C2C=C(C3=CCCCC3=O)OC=C2C(=O)C1 2.4935 IOPDDPJESUGXJM-JDGIDKFOSA-N true IOQNVWAOZYNVSY-PMHKEBCQSA-N CC1(C)CCC[C@@]2(C)C1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(O)CC[C@@H]12 C21H34O 302.5020 302.260966 5.3363 20.2300 1 1 0 1 true 22 4 0.9048 C1=C2CCCCC2C2CCC3CCCC3C2C1 2.6213 IOQNVWAOZYNVSY-PMHKEBCQSA-N true IOUGERSJRVSYAI-CMKODMSKSA-N CC(C)c1ccc2c(c1)C=C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C C20H28O 284.4430 284.214016 4.8916 20.2300 1 1 1 0 true 21 3 0.6000 C1=CC2CCCCC2c2ccccc21 2.2699 IOUGERSJRVSYAI-CMKODMSKSA-N true IOUVKUPGCMBWBT-DARKYYSBSA-N O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O C21H24O10 436.4130 436.136947 -0.2024 177.1400 7 10 7 1 false 31 3 0.3810 O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1 1.8016 IOUVKUPGCMBWBT-DARKYYSBSA-N true IOUVKUPGCMBWBT-QNDFHXLGSA-N O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C21H24O10 436.4130 436.136947 -0.2024 177.1400 7 10 7 1 false 31 3 0.3810 O=C(CCc1ccccc1)c1ccccc1OC1CCCCO1 1.8016 IOUVKUPGCMBWBT-QNDFHXLGSA-N true IOVCWXUNBOPUCH-UHFFFAOYSA-N O=NO HNO2 47.0130 47.000728 0.1420 49.6600 1 2 0 0 true 3 0 0.0000 0.1365 IOVCWXUNBOPUCH-UHFFFAOYSA-N true IOZVKDXPBWBUKY-LQIBPGRFSA-N COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2)cc1 C19H18O3 294.3500 294.125594 3.9995 35.5300 0 3 6 0 true 22 2 0.1053 O=C(C=Cc1ccccc1)C=Cc1ccccc1 0.1743 IOZVKDXPBWBUKY-LQIBPGRFSA-N true IPBVNPXQWQGGJP-UHFFFAOYSA-N CC(=O)Oc1ccccc1 C8H8O2 136.1500 136.052429 1.6119 26.3000 0 2 1 0 true 10 1 0.1250 c1ccccc1 -0.0131 IPBVNPXQWQGGJP-UHFFFAOYSA-N true IPCSVZSSVZVIGE-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)O C16H32O2 256.4300 256.240230 5.5523 37.3000 1 1 14 1 false 18 0 0.9375 0.3853 IPCSVZSSVZVIGE-UHFFFAOYSA-N true IPEHJNRNYPOFII-AZUAARDMSA-N CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O C20H28O2 300.4420 300.208930 5.1860 37.3000 1 2 1 1 true 22 3 0.6500 O=C1CC2CCCCC2c2ccccc21 2.4447 IPEHJNRNYPOFII-AZUAARDMSA-N true IPLCYZORHREOKF-UHFFFAOYSA-N COc1cc(OC)c2c(O)c3c(=O)cc(C)oc3c(-c3c(O)cc(OC)c4c(O)c5c(=O)cc(C)oc5cc34)c2c1 C31H24O10 556.5230 556.136947 5.6322 148.8000 3 10 4 2 false 41 6 0.1613 O=c1ccoc2cc3c(-c4c5ccccc5cc5c(=O)ccoc45)cccc3cc12 1.2644 IPLCYZORHREOKF-UHFFFAOYSA-N true IPMKAUAKEGAJNA-XSUJLISDSA-N C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1c1cc(N)c(C=O)c(=O)o1 C17H21NO3 287.3590 287.152144 3.1304 73.3000 1 4 2 0 true 21 3 0.5294 O=c1cccc(C2CC=CC3CCCCC32)o1 1.1892 IPMKAUAKEGAJNA-XSUJLISDSA-N true IPMYMEWFZKHGAX-XDPYCTQPSA-N O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 C29H24O12 564.4990 564.126776 2.2134 217.6000 9 12 2 3 false 41 6 0.2069 O=c1ccc(C2CCc3ccccc3O2)cc2c(C3CCc4ccccc4O3)cccc12 1.6324 IPMYMEWFZKHGAX-XDPYCTQPSA-N true IPMYMEWFZKHGAX-ZKSIBHASSA-N O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12 C29H24O12 564.4990 564.126776 2.2134 217.6000 9 12 2 3 false 41 6 0.2069 O=c1ccc(C2CCc3ccccc3O2)cc2c(C3CCc4ccccc4O3)cccc12 1.6324 IPMYMEWFZKHGAX-ZKSIBHASSA-N true IPQYREFAGRPQPJ-MCHXDPIISA-N C=C(C)[C@H]1CC[C@]23CC[C@@H](C[C@H]2[C@@]1(C)CCC(=O)O)[C@@](C)(O)C3 C20H32O3 320.4730 320.235145 4.4010 57.5300 2 2 4 0 true 23 4 0.8500 C1CCC23CCC(CC2)CC3C1 2.9514 IPQYREFAGRPQPJ-MCHXDPIISA-N true IPVSUYLZIAYTOK-DPOJTEBASA-O COc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O C28H33O16+ 625.5560 625.176311 -1.8419 259.7500 10 15 8 3 false 44 5 0.4643 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 1.5379 IPVSUYLZIAYTOK-DPOJTEBASA-O true IPVXFAFRWUVOLG-JSLHZOBYSA-N CCCCCC/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\CCCCCC C42H80NO8P 758.0750 757.562155 10.9440 111.1900 0 8 38 2 false 52 0 0.8571 0.6372 IPVXFAFRWUVOLG-JSLHZOBYSA-N true IQAMTZLKUHMPPE-UHFFFAOYSA-N O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 C30H18O10 538.4640 538.089997 5.1340 181.8000 6 10 3 3 false 40 6 0.0000 O=c1c(-c2cccc3c(=O)cc(-c4ccccc4)oc23)c(-c2ccccc2)oc2ccccc12 1.2929 IQAMTZLKUHMPPE-UHFFFAOYSA-N true IQBUQLYYAHHCGX-HMYLUEDTSA-N C=C1[C@@]23C(=O)O[C@H](C)C24O[C@@]2(C(=C)[C@]5(C=CC(=O)OC5(C)C)CC[C@]32C)C(O)[C@@]1(C)OC4=O C25H28O8 456.4910 456.178418 1.9064 108.3600 1 8 0 0 true 33 6 0.6400 C=C1C2(C=CC(=O)OC2)CCC2C13CC1OC(=O)C4(COC(=O)C24C1=C)O3 2.1362 IQBUQLYYAHHCGX-HMYLUEDTSA-N true IQDIERHFZVCNRZ-YUYPDVIUSA-N C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O C27H43NO3 429.6450 429.324294 3.8863 60.7700 2 4 0 0 true 31 6 0.9630 O=C1CC2C(CC3C4CN5CCCCC5CC4CCC32)C2CCCCC12 2.8396 IQDIERHFZVCNRZ-YUYPDVIUSA-N true IQFYYKKMVGJFEH-XLPZGREQSA-N Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O C10H14N2O5 242.2310 242.090272 -1.5143 104.5500 3 5 2 0 true 17 2 0.6000 O=c1ccn(C2CCCO2)c(=O)[nH]1 1.0380 IQFYYKKMVGJFEH-XLPZGREQSA-N true IQHBZJPFGJKKJI-YSIASYRMSA-N CC(C)(O)c1ccc2c(c1)C=C[C@H]1[C@](C)(CO)CCC[C@]21C C20H28O2 300.4420 300.208930 3.9972 40.4600 2 2 2 0 true 22 3 0.6000 C1=CC2CCCCC2c2ccccc21 2.4392 IQHBZJPFGJKKJI-YSIASYRMSA-N true IQOPRUCOHJTTSK-RYUDHWBXSA-N Nc1ccccc1C(=O)C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O C15H17N3O3 287.3190 287.126991 0.3310 92.5000 2 4 3 0 true 21 3 0.4000 O=C(CC1NC(=O)C2CCCN2C1=O)c1ccccc1 0.4405 IQOPRUCOHJTTSK-RYUDHWBXSA-N true IQPNAANSBPBGFQ-UHFFFAOYSA-N O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 C15H10O6 286.2390 286.047738 2.2824 111.1300 4 6 1 0 true 21 3 0.0000 O=c1cc(-c2ccccc2)oc2ccccc12 1.4989 IQPNAANSBPBGFQ-UHFFFAOYSA-N true IQSAULADRNRYOT-KNEBKQPDSA-N CC(=O)N1c2ccccc2[C@]2(O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N3[C@H]12 C19H23N3O4 357.4100 357.168856 0.7122 89.9500 2 4 2 0 true 26 4 0.5263 O=C1NCC(=O)N2C1CC1c3ccccc3NC12 1.4990 IQSAULADRNRYOT-KNEBKQPDSA-N true IQSHRQKBIQNFHO-UHFFFAOYSA-N CCCC(C)CCCC(C)CCC C13H28 184.3670 184.219101 5.0291 0.0000 0 0 8 1 true 13 0 1.0000 0.6926 IQSHRQKBIQNFHO-UHFFFAOYSA-N true IQTMIKSIMGHIIR-UHFFFAOYSA-N CCCCCCC=CCC=CCCCCCCC(=O)OC C19H34O2 294.4790 294.255880 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10 1 0.6000 C1=CCCC=C1 1.3629 IRKKODBXEDEMMJ-UHFFFAOYSA-N true IRKYSUMPMNRVDS-LLVKDONJSA-N CCCC[C@H]1C=CCC=CC1 C11H18 150.2650 150.140851 3.6990 0.0000 0 0 3 0 true 11 1 0.6364 C1=CCCC=CC1 2.3148 IRKYSUMPMNRVDS-LLVKDONJSA-N true IRPWPYGEESUJKA-JYYZEEQBSA-N COC(=O)[C@@H](OC(C)=O)[C@H]1[C@]2(C)C[C@]3(O)[C@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@H](OC(C)=O)C[C@@H]2[C@]13C C35H44O15 704.7220 704.268021 1.9479 211.4000 2 15 7 2 false 50 6 0.7143 O=C1CC2C(CCC3C4CC5CC(CC23)C4C5)C(c2ccoc2)O1 2.4694 IRPWPYGEESUJKA-JYYZEEQBSA-N true IRSFLDGTOHBADP-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O C17H26O4 294.3910 294.183109 4.3131 74.6000 2 4 10 0 true 21 1 0.6471 O=C1C=CC(=O)C=C1 1.5768 IRSFLDGTOHBADP-UHFFFAOYSA-N true IRTCHYNHHRUBOZ-UHFFFAOYSA-N O=C(O)c1cc(CO)c2c(=O)c3c(O)cc(O)cc3oc2c1 C15H10O7 302.2380 302.042653 1.5479 128.2000 4 6 2 0 true 22 3 0.0667 O=c1c2ccccc2oc2ccccc12 1.4801 IRTCHYNHHRUBOZ-UHFFFAOYSA-N true IRTSNPJRIJTNNN-BRUKEMFCSA-N COC(=O)[C@@]12Oc3ccc(-c4ccc5c(c4O)C(=O)C[C@@](C(=O)OC)([C@@H]4OC(=O)C[C@@H]4C)O5)c(O)c3C(O)=C1C(=O)C[C@H](C)[C@H]2O C32H30O14 638.5780 638.163556 2.1365 212.4200 4 14 4 2 false 46 6 0.4062 O=C1CCC(C2CC(=O)c3cc(-c4ccc5c(c4)C=C4C(=O)CCCC4O5)ccc3O2)O1 1.7500 IRTSNPJRIJTNNN-BRUKEMFCSA-N true IRUDSQHLKGNCGF-UHFFFAOYSA-N C=C(C)CCCC C7H14 98.1890 98.109550 2.7527 0.0000 0 0 3 0 true 7 0 0.7143 0.9165 IRUDSQHLKGNCGF-UHFFFAOYSA-N true IRZTUXPRIUZXMP-UHFFFAOYSA-N Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O C15H10O4 254.2410 254.057909 2.1816 74.6000 2 4 0 0 true 19 3 0.0667 O=C1c2ccccc2C(=O)c2ccccc21 1.3121 IRZTUXPRIUZXMP-UHFFFAOYSA-N true ISAKRJDGNUQOIC-UHFFFAOYSA-N O=c1cc[nH]c(=O)[nH]1 C4H4N2O2 112.0880 112.027277 -0.9368 65.7200 2 2 0 0 true 8 1 0.0000 O=c1cc[nH]c(=O)[nH]1 0.0349 ISAKRJDGNUQOIC-UHFFFAOYSA-N true ISEQOSOYOGJYOG-UHFFFAOYSA-N C1#CCCOCCC#CCCCCC1 C13H18O 190.2860 190.135765 2.7541 9.2300 0 1 0 0 true 14 1 0.6923 C1#CCCOCCC#CCCCCC1 0.7418 ISEQOSOYOGJYOG-UHFFFAOYSA-N true 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c1ccccc1 0.4169 ISWSIDIOOBJBQZ-UHFFFAOYSA-N true ISYWECDDZWTKFF-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC(=O)O C19H38O2 298.5110 298.287180 6.7226 37.3000 1 1 17 1 false 21 0 0.9474 0.3303 ISYWECDDZWTKFF-UHFFFAOYSA-N true ITHGBLBTVGSKLJ-QQHQXAERSA-N C/C=C(/C)C(=O)O[C@@H]1CCC2=CC(=O)C(C(C)(C)O)=C[C@]2(C)[C@H]1C C20H28O4 332.4400 332.198759 3.5070 63.6000 1 4 3 0 true 24 2 0.6000 O=C1C=CC2CCCCC2=C1 2.8993 ITHGBLBTVGSKLJ-QQHQXAERSA-N true ITJMKILNODXZIW-CSPUVKMESA-N O=C1C[C@H]2O[C@H]3C=C[C@H](O)[C@H]1[C@@H]3C21Oc2cccc3cccc(c23)O1 C20H16O5 336.3430 336.099774 2.2106 64.9900 1 5 0 0 true 25 6 0.3500 O=C1CC2OC3C=CCC1C3C21Oc2cccc3cccc(c23)O1 1.8981 ITJMKILNODXZIW-CSPUVKMESA-N true ITOFWMRNIIFZKF-IVZWLZJFSA-N CC(C)[C@H]1CC(=O)c2coc3c2[C@@H]1C[C@H](C)C3=O C15H18O3 246.3060 246.125594 3.4443 47.2800 0 3 1 0 true 18 3 0.6000 O=C1CCC2CCC(=O)c3occ1c32 2.1417 ITOFWMRNIIFZKF-IVZWLZJFSA-N true ITPVWOANIWCVEO-RMLVOYDJSA-N CC[C@H](C)C(=O)C[C@H]1C2=COC(C)=CC2=CC(=O)[C@]1(C)O C17H22O4 290.3590 290.151809 2.6859 63.6000 1 4 4 0 true 21 2 0.5294 O=C1C=C2C=COC=C2CC1 2.6718 ITPVWOANIWCVEO-RMLVOYDJSA-N true ITRPDIHLZQSHRU-ITDIGPHOSA-N C[C@H]1[C@@H](O)CCC(C)(C)[C@@]12CC=C(C(=O)O)CC2 C15H24O3 252.3540 252.172545 2.9847 57.5300 2 2 1 0 true 18 2 0.8000 C1=CCC2(CC1)CCCCC2 2.9169 ITRPDIHLZQSHRU-ITDIGPHOSA-N true ITRPDIHLZQSHRU-JVLSTEMRSA-N C[C@H]1[C@H](O)CCC(C)(C)[C@@]12CC=C(C(=O)O)CC2 C15H24O3 252.3540 252.172545 2.9847 57.5300 2 2 1 0 true 18 2 0.8000 C1=CCC2(CC1)CCCCC2 2.9169 ITRPDIHLZQSHRU-JVLSTEMRSA-N true ITVKGADVSNEACE-XOTPFMGDSA-N CO[C@@H]1O[C@@H]([C@H](OC(C)=O)C(C)(C)O)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]21C C33H50O7 558.7560 558.355654 4.9877 102.2900 2 7 5 1 true 40 5 0.8182 O=C1C=CC2C(CCC3C4=CCC(C5CCOC5)C4CCC32)C1 3.3534 ITVKGADVSNEACE-XOTPFMGDSA-N true ITYNGVSTWVVPIC-XGFWRYKXSA-N C=C1CC[C@@H]2[C@H]([C@H]3[C@H](C)CC[C@H]13)C2(C)C C15H24 204.3570 204.187801 4.2709 0.0000 0 0 0 0 true 15 3 0.8667 C=C1CCC2CC2C2CCCC12 3.3629 ITYNGVSTWVVPIC-XGFWRYKXSA-N 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101.1500 5 5 2 0 true 20 2 1.0000 C1CCC2CCCCC2C1 2.6223 JEQGOLIJMUAHSU-ARGBDDAASA-N true JEQRSDJVWOFRBQ-ILLDPMRGSA-N CC(C)=CCC[C@]1(C)Oc2ccc(C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2C[C@@H]1O C21H29NO6 391.4640 391.199488 2.0513 116.0900 4 5 7 0 true 28 2 0.5238 c1ccc2c(c1)CCCO2 1.5469 JEQRSDJVWOFRBQ-ILLDPMRGSA-N true JETJJPJGSHARMG-AAKKYEIMSA-N C\C=C/C(=C/C=C/[C@H](c1cc(N)c(OC)cc1O)[C@@H](C)O)CO C18H25NO4 319.4010 319.178358 2.4984 95.9400 4 5 7 0 true 23 1 0.3333 c1ccccc1 1.4769 JETJJPJGSHARMG-AAKKYEIMSA-N true JETJJPJGSHARMG-JUHAXIMWSA-N C\C=C/C(=C/C=C/[C@@H](c1cc(N)c(OC)cc1O)[C@@H](C)O)CO C18H25NO4 319.4010 319.178358 2.4984 95.9400 4 5 7 0 true 23 1 0.3333 c1ccccc1 1.4769 JETJJPJGSHARMG-JUHAXIMWSA-N true JEXUSWQCJDSVMY-NSHDSACASA-N CC(C)(O)[C@@H]1CC2=C(O1)C(=O)c1ccccc1C2=O C15H14O4 258.2730 258.089209 1.8795 63.6000 1 4 1 0 true 19 3 0.3333 O=C1C2=C(OCC2)C(=O)c2ccccc21 1.9893 JEXUSWQCJDSVMY-NSHDSACASA-N true JFCQEDHGNNZCLN-UHFFFAOYSA-N O=C(O)CCCC(=O)O C5H8O4 132.1150 132.042259 0.3259 74.6000 2 2 4 0 true 9 0 0.6000 0.4034 JFCQEDHGNNZCLN-UHFFFAOYSA-N true JFDHTDLZWVKRQT-KGRJDOQESA-N CC1=C(C(C)C)C[C@@]2(O)[C@@]3(C)CC(=O)O[C@@]4([C@H](O)[C@@H](C)CC[C@]34O)[C@@]12O C20H30O6 366.4540 366.204239 1.0523 107.2200 4 6 1 0 true 26 4 0.8500 O=C1CC2C3CC=CC3C3(CCCCC23)O1 2.8281 JFDHTDLZWVKRQT-KGRJDOQESA-N true JFJNMPULPPURRE-MHZLTWQESA-N CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1Cc1c(O)c(C)cc(C(C)=O)c1O)OS(=O)(=O)O C33H50O9S 622.8210 622.317554 7.8226 161.5900 5 8 21 2 false 43 2 0.6061 c1ccc(Cc2ccccc2)cc1 1.0926 JFJNMPULPPURRE-MHZLTWQESA-N true JFNNPGMHINACMO-OTPXZMOZSA-N CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)[C@H]2O C15H20O4 264.3210 264.136159 2.4651 66.7600 2 4 2 0 true 19 2 0.5333 O=C1CCCc2ccccc21 1.9468 JFNNPGMHINACMO-OTPXZMOZSA-N true JFNNPGMHINACMO-RBDZCENOSA-N CCc1c(OC)cc2c(c1O)C(=O)[C@H](C)[C@@H](C)[C@@H]2O C15H20O4 264.3210 264.136159 2.4651 66.7600 2 4 2 0 true 19 2 0.5333 O=C1CCCc2ccccc21 1.9468 JFNNPGMHINACMO-RBDZCENOSA-N true JFQXGMIAKMWZEK-QLLOZFISSA-N 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17 3 0.0000 c1ccc2nc3ccccc3nc2c1 -0.1539 JGCSKOVQDXEQHI-UHFFFAOYSA-N true JGDGIEYGWBIOHI-YADHBBJMSA-N COc1ccc(CCC(=O)C[C@@H]2CCC[C@H](CC(=O)CCc3ccc(O)cc3)N2)cc1 C26H33NO4 423.5530 423.240959 4.3953 75.6300 2 5 11 0 false 31 3 0.4615 O=C(CCc1ccccc1)CC1CCCC(CC(=O)CCc2ccccc2)N1 0.5417 JGDGIEYGWBIOHI-YADHBBJMSA-N true JGFMOSNVWHYLGY-FNCICBJWSA-N CC(=O)O[C@@H]1[C@H](C)CC(O)=C2C(=O)c3c(O)ccc(-c4ccc(O)c5c4O[C@@]4(CO)C(=C(O)C[C@@H](C)[C@H]4OC(C)=O)C5=O)c3O[C@@]21CO C34H34O14 666.6320 666.194856 2.9444 226.5800 6 14 5 3 false 48 6 0.4118 O=C1C2=CCCCC2Oc2c1cccc2-c1cccc2c1OC1CCCC=C1C2=O 1.3615 JGFMOSNVWHYLGY-FNCICBJWSA-N true JGHZJRVDZXSNKQ-UHFFFAOYSA-N CCCCCCCC(=O)OC C9H18O2 158.2410 158.130680 2.5199 26.3000 0 2 6 0 true 11 0 0.8889 0.4378 JGHZJRVDZXSNKQ-UHFFFAOYSA-N true JGLSWGKFWYOQEY-LIRRHRJNSA-N COc1c2c(cc3occc13)O[C@](OC)(c1ccccc1)C[C@@H]2O C19H18O5 326.3480 326.115424 3.7567 61.0600 1 5 3 0 true 24 4 0.2632 c1ccc(C2CCc3cc4ccoc4cc3O2)cc1 1.6958 JGLSWGKFWYOQEY-LIRRHRJNSA-N true 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COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 C16H12O7 316.2650 316.058303 2.2910 120.3600 4 7 2 0 true 23 3 0.0625 O=c1cc(-c2ccccc2)oc2ccccc12 1.4398 JGUZGNYPMHHYRK-UHFFFAOYSA-N true JHAFURLXNPRDRX-BTMZFSHUSA-N CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1c(O)cc2c(c1O)CNC2=O C23H31NO4 385.5040 385.225308 5.1392 78.7900 3 4 9 1 true 28 2 0.4348 O=C1NCc2ccccc21 1.8990 JHAFURLXNPRDRX-BTMZFSHUSA-N true JHFJVYCFHSOPLI-HISUNEDLSA-N COC(=O)C[C@H]1[C@]2(C)CO[C@]3(O)[C@@H](C=C4[C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(C)=O C29H36O9 528.5980 528.235933 3.7123 121.5000 1 9 4 1 true 38 7 0.6897 O=C1CC2C3=CC4CC5COC4C(C5)C3CCC2C(c2ccoc2)O1 2.9332 JHFJVYCFHSOPLI-HISUNEDLSA-N true JHFJVYCFHSOPLI-WHHOLBRZSA-N COC(=O)C[C@H]1[C@@]2(C)CO[C@]3(O)[C@@H](C=C4[C@@H]5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(C)=O C29H36O9 528.5980 528.235933 3.7123 121.5000 1 9 4 1 true 38 7 0.6897 O=C1CC2C3=CC4CC5COC4C(C5)C3CCC2C(c2ccoc2)O1 2.9332 JHFJVYCFHSOPLI-WHHOLBRZSA-N true JHOYIGDPCIBYKV-UHFFFAOYSA-N COc1cc(O)c2c(=O)c3ccc(O)c(O)c3oc2c1 C14H10O6 274.2280 274.047738 2.0716 100.1300 3 6 1 0 true 20 3 0.0714 O=c1c2ccccc2oc2ccccc12 1.3635 JHOYIGDPCIBYKV-UHFFFAOYSA-N true JHPNVNIEXXLNTR-UHFFFAOYSA-N C[N+](C)(C)CCCC(=O)[O-] C7H15NO2 145.2020 145.110279 -0.7773 40.1300 0 2 4 0 true 10 0 0.8571 0.6966 JHPNVNIEXXLNTR-UHFFFAOYSA-N true JHWQMXKQJVAWKI-VIFPVBQESA-N OC[C@@H](O)Cc1ccccc1 C9H12O2 152.1930 152.083730 0.5823 40.4600 2 2 3 0 true 11 1 0.3333 c1ccccc1 0.8239 JHWQMXKQJVAWKI-VIFPVBQESA-N true JHYFUEHJYLZHTG-OAHLLOKOSA-N C=Cc1ccc(OC(=O)c2ccc(O)c(N)c2SC[C@@H](NC(C)=O)C(=O)O)cc1 C20H20N2O6S 416.4550 416.104207 2.5180 138.9500 4 7 8 0 true 29 2 0.1500 O=C(Oc1ccccc1)c1ccccc1 0.1214 JHYFUEHJYLZHTG-OAHLLOKOSA-N true JHZOEIVOCOKXDE-CWXKHJBASA-N CO[C@H]1CCC[C@@H](O)/C=C\[C@H]2[C@@H]3O[C@@H]3[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@]32C(=O)C1 C23H35NO5 405.5350 405.251523 2.2420 88.1600 2 5 3 0 true 29 4 0.8261 O=C1CCCCCCC=CC2C3OC3CC3CNC(=O)C132 2.2230 JHZOEIVOCOKXDE-CWXKHJBASA-N true JIAZRMIMWOXXHE-UHFFFAOYSA-N COc1cc2oc3c(OC)c(-c4ccc(O)c(CC=C(C)C)c4)cc(OC)c3c2cc1OC C27H28O6 448.5150 448.188589 6.5017 70.2900 1 6 7 1 true 33 4 0.2593 c1ccc(-c2ccc3c(c2)oc2ccccc23)cc1 1.4452 JIAZRMIMWOXXHE-UHFFFAOYSA-N true JIDALDBSXBQUJI-NSHDSACASA-N CC(C)C[C@H]1C(=O)OCc2ccc(C=O)n21 C12H15NO3 221.2560 221.105193 1.9446 48.3000 0 3 3 0 true 16 2 0.5000 O=C1Cn2cccc2CO1 0.6596 JIDALDBSXBQUJI-NSHDSACASA-N true JIDCNEWBGOEQJE-UHFFFAOYSA-N CCCCCCc1cc2ccccc2c(CCCCCC)c1CCCCCC C28H44 380.6600 380.344301 9.2082 0.0000 0 0 15 1 false 28 2 0.6429 c1ccc2ccccc2c1 0.2843 JIDCNEWBGOEQJE-UHFFFAOYSA-N true JIDXOGPQCVBGSC-BXUICYMCSA-N CC1=CCC(C(C)(C)O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1 C22H38O10 462.5360 462.246497 -0.8203 158.3000 6 10 6 1 false 32 3 0.9091 C1=CCC(COC2CCCC(COC3CCCCO3)O2)CC1 2.2053 JIDXOGPQCVBGSC-BXUICYMCSA-N true JIEVZPUBUDASNE-YTHIZTJUSA-N C[C@H]1O[C@@H]2OC(=O)[C@]3(C)CC4=C(CO)C5=C(CC(=O)[C@]4(C)[C@H](C1=O)[C@H]23)C(C)(C)OC(=O)C5 C24H28O8 444.4800 444.178418 1.7896 116.2000 1 8 1 0 true 32 5 0.6667 O=C1CC2=C(CO1)CC(=O)C1C(=C2)CC2C(=O)OC3OCC(=O)C1C32 2.1531 JIEVZPUBUDASNE-YTHIZTJUSA-N true JIGCTXHIECXYRJ-ILWBRPEASA-N CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C C22H42O2 338.5760 338.318481 6.9349 26.3000 0 2 14 1 false 24 0 0.8636 1.4088 JIGCTXHIECXYRJ-ILWBRPEASA-N true JIIDEVPWESMJMU-UHFFFAOYSA-N COc1cc(C)c2c(c1)COC2 C10H12O2 164.2040 164.083730 2.0338 18.4600 0 2 1 0 true 12 2 0.4000 c1ccc2c(c1)COC2 -0.0871 JIIDEVPWESMJMU-UHFFFAOYSA-N true JINBYESILADKFW-UHFFFAOYSA-N NC(C(=O)O)C(=O)O C3H5NO4 119.0760 119.021858 -1.5171 100.6200 3 3 2 0 true 8 0 0.3333 0.4229 JINBYESILADKFW-UHFFFAOYSA-N true JJEXXRLQYFLSMX-HIFCBZQHSA-N CCC(C)[C@@H]1OC(=O)/C=C/C=C/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@H](O)C[C@H](O)C[C@H](O)C[C@@H](O)C[C@H](O)C[C@@H](O)C[C@@H](O)/C=C/[C@@H]1C C37H60O10 664.8770 664.418648 3.1852 188.1400 8 10 2 2 false 47 1 0.6486 O=C1C=CC=CC=CC=CC=CCCCCCCCCCCCCCCCCC=CCCO1 1.7132 JJEXXRLQYFLSMX-HIFCBZQHSA-N true JJGQDIBMHJAORS-UHFFFAOYSA-N COC(=O)c1cc(OC)c2c(=O)c3c(C(=O)OC)c(OC)ccc3oc2c1 C19H16O8 372.3290 372.084517 2.5366 101.2700 0 8 4 0 true 27 3 0.2105 O=c1c2ccccc2oc2ccccc12 0.6257 JJGQDIBMHJAORS-UHFFFAOYSA-N true JJGYRVZPUJUFTR-DRWSLCSESA-N CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O C20H32O3 320.4730 320.235145 4.8552 54.3700 1 2 5 0 true 23 2 0.8000 O=C1C=CCC2CCCCC12 2.6742 JJGYRVZPUJUFTR-DRWSLCSESA-N true JJIHLJJYMXLCOY-BYPYZUCNSA-N CC(=O)N[C@@H](CO)C(=O)O C5H9NO4 147.1300 147.053158 -1.4320 86.6300 3 3 3 0 true 10 0 0.6000 0.4821 JJIHLJJYMXLCOY-BYPYZUCNSA-N true JJMDCOVWQOJGCB-UHFFFAOYSA-N NCCCCC(=O)O C5H11NO2 117.1480 117.078979 0.2000 63.3200 2 2 4 0 true 8 0 0.8000 0.9857 JJMDCOVWQOJGCB-UHFFFAOYSA-N true JJRYPZMXNLLZFH-URWSZGRFSA-N CC(=O)/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C C13H18O3 222.2840 222.125594 1.8080 54.3700 1 3 2 0 true 16 1 0.5385 O=C1C=CCCC1 2.8621 JJRYPZMXNLLZFH-URWSZGRFSA-N true JKCPTRCNCMWJJG-UHFFFAOYSA-N CCC(C)C(NC(=O)C1CC(O)CN1)C(=O)O C11H20N2O4 244.2910 244.142307 -0.6753 98.6600 4 4 5 0 true 17 1 0.8182 C1CCNC1 0.4332 JKCPTRCNCMWJJG-UHFFFAOYSA-N true JKHQGQJTVDBEGA-GXTWGEPZSA-N COc1cc(O)c2c(=O)oc(C[C@@H]3O[C@@H]3C(C)=O)cc2c1 C15H14O6 290.2710 290.079038 1.4061 89.2700 1 6 4 0 true 21 3 0.3333 O=c1oc(CC2CO2)cc2ccccc12 1.2394 JKHQGQJTVDBEGA-GXTWGEPZSA-N true JKHRCGUTYDNCLE-UHFFFAOYSA-O Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1 C15H11O7+ 303.2460 303.049929 2.6145 132.6800 6 6 1 1 true 22 3 0.0000 c1ccc(-c2ccc3ccccc3[o+]2)cc1 1.7141 JKHRCGUTYDNCLE-UHFFFAOYSA-O true JKKGTSUICJWEKB-SREVYHEPSA-N CC/C=C\CCOC(=O)C(C)CC C11H20O2 184.2790 184.146330 2.9320 26.3000 0 2 6 0 true 13 0 0.7273 1.4364 JKKGTSUICJWEKB-SREVYHEPSA-N true JKUPBJJCACXSMM-ASXDRAADSA-N COC(=O)C[C@@H]1[C@@H](C)C(=O)C([C@@H](OC(=O)C(C)C)[C@@]2(O)CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C2=O)=CC1(C)C C31H38O10 570.6350 570.246497 3.8227 146.4100 1 10 7 1 false 41 4 0.5806 O=C1C=C2C(=O)C(CC3=CCCCC3=O)CCC2C(c2ccoc2)O1 2.2147 JKUPBJJCACXSMM-ASXDRAADSA-N true JKZMYBLUKAMPKM-XUXIUFHCSA-N O[C@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@@H]1O C16H17NO4 287.3150 287.115758 0.7486 62.1600 2 5 0 0 true 21 5 0.5000 C1=C2C3CN(Cc4cc5c(cc43)OCO5)C2CCC1 2.1498 JKZMYBLUKAMPKM-XUXIUFHCSA-N true JKZWHGKKRJOJNP-UWIXBZKZSA-N CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C(=O)[C@@H]2CCCN2C(=O)C=Cc2ccccc2)C1=O C29H33N3O4 487.6000 487.247107 3.2018 86.7900 1 4 7 0 true 36 4 0.3793 O=C1NCC(=O)N(C(=O)C2CCCN2C(=O)C=Cc2ccccc2)C1Cc1ccccc1 0.3457 JKZWHGKKRJOJNP-UWIXBZKZSA-N true JLDQDLKBBDQYDE-USYZEHPZSA-N CCCCCCCCC=CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C C46H88NO8P 814.1830 813.624755 12.5044 111.1900 0 8 42 2 false 56 0 0.8696 0.5916 JLDQDLKBBDQYDE-USYZEHPZSA-N true JLEBZIDXBSPVEI-JILJDNAASA-N CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC C56H100O6 869.4100 868.751991 17.4830 78.9000 0 6 48 2 false 62 0 0.8036 0.5631 JLEBZIDXBSPVEI-JILJDNAASA-N true JLICHNCFTLFZJN-UHFFFAOYSA-N CCC1(c2cccc(O)c2)CCCCN(C)C1 C15H23NO 233.3550 233.177964 3.1557 23.4700 1 2 2 0 true 17 2 0.6000 c1ccc(C2CCCCNC2)cc1 0.4534 JLICHNCFTLFZJN-UHFFFAOYSA-N true JLIDBLDQVAYHNE-YKALOCIXSA-N CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O C15H20O4 264.3210 264.136159 2.2499 74.6000 2 3 3 0 true 19 1 0.4667 O=C1C=CCCC1 2.7222 JLIDBLDQVAYHNE-YKALOCIXSA-N true JLMGCBFIPZDHLZ-JKHMXVTDSA-N OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O C30H42O12 594.6540 594.267627 0.0934 198.7600 8 12 14 3 false 42 4 0.6000 c1ccc(CCCCC(CCc2ccccc2)OC2CCCC(COC3CCCO3)O2)cc1 1.8412 JLMGCBFIPZDHLZ-JKHMXVTDSA-N true JLSDJOHJEXXXOL-SITHXACBSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H](CCOC(=O)C(C)C)C(=O)O)[C@@]21C C32H46O7 542.7130 542.324354 5.7684 106.9700 1 6 7 2 true 39 4 0.7500 O=C1C=CC2C(CCC3C4=CCCC4CCC32)C1 2.8588 JLSDJOHJEXXXOL-SITHXACBSA-N true JMFRWRFFLBVWSI-NSCUHMNNSA-N COc1cc(/C=C/CO)ccc1O C10H12O3 180.2030 180.078644 1.4063 49.6900 2 3 3 0 true 13 1 0.2000 c1ccccc1 1.5319 JMFRWRFFLBVWSI-NSCUHMNNSA-N true JMFWYRWPJVEZPV-AVGVHVDKSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C23H24O13 508.4320 508.121691 -0.2273 208.7400 7 13 6 3 false 36 4 0.3478 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 1.9907 JMFWYRWPJVEZPV-AVGVHVDKSA-N true JMFWYRWPJVEZPV-SFBSONLZSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C23H24O13 508.4320 508.121691 -0.2273 208.7400 7 13 6 3 false 36 4 0.3478 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 1.9907 JMFWYRWPJVEZPV-SFBSONLZSA-N true JMFWYRWPJVEZPV-UOCKATJYSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O C23H24O13 508.4320 508.121691 -0.2273 208.7400 7 13 6 3 false 36 4 0.3478 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 1.9907 JMFWYRWPJVEZPV-UOCKATJYSA-N true JMGZEFIQIZZSBH-XQRUYOJJSA-N 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JMIAZDVHNCCPDM-PMJXBNNDSA-N true JMJCAJZIKGWLPF-MADCSZMMSA-N Cc1ccc2c(c1O)C(=O)O[C@@H](C)[C@]2(C)O C12H14O4 222.2400 222.089209 1.4670 66.7600 2 4 0 0 true 16 2 0.4167 O=C1OCCc2ccccc21 1.5945 JMJCAJZIKGWLPF-MADCSZMMSA-N true JMMFJOSHQBBMTP-UHFFFAOYSA-N CCCCCCCCCCCCC(CC)OC(=O)C(F)(F)F C17H31F3O2 324.4270 324.227615 6.1815 26.3000 0 2 13 1 false 22 0 0.9412 0.3988 JMMFJOSHQBBMTP-UHFFFAOYSA-N true JMSVCTWVEWCHDZ-UHFFFAOYSA-N COc1cc(C(=O)O)cc(OC)c1O C9H10O5 198.1740 198.052823 1.1076 75.9900 2 4 3 0 true 14 1 0.2222 c1ccccc1 0.5439 JMSVCTWVEWCHDZ-UHFFFAOYSA-N true JMUZHOZLEXJUTQ-VMPITWQZSA-N CC(C)C/C(=N\O)C(N)=O C6H12N2O2 144.1740 144.089878 0.3480 75.6800 2 3 3 0 true 10 0 0.6667 0.6182 JMUZHOZLEXJUTQ-VMPITWQZSA-N true JMVXRLMOIOTWSB-PFZAOBAISA-N C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)CC3=O)[C@H](O)[C@H](O)[C@H]1O C21H22O10 434.3970 434.121297 0.7162 166.1400 6 10 3 1 false 31 4 0.3810 O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21 2.2035 JMVXRLMOIOTWSB-PFZAOBAISA-N true 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JRTBBCBDKSRRCY-UHFFFAOYSA-N CCC(C)(O)CCC=C(C)C C10H20O 156.2690 156.151415 2.8938 20.2300 1 1 4 0 true 11 0 0.8000 2.2065 JRTBBCBDKSRRCY-UHFFFAOYSA-N true JRVLXLACCVMFNC-UHFFFAOYSA-N C=CC(C)(C)n1cc(CN(C)C)c2ccccc21 C16H22N2 242.3660 242.178299 3.6240 8.1700 0 1 4 0 true 18 2 0.3750 c1ccc2[nH]ccc2c1 -0.3966 JRVLXLACCVMFNC-UHFFFAOYSA-N true JRXXIWDNTKRQEY-XEOWCUFHSA-N C=C1[C@]2(C)C[C@@H]3[C@@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@@]3(C)[C@@]1(C(=O)OC)C(=O)[C@](C)(O)C2=O C27H40O8 492.6090 492.272318 2.7777 127.2000 2 8 5 0 true 35 3 0.7778 C=C1C2CC3CCCCC3C1C(=O)CC2=O 2.5470 JRXXIWDNTKRQEY-XEOWCUFHSA-N true JSHSCUURHCKUTD-OZXCKUEISA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H]2C3=C4[C@@H](C=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)[C@H](C(=O)O)[C@H]2C(=O)O C32H46O5 510.7150 510.334525 6.3423 94.8300 3 3 6 2 true 37 5 0.7500 C1=C2CCCCC2C2CCC3CCC4CCC1C2=C43 2.0252 JSHSCUURHCKUTD-OZXCKUEISA-N true JSHSCUURHCKUTD-UENMGSEJSA-N 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O=c1cc(-c2ccccc2)oc2ccccc12 1.2460 KAPZSMYEZDLAFB-UHFFFAOYSA-N true KARNWFDIYRKBOE-BHSPTIPFSA-N C[C@@H]1O[C@@H](O[C@@H]([C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)CO)[C@@H](O)C=O)[C@H](O)[C@H](O)[C@H]1O C21H28O13 488.4420 488.152991 -2.8515 223.6700 8 13 10 2 false 34 2 0.5238 O=C(C=Cc1ccccc1)OCCOC1CCCCO1 1.9909 KARNWFDIYRKBOE-BHSPTIPFSA-N true KAZSKMJFUPEHHW-DHZHZOJOSA-N C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O C21H22O4 338.4030 338.151809 4.4661 66.7600 2 4 6 0 true 25 2 0.1905 O=C(C=Cc1ccccc1)c1ccccc1 1.1339 KAZSKMJFUPEHHW-DHZHZOJOSA-N true KBAWVEBNNXAPFB-UHFFFAOYSA-N COCc1c(O)cc(C)c2c1Oc1c(O)c3c(c(C)c1OC2=O)COC3=O C19H16O8 372.3290 372.084517 2.8563 111.5200 2 8 2 0 true 27 4 0.2632 O=C1OCc2cc3c(cc21)Oc1ccccc1C(=O)O3 1.4280 KBAWVEBNNXAPFB-UHFFFAOYSA-N true KBDOXLBZVFQTMH-RXRQAHPVSA-N CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 C24H30O12 510.4920 510.173726 -1.5092 192.4400 6 12 7 3 false 36 4 0.5833 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c1ccccc1 -0.3378 KCFLDXPYPAKRND-UHFFFAOYSA-N true KCNJNSNPPWXJGM-UHFFFAOYSA-N CC(CCO)CCC1OC1(C)C C10H20O2 172.2680 172.146330 1.9625 32.7600 1 2 5 0 true 12 1 1.0000 C1CO1 2.9091 KCNJNSNPPWXJGM-UHFFFAOYSA-N true KCOOTJRKKIDHTM-UHFFFAOYSA-N Cc1cc(O)c(C=O)c(O)c1C(=O)O C9H8O5 196.1580 196.037173 0.9169 94.8300 3 4 2 0 true 14 1 0.1111 c1ccccc1 1.4156 KCOOTJRKKIDHTM-UHFFFAOYSA-N true KCUAHALVFZQCSG-CMBQYIQPSA-N CC1=CC[C@]23C[C@H]1C[C@@](C)(O)[C@H]2[C@H](O)C[C@@H]3C C15H24O2 236.3550 236.177630 2.5007 40.4600 2 2 0 0 true 17 3 0.8667 C1=CC2CCC3CCCC3(C1)C2 3.1305 KCUAHALVFZQCSG-CMBQYIQPSA-N true KDAHZWKHYACWHQ-XDTLVQLUSA-N CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O C15H20N2O3 276.3360 276.147393 0.9640 78.4300 3 3 4 0 true 20 2 0.4667 O=C1CNC(=O)C(Cc2ccccc2)N1 1.7336 KDAHZWKHYACWHQ-XDTLVQLUSA-N true KDBZVULQVCUNNA-UHFFFAOYSA-N CC(C)(C)c1ccc(C(C)(C)C)c(O)c1 C14H22O 206.3290 206.167065 3.9872 20.2300 1 1 0 0 true 15 1 0.5714 c1ccccc1 0.0073 KDBZVULQVCUNNA-UHFFFAOYSA-N true KDCGOANMDULRCW-UHFFFAOYSA-N c1ncc2[nH]cnc2n1 C5H4N4 120.1150 120.043596 0.3529 54.4600 1 3 0 0 true 9 2 0.0000 c1ncc2[nH]cnc2n1 -0.9788 KDCGOANMDULRCW-UHFFFAOYSA-N true KDERZBIXGNVSOM-UHFFFAOYSA-N Cc1cc(O)cc2c1Oc1c(CO)c(O)cc(C)c1C(=O)O2 C16H14O6 302.2820 302.079038 2.5318 96.2200 3 6 1 0 true 22 3 0.1875 O=C1Oc2ccccc2Oc2ccccc21 1.6230 KDERZBIXGNVSOM-UHFFFAOYSA-N true KDJGEXAPDZNXSD-KCFAIRMISA-N C/C=C(/C)C(=O)O[C@@H]1CC[N+]2([O-])CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12 C20H31NO8 413.4670 413.204967 0.3173 136.3500 3 8 7 0 true 29 2 0.7000 C1=CC2CCC[NH+]2C1 2.5362 KDJGEXAPDZNXSD-KCFAIRMISA-N true KDJJIDJLVVZMJR-KUIYMZJFSA-N CCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO)[C@H](O)/C=C/CC/C=C(\C)CCCCCCCCC C34H65NO4 551.8970 551.491360 8.3098 89.7900 4 4 28 2 false 39 0 0.8529 1.6583 KDJJIDJLVVZMJR-KUIYMZJFSA-N true KDLRVYVGXIQJDK-AWPVFWJPSA-N CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1 C18H33ClN2O5S 424.9910 424.179871 0.3895 102.2600 4 7 7 0 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KDUIUFJBNGTBMD-UHFFFAOYSA-N true KDVFRMMRZOCFLS-UHFFFAOYSA-N CCCC(=O)C(=O)O C5H8O3 116.1160 116.047344 0.4402 54.3700 1 2 3 0 true 8 0 0.6000 0.8578 KDVFRMMRZOCFLS-UHFFFAOYSA-N true KDXFPEKLLFWHMN-UHFFFAOYSA-N O=c1c2cc(O)ccc2oc2cccc(O)c12 C13H8O4 228.2030 228.042259 2.3574 70.6700 2 4 0 0 true 17 3 0.0000 O=c1c2ccccc2oc2ccccc12 1.1262 KDXFPEKLLFWHMN-UHFFFAOYSA-N true KDXKERNSBIXSRK-YFKPBYRVSA-N NCCCC[C@H](N)C(=O)O C6H14N2O2 146.1900 146.105528 -0.4727 89.3400 3 3 5 0 true 10 0 0.8333 1.4545 KDXKERNSBIXSRK-YFKPBYRVSA-N true KDYFGRWQOYBRFD-UHFFFAOYSA-N O=C(O)CCC(=O)O C4H6O4 118.0880 118.026609 -0.0642 74.6000 2 2 3 0 true 8 0 0.5000 0.3765 KDYFGRWQOYBRFD-UHFFFAOYSA-N true KEETUKMQVSFVNW-HNNXBMFYSA-N C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)C(=C)NC1=O C19H21N3O2 323.3960 323.163377 2.3023 73.9900 3 2 4 0 true 24 3 0.2632 C=C1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O 1.5517 KEETUKMQVSFVNW-HNNXBMFYSA-N true KEIMCCPSPUZDGU-CLFYSBASSA-N CCC(O)CCC/C(C(=O)O)=C(\C)C(=O)O C11H18O5 230.2600 230.115424 1.4133 94.8300 3 3 7 0 true 16 0 0.6364 1.2865 KEIMCCPSPUZDGU-CLFYSBASSA-N true KEJFADGISRFLFO-UHFFFAOYSA-N Nc1ccc2cn[nH]c2c1 C7H7N3 133.1540 133.063997 1.1451 54.7000 2 2 0 0 true 10 2 0.0000 c1ccc2[nH]ncc2c1 -1.6753 KEJFADGISRFLFO-UHFFFAOYSA-N true KEMQGTRYUADPNZ-UHFFFAOYSA-N CCCCCCCCCCCCCCCCC(=O)O C17H34O2 270.4570 270.255880 5.9424 37.3000 1 1 15 1 false 19 0 0.9412 0.3650 KEMQGTRYUADPNZ-UHFFFAOYSA-N true KEOITPILCOILGM-LLJOFIFVSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C41H66O12 750.9670 750.455428 3.5211 195.6000 7 11 6 3 false 53 7 0.9268 C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCCC4OC4CCCCO4)CCC3C2C1 2.9893 KEOITPILCOILGM-LLJOFIFVSA-N true KEQFTVQCIQJIQW-UHFFFAOYSA-N c1ccc(Nc2ccc3ccccc3c2)cc1 C16H13N 219.2870 219.104799 4.5834 12.0300 1 1 2 0 true 17 3 0.0000 c1ccc(Nc2ccc3ccccc3c2)cc1 -0.7938 KEQFTVQCIQJIQW-UHFFFAOYSA-N true KEVMYFLMMDUPJE-UHFFFAOYSA-N 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O=C(O)c1cccc([N+](=O)[O-])c1C(=O)O C8H5NO6 211.1290 211.011687 0.9912 117.7400 2 4 3 0 true 15 1 0.0000 c1ccccc1 -0.6856 KFIRODWJCYBBHY-UHFFFAOYSA-N true KFJYMJZJSUORBX-LURJTMIESA-N NCCCNCC[C@H](N)C(=O)O C7H17N3O2 175.2320 175.132077 -1.2732 101.3700 4 4 7 0 true 12 0 0.8571 0.9480 KFJYMJZJSUORBX-LURJTMIESA-N true KFMWPCQMXUAMMV-NRFANRHFSA-N CCCCC[C@@H](CCCCCCCCCCCc1cc(O)cc(O)c1C(=O)O)OS(=O)(=O)O C24H40O8S 488.6430 488.244389 6.0078 141.3600 4 6 19 1 false 33 1 0.7083 c1ccccc1 1.1599 KFMWPCQMXUAMMV-NRFANRHFSA-N true KFNRVRQZGWBRJR-XQLFHWRFSA-N C=C(C=O)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](OC(=O)/C=C/C=C/C(C)CC(C)CC)CC[C@@H]2C(=O)O C27H36O6 456.5790 456.251189 4.8543 97.7400 1 5 10 0 true 33 2 0.5556 O=C1C=C2CCCCC2CC1 2.7580 KFNRVRQZGWBRJR-XQLFHWRFSA-N true KFPFLSSRTQAZQF-JTQLQIEISA-N O=C1C(O)=C(c2ccc(O)cc2)[C@@H]2CCCN12 C13H13NO3 231.2510 231.089543 1.6659 60.7700 2 3 1 0 true 17 3 0.3077 O=C1C=C(c2ccccc2)C2CCCN12 0.6462 KFPFLSSRTQAZQF-JTQLQIEISA-N true KFSLWBXXFJQRDL-UHFFFAOYSA-N CC(=O)OO C2H4O3 76.0510 76.016044 0.0225 46.5300 1 3 0 0 true 5 0 0.5000 1.7866 KFSLWBXXFJQRDL-UHFFFAOYSA-N true KFTZGXXCXIZKIW-MALNDZBISA-N C[C@]12CC[C@H](O)[C@@](C)(C(=O)O)[C@]1(O)CCc1cc3[nH]c4ccccc4c3cc12 C23H25NO4 379.4560 379.178358 3.5017 93.5500 4 3 1 0 true 28 5 0.4348 c1ccc2c(c1)[nH]c1cc3c(cc12)C1CCCCC1CC3 1.5254 KFTZGXXCXIZKIW-MALNDZBISA-N true KFUCYPGCMLPUMT-UHFFFAOYSA-N OCc1ccc(-c2nccc3c2[nH]c2ccccc23)o1 C16H12N2O2 264.2840 264.089878 3.4684 62.0500 2 3 2 0 true 20 4 0.0625 c1coc(-c2nccc3c2[nH]c2ccccc23)c1 0.2910 KFUCYPGCMLPUMT-UHFFFAOYSA-N true KFUFLYSBMNNJTF-OIWCQMRQSA-N CO/C1=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C\[C@@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](OC(=O)/C=C/C(=O)NC3=C(O)CCC3=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O C44H65NO13 815.9980 815.445591 5.0485 207.3800 5 13 11 3 false 58 3 0.6364 O=C(C=CC(=O)OC1CCOC(CCCC2CC=CC=CCCCCC=CC=CC(=O)O2)C1)NC1=CCCC1=O 2.4564 KFUFLYSBMNNJTF-OIWCQMRQSA-N true KFWCNRCQYZWAFT-LVSPXQLDSA-N CC(C)[C@]12C[C@@]3(O)[C@]4(C)C1C1(O)O[C@](O)([C@]5(O)[C@H](C)CC[C@]45O)[C@@]3(O)[C@]1(C)O2 C20H30O8 398.4520 398.194068 -1.0148 139.8400 6 8 1 1 true 28 5 1.0000 C1CC2C(C1)C1C3CC4OC5C(OC2C35)C41 1.7964 KFWCNRCQYZWAFT-LVSPXQLDSA-N true KFZWTDMJABGTQG-AWEPJTGNSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@@H](O)C2=C3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C C28H42O3 426.6410 426.313395 5.6247 57.5300 2 3 4 1 true 31 4 0.7500 O=C1C=C2CCCCC2C2CCC3CCCC3=C12 2.7967 KFZWTDMJABGTQG-AWEPJTGNSA-N true KGHFAKPGOXLHAB-BNDYYXHWSA-O COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1O C21H21O10+ 433.3890 433.112923 1.3241 160.3700 6 9 5 1 false 31 4 0.2857 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCO2)cc1 2.0462 KGHFAKPGOXLHAB-BNDYYXHWSA-O true KGHRUOOWABATNV-UHFFFAOYSA-N COc1c(-c2ccccc2)oc2cc(O)c(O)c(O)c2c1=O C16H12O6 300.2660 300.063388 2.5854 100.1300 3 6 2 0 true 22 3 0.0625 O=c1cc(-c2ccccc2)oc2ccccc12 1.3697 KGHRUOOWABATNV-UHFFFAOYSA-N true KGRVJHAUYBGFFP-UHFFFAOYSA-N Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 C23H32O2 340.5070 340.240230 5.9004 40.4600 2 2 2 1 true 25 2 0.4783 c1ccc(Cc2ccccc2)cc1 0.1821 KGRVJHAUYBGFFP-UHFFFAOYSA-N true KGTSFTJQRBWOCZ-MRVPVSSYSA-N COC(=O)CC[C@@H]1Cc2cc(O)c(OC)c(O)c2C(=O)O1 C14H16O7 296.2750 296.089603 1.1411 102.2900 2 7 4 0 true 21 2 0.4286 O=C1OCCc2ccccc21 1.6863 KGTSFTJQRBWOCZ-MRVPVSSYSA-N true KGTWKAUEXPRGLK-DAWZRJLJSA-N Cc1cc(O)c2c3c(cc(O)c2c1)C(=O)c1c(ccc([C@H]2C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O2)c1O)C3=O C37H42O13 694.7300 694.262541 3.4033 201.6700 6 13 5 3 false 50 7 0.5135 O=C1c2cc(C3CC(OC4CCC(OC5CCCCO5)CO4)CCO3)ccc2C(=O)c2c1ccc1ccccc21 1.5629 KGTWKAUEXPRGLK-DAWZRJLJSA-N true KGUYWHUTYXMUPT-QMMMGPOBSA-N COC(=O)c1cc(OC)cc2oc(C[C@H](C)O)c(C)c(=O)c12 C16H18O6 306.3140 306.110338 1.8199 85.9700 1 6 4 0 true 22 2 0.3750 O=c1ccoc2ccccc12 0.8742 KGUYWHUTYXMUPT-QMMMGPOBSA-N true KGZHTWWTXXVXHP-FIPJRBQWSA-N CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccccc3)cn(C)c2=O)CC[C@H]1C C28H39NO3 437.6240 437.292994 6.6327 51.4600 1 3 7 1 true 32 3 0.5357 O=c1[nH]cc(-c2ccccc2)cc1C1CCCCO1 1.7078 KGZHTWWTXXVXHP-FIPJRBQWSA-N true KGZNOUBMMQKVJS-UHFFFAOYSA-N CC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C)cc2C=O)c1O C20H20O5 340.3750 340.131074 3.6640 94.8300 3 5 5 0 true 25 2 0.2000 O=C(c1ccccc1)c1ccccc1 1.4313 KGZNOUBMMQKVJS-UHFFFAOYSA-N true KHBJLRRAMCJZLZ-UHFFFAOYSA-N CCCCCCCCCCCC1=C(O)C(=O)C=C(OC)C1=O C18H28O4 308.4180 308.198759 4.4015 63.6000 1 4 11 0 false 22 1 0.6667 O=C1C=CC(=O)C=C1 1.6933 KHBJLRRAMCJZLZ-UHFFFAOYSA-N true KHBPWHLZTSXJPH-CLJLJLNGSA-N Cc1cc(O)c2c3c1C(=O)C[C@@]1(O)Oc4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@@]31COC2=O C26H18O10 490.4200 490.089997 2.3677 159.8200 4 10 0 0 false 36 7 0.2692 O=C1CC2Oc3c(cc4c5c(cccc35)C(=O)OC4)C23COC(=O)c2cccc1c23 1.3006 KHBPWHLZTSXJPH-CLJLJLNGSA-N true KHBPWHLZTSXJPH-UIOOFZCWSA-N Cc1cc(O)c2c3c1C(=O)C[C@]1(O)Oc4c(c(O)c5c6c(c(O)cc(C)c46)C(=O)OC5)[C@]31COC2=O 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2 0.0667 O=C(c1ccccc1)c1ccccc1 0.4265 KHHJYIHJODJKBJ-UHFFFAOYSA-N true KHHUJTMGCXVWRU-HOBPDTMYSA-N COC(=O)[C@@H](OC(C)=O)[C@H]1[C@@]2(C)C[C@]3(OC(C)=O)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](OC(C)=O)C[C@@H]2[C@]13C C37H46O16 746.7590 746.278585 2.5187 217.4700 1 16 8 2 false 53 6 0.7027 O=C1CC2C(CCC3C4CC5CC(CC23)C4C5)C(c2ccoc2)O1 2.5649 KHHUJTMGCXVWRU-HOBPDTMYSA-N true KHIDSVRMJAZIPI-UHFFFAOYSA-N COc1cc(O)c2c(c1O)C(=O)c1ccc(O)c(C(C)=O)c1C2=O C17H12O7 328.2760 328.058303 1.7900 121.1300 3 7 2 0 true 24 3 0.1176 O=C1c2ccccc2C(=O)c2ccccc21 1.4180 KHIDSVRMJAZIPI-UHFFFAOYSA-N true KHLDVDGEVBRYTL-JABWOZRQSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C C27H38N2O9 534.6060 534.257731 3.0903 157.3300 3 9 11 1 false 38 2 0.5926 O=C1CCCOC(=O)C(NC(=O)c2ccccc2)CO1 0.9908 KHLDVDGEVBRYTL-JABWOZRQSA-N true KHONFVRUJCGDDX-IHXHSXLNSA-N C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(CO)=CCC[C@H]23)C1 C20H32O3 320.4730 320.235145 3.4893 57.5300 2 3 3 0 true 23 3 0.8500 C1=CC2CCC3CCCCC3C2CC1 3.1146 KHONFVRUJCGDDX-IHXHSXLNSA-N true KHUQBGCNTVZZRF-BQCRRWLHSA-N COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O C42H46O20 870.8100 870.258244 0.5383 296.1200 8 20 16 3 false 62 5 0.3571 O=C(C=Cc1ccccc1)OC1CCCOC1OCC1CCC(OC(=O)C=Cc2ccccc2)C(OC(=O)C=Cc2ccccc2)O1 1.0244 KHUQBGCNTVZZRF-BQCRRWLHSA-N true KHWCPGYSJZWUAY-AUUYWEPGSA-N O=C1CC[C@@H](O)[C@@H]2C1=C(O)C=CC21Oc2cccc3cccc(c23)O1 C20H16O5 336.3430 336.099774 3.0292 75.9900 2 5 0 0 true 25 5 0.2500 O=C1CCCC2C1=CC=CC21Oc2cccc3cccc(c23)O1 1.5622 KHWCPGYSJZWUAY-AUUYWEPGSA-N true KIDYUEHQXIEBGK-UHFFFAOYSA-N OC1C(c2ccccc2)CCC(c2ccccc2)C1O C18H20O2 268.3560 268.146330 3.0696 40.4600 2 2 2 0 true 20 3 0.3333 c1ccc(C2CCC(c3ccccc3)CC2)cc1 0.4962 KIDYUEHQXIEBGK-UHFFFAOYSA-N true KIFXGGYCNMHCSX-BAQGIRSFSA-N CC/C=C\C1C=CCC=CC1 C11H16 148.2490 148.125201 3.4750 0.0000 0 0 2 0 true 11 1 0.4545 C1=CCCC=CC1 2.3276 KIFXGGYCNMHCSX-BAQGIRSFSA-N true KIGCGZUAVODHMD-UHFFFAOYSA-N COc1ccc2ccc(=O)oc2c1O C10H8O4 192.1700 192.042259 1.5072 59.6700 1 4 1 0 true 14 2 0.1000 O=c1ccc2ccccc2o1 1.2873 KIGCGZUAVODHMD-UHFFFAOYSA-N true KIGVXRGRNLQNNI-UHFFFAOYSA-N COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O C17H14O8 346.2910 346.068867 2.2996 129.5900 4 8 3 0 true 25 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.5733 KIGVXRGRNLQNNI-UHFFFAOYSA-N true KIHBGTRZFAVZRV-QGZVFWFLSA-N CCCCCCCCCCCCCCCC[C@@H](O)C(=O)O C18H36O3 300.4830 300.266445 5.3033 57.5300 2 2 16 1 false 21 0 0.9444 0.7473 KIHBGTRZFAVZRV-QGZVFWFLSA-N true KILNVBDSWZSGLL-KXQOOQHDSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC C40H80NO8P 734.0530 733.562155 10.6118 111.1900 0 8 38 2 false 50 0 0.9500 0.4536 KILNVBDSWZSGLL-KXQOOQHDSA-N true KINXYBNHOXSQDV-UHFFFAOYSA-N O=c1cc(-c2ccc3c(c2)OCO3)oc2cc3occc3c(O)c12 C18H10O6 322.2720 322.047738 3.6405 82.0400 1 6 1 0 true 24 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true KJCVRFUGPWSIIH-UHFFFAOYSA-N Oc1cccc2ccccc12 C10H8O 144.1730 144.057515 2.5454 20.2300 1 1 0 0 true 11 2 0.0000 c1ccc2ccccc2c1 0.2723 KJCVRFUGPWSIIH-UHFFFAOYSA-N true KJDCENXZHMAYTN-USYZEHPZSA-N CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C C46H86NO8P 812.1670 811.609105 12.2804 111.1900 0 8 41 2 false 56 0 0.8261 0.7052 KJDCENXZHMAYTN-USYZEHPZSA-N true KJEFWQMWFUOAFR-UHFFFAOYSA-N C=CC(C)(C)c1cc(CC=C(C)C)c(O)c2c(=O)c3c(CO)cc(C)cc3oc12 C25H28O4 392.4950 392.198759 5.4248 70.6700 2 4 5 1 true 29 3 0.3200 O=c1c2ccccc2oc2ccccc12 2.0855 KJEFWQMWFUOAFR-UHFFFAOYSA-N true KJGWAOPELYGWFA-UHFFFAOYSA-N CC(C)CC1C(=O)N(C)C(=O)C(Cc2ccccc2)C(=O)N1C C18H24N2O3 316.4010 316.178693 1.7170 57.6900 0 3 4 0 true 23 2 0.5000 O=C1CNC(=O)C(Cc2ccccc2)C(=O)N1 0.3820 KJGWAOPELYGWFA-UHFFFAOYSA-N true KJIOQYGWTQBHNH-UHFFFAOYSA-N CCCCCCCCCCCO C11H24O 172.3120 172.182715 3.5095 20.2300 1 1 9 0 true 12 0 1.0000 0.6255 KJIOQYGWTQBHNH-UHFFFAOYSA-N true 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LGTLDEUQCOJGFP-WAYWQWQTSA-N CC/C=C\CCOC(=O)CC C9H16O2 156.2250 156.115030 2.2959 26.3000 0 2 5 0 true 11 0 0.6667 1.2851 LGTLDEUQCOJGFP-WAYWQWQTSA-N true LGXRGPOUGZXSEB-NSHDSACASA-N Cc1cc2c(c(C)c1CCO)C(=O)[C@H](CO)C2 C14H18O3 234.2950 234.125594 1.1855 57.5300 2 3 3 0 true 17 2 0.5000 O=C1CCc2ccccc21 1.8498 LGXRGPOUGZXSEB-NSHDSACASA-N true LHCXNDUUQILQIH-DMABKHLUSA-N C/C=C/C=C(/CO)[C@@H](O)[C@@H](O)CCC C11H20O3 200.2780 200.141244 1.0031 60.6900 3 3 6 0 true 14 0 0.6364 1.8368 LHCXNDUUQILQIH-DMABKHLUSA-N true LHGVFZTZFXWLCP-UHFFFAOYSA-N COc1ccccc1O C7H8O2 124.1390 124.052429 1.4008 29.4600 1 2 1 0 true 9 1 0.1429 c1ccccc1 0.5036 LHGVFZTZFXWLCP-UHFFFAOYSA-N true LHJZSWVADJCBNI-UHFFFAOYSA-N CC=Cc1ccc(OC)c(O)c1 C10H12O2 164.2040 164.083730 2.4339 29.4600 1 2 2 0 true 12 1 0.2000 c1ccccc1 1.0914 LHJZSWVADJCBNI-UHFFFAOYSA-N true LHKWCVMCNOROFZ-MCPFUKIPSA-N COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)CC[C@@H](OC(C)=O)C(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1 C29H36O8 512.5990 512.241018 4.0230 115.4300 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LILPTCHQLRKZNG-LPGNHZEISA-N Oc1ccc([C@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@@H]2c2cc(O)cc(O)c2)cc1 C28H22O6 454.4780 454.141638 5.6506 110.3800 5 6 4 1 true 34 5 0.0714 C(=Cc1ccc2c(c1)C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1 1.0690 LILPTCHQLRKZNG-LPGNHZEISA-N true LINOMUASTDIRTM-QGRHZQQGSA-N CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1 C15H20O6 296.3190 296.125988 -0.8377 99.5200 3 6 1 0 true 21 4 0.8000 O=C1C=CC2OC3CCC(C2C1)C31CO1 3.5930 LINOMUASTDIRTM-QGRHZQQGSA-N true LISFMEBWQUVKPJ-UHFFFAOYSA-N O=c1ccc2ccccc2[nH]1 C9H7NO 145.1610 145.052764 1.5281 32.8600 1 1 0 0 true 11 2 0.0000 O=c1ccc2ccccc2[nH]1 -0.4360 LISFMEBWQUVKPJ-UHFFFAOYSA-N true LIUCWHQVLKSECA-UHFFFAOYSA-N NNC(=O)CO C2H6N2O2 90.0820 90.042927 -2.0314 75.3500 3 3 1 0 true 6 0 0.5000 -0.6466 LIUCWHQVLKSECA-UHFFFAOYSA-N true LIVNOUBJFOXZOR-YMILTQATSA-N COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 C16H22O9 358.3430 358.126382 -1.1089 145.9100 5 8 7 0 false 25 2 0.5625 c1ccc(OC2CCCCO2)cc1 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O=C1C=CC(C2CCC3C(CC(=O)OC3c3ccoc3)C2)CC1 2.6490 LPQDGMKHPLSVAB-IEKDFWFSSA-N true LPQUIFIUJKZJRT-UHFFFAOYSA-N CN1CCC(=O)NC1=O C5H8N2O2 128.1310 128.058577 -0.4419 49.4100 1 2 0 0 true 9 1 0.6000 O=C1CCNC(=O)N1 -0.2289 LPQUIFIUJKZJRT-UHFFFAOYSA-N true LPUHZOUWCQALDK-LENHPZMJSA-N O=C1C[C@H](O)[C@H](O)[C@@H]2[C@H]1C[C@@]13SS[C@]4(C[C@H]5[C@@H]([C@@H](O)C=C[C@@H]5O)N4C1=O)C(=O)N23 C18H20N2O7S2 440.4990 440.071193 -1.7920 138.6100 4 9 0 0 true 29 7 0.7222 O=C1CCCC2C1CC13SSC4(CC5CC=CCC5N4C1=O)C(=O)N23 2.0780 LPUHZOUWCQALDK-LENHPZMJSA-N true LPXGCZRQLILWOH-UKZWKHHHSA-N COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34 C21H18O12 462.3630 462.079826 0.1165 189.2600 5 12 3 1 false 33 5 0.3333 O=c1oc2cc(OC3CCCCO3)cc3c(=O)oc4cccc1c4c23 1.9722 LPXGCZRQLILWOH-UKZWKHHHSA-N true LPZVTJRCWZIDNE-DYPKKMQZSA-N CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC C44H78NO8P 780.0810 779.546505 11.0522 111.1900 0 8 37 2 false 54 0 0.7273 0.8212 LPZVTJRCWZIDNE-DYPKKMQZSA-N true LQDYNDQFZCPNSB-PAQNWMISSA-N COC(=O)C[C@H]1C(C)(C)[C@@H]2O[C@@]34C(O)C2C(=O)[C@]1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]14O C27H34O9 502.5600 502.220283 2.3378 132.5000 2 9 3 1 true 36 6 0.7407 O=C1CC2C(CCC3C4CCC5OC32CC5C4=O)C(c2ccoc2)O1 2.7028 LQDYNDQFZCPNSB-PAQNWMISSA-N true LQERIDTXQFOHKA-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCC C19H40 268.5290 268.313001 7.6579 0.0000 0 0 16 1 false 19 0 1.0000 0.1286 LQERIDTXQFOHKA-UHFFFAOYSA-N true LQFJGLSIESIIOM-VGMNWLOBSA-N CC(C)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)O C11H20N2O4 244.2910 244.142307 -0.6753 98.6600 4 4 5 0 true 17 1 0.8182 C1CCNC1 0.5282 LQFJGLSIESIIOM-VGMNWLOBSA-N true LQFUULVPFQBHMX-YGORTMDMSA-N COC(=O)C[C@H]1[C@]2(C)CO[C@]3(O)C(CC4=C5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(=O)C(C)C C31H40O9 556.6520 556.267233 4.4925 121.5000 1 9 5 1 true 40 7 0.7097 O=C1CC2=C3CC4CC5COC4C(C5)C3CCC2C(c2ccoc2)O1 2.7849 LQFUULVPFQBHMX-YGORTMDMSA-N true LQGUBLBATBMXHT-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O C15H10O4 254.2410 254.057909 2.1816 74.6000 2 4 0 0 true 19 3 0.0667 O=C1c2ccccc2C(=O)c2ccccc21 1.0346 LQGUBLBATBMXHT-UHFFFAOYSA-N true LQSZHLJVECITAY-UHFFFAOYSA-N Cc1nccc2c3ccccc3n(C)c12 C13H12N2 196.2530 196.100048 3.0349 17.8200 0 1 0 0 true 15 3 0.1538 c1ccc2c(c1)[nH]c1cnccc12 -0.0079 LQSZHLJVECITAY-UHFFFAOYSA-N true LQYQYAJWKXDTHR-SUZDMEKESA-N COc1c(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O C23H24O12 492.4330 492.126776 -0.6225 192.4400 6 12 5 2 false 35 4 0.3913 O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21 2.0266 LQYQYAJWKXDTHR-SUZDMEKESA-N true LRFVTYWOQMYALW-UHFFFAOYSA-N O=c1[nH]c(=O)c2[nH]cnc2[nH]1 C5H4N4O2 152.1130 152.033425 -1.0605 94.4000 3 3 0 0 true 11 2 0.0000 O=c1[nH]c(=O)c2[nH]cnc2[nH]1 -0.5009 LRFVTYWOQMYALW-UHFFFAOYSA-N true LRHHPZILMPIMIY-GGKKSNITSA-N COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O C25H30O13 538.5020 538.168641 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O=C1CNC(=O)C(Cc2c[nH]c3ccccc23)N1 2.0837 LRRYXTKTIYROOY-AGRHKRQWSA-N true LRSASMSXMSNRBT-UHFFFAOYSA-N Cc1cnc(=O)[nH]c1N C5H7N3O 125.1310 125.058912 -0.3395 71.7700 2 3 0 0 true 9 1 0.2000 O=c1nccc[nH]1 -0.4088 LRSASMSXMSNRBT-UHFFFAOYSA-N true LRXYHMMJJCTUMY-GWXUGYLUSA-N COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O C27H33N3O7 511.5750 511.231850 2.8551 113.7000 2 7 2 1 true 37 6 0.5556 O=C1C2Cc3c4n(c5ccccc35)COOCCC4N2C(=O)C2CCCN12 1.5825 LRXYHMMJJCTUMY-GWXUGYLUSA-N true LRZGRGVRZSDRTK-UHFFFAOYSA-N CCCCC#CCCO C8H14O 126.1990 126.104465 1.5624 20.2300 1 1 3 0 true 9 0 0.7500 0.8544 LRZGRGVRZSDRTK-UHFFFAOYSA-N true LSBDFXRDZJMBSC-UHFFFAOYSA-N NC(=O)Cc1ccccc1 C8H9NO 135.1660 135.068414 0.7144 43.0900 1 1 2 0 true 10 1 0.1250 c1ccccc1 -0.7268 LSBDFXRDZJMBSC-UHFFFAOYSA-N true LSBZEHLCUALPOF-GBPDNJNKSA-N COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@@H](C(=O)C4=C5CC(=O)O[C@@H](c6ccoc6)[C@]5(C)CC[C@@H]4[C@]13C)[C@H]2OC(C)=O C29H34O9 526.5820 526.220283 3.4514 129.3400 1 9 4 1 true 38 6 0.6552 O=C1CC2=C3C(=O)C4CC5CC4C(C5)C3CCC2C(c2ccoc2)O1 2.9178 LSBZEHLCUALPOF-GBPDNJNKSA-N true LSCVJPYMXOAEPX-UHFFFAOYSA-N N#CCC1CCCO1 C6H9NO 111.1440 111.068414 1.0791 33.0200 0 2 1 0 true 8 1 0.8333 C1CCOC1 -0.2532 LSCVJPYMXOAEPX-UHFFFAOYSA-N true LSEDQFLRUJOXDX-SBOHWPTNSA-N OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C25H34O10 494.5370 494.215197 1.0397 180.3000 8 10 11 1 false 35 3 0.5200 c1ccc(CCCCC(CCc2ccccc2)OC2CCCCO2)cc1 1.5566 LSEDQFLRUJOXDX-SBOHWPTNSA-N true LSFLUGFHDNZVPJ-SECBINFHSA-N COC(=O)CC[C@@H]1Cc2ccc(OC)c(O)c2C(=O)O1 C14H16O6 280.2760 280.094688 1.4355 82.0600 1 6 4 0 true 20 2 0.4286 O=C1OCCc2ccccc21 1.2931 LSFLUGFHDNZVPJ-SECBINFHSA-N true LSGOTAXPWMCUCK-NWDGAFQWSA-N O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]12 C14H16N2O3 260.2930 260.116092 0.4241 69.6400 2 3 2 0 true 19 3 0.4286 O=C1NC(Cc2ccccc2)C(=O)N2CCCC12 1.0174 LSGOTAXPWMCUCK-NWDGAFQWSA-N true LSGOTAXPWMCUCK-RYUDHWBXSA-N 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true NAEDADOYRYAJDM-XLWCYCNPSA-N CCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@H](C)[C@@H]1OC(=O)Cc1ccccc1 C29H34N2O9 554.5960 554.226431 2.8968 157.3300 3 9 10 1 false 40 3 0.4138 O=C1CC(OC(=O)Cc2ccccc2)COC(=O)C(NC(=O)c2ccccc2)CO1 0.6794 NAEDADOYRYAJDM-XLWCYCNPSA-N true NAEWXXDGBKTIMN-ZFIUJEIKSA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)C=C[C@](C)(O)C[C@@H](C)CC=C[C@H]3[C@@H]1O C30H39NO5 493.6440 493.282823 3.7381 95.8600 3 5 3 0 true 36 4 0.5333 C=C1CC2C=CCCCCC=CCC23C(=O)NC(Cc2ccccc2)C3C1 2.9982 NAEWXXDGBKTIMN-ZFIUJEIKSA-N true NALWOULWGHTVDA-UHFFFAOYSA-N NC(CC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O C13H16N2O6 296.2790 296.100836 -0.6939 149.9500 5 5 7 0 false 21 1 0.3077 c1ccccc1 0.5521 NALWOULWGHTVDA-UHFFFAOYSA-N true NANHIUZYPFDGJS-UHFFFAOYSA-N CCCCCCC(CCC)c1ccc(S(=O)(=O)O)cc1 C16H26O3S 298.4480 298.160266 4.7874 54.3700 1 2 9 0 true 20 1 0.6250 c1ccccc1 0.2810 NANHIUZYPFDGJS-UHFFFAOYSA-N true NAOFYNMJUGRAFS-UHFFFAOYSA-N C=C1CC23CC1(O)CCC2C1=CC(=O)C(O)C(C)(C(=O)O)C1C3C(=O)O C19H22O7 362.3780 362.136553 0.7554 132.1300 4 5 2 0 true 26 4 0.6316 C=C1CC23CC1CCC2C1=CC(=O)CCC1C3 2.7686 NAOFYNMJUGRAFS-UHFFFAOYSA-N true NATDFORNCKZPCI-FPHUIIFBSA-N COc1cc([C@H]2OC[C@]3(OC(C)=O)[C@@H](c4ccc(O)c(OC)c4)OC[C@H]23)ccc1O C22H24O8 416.4260 416.147118 2.8759 103.6800 2 8 5 0 true 30 4 0.4091 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 1.6667 NATDFORNCKZPCI-FPHUIIFBSA-N true NATDFORNCKZPCI-JNHSIYEJSA-N COc1cc([C@@H]2OC[C@@]3(OC(C)=O)[C@H](c4ccc(O)c(OC)c4)OC[C@@H]23)ccc1O C22H24O8 416.4260 416.147118 2.8759 103.6800 2 8 5 0 true 30 4 0.4091 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 1.6667 NATDFORNCKZPCI-JNHSIYEJSA-N true NATHZWSFFQRUNW-KUCBLUCESA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(=O)C(=O)C=C[C@H]23)C1 C19H26O2 286.4150 286.193280 4.1094 34.1400 0 2 1 0 true 21 3 0.6842 O=C1C=CC2C(CCC3CCCCC32)C1=O 2.9648 NATHZWSFFQRUNW-KUCBLUCESA-N true NATWUQFQFMZVMT-UHFFFAOYSA-N CCNS(=O)(=O)c1ccccc1C C9H13NO2S 199.2750 199.066700 1.2932 46.1700 1 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true NCCWCZLEACWJIN-UHFFFAOYSA-N COC(=O)c1c(C)cc(O)cc1O C9H10O4 182.1750 182.057909 1.1928 66.7600 2 4 1 0 true 13 1 0.2222 c1ccccc1 1.0293 NCCWCZLEACWJIN-UHFFFAOYSA-N true NCDNCNXCDXHOMX-XGKFQTDJSA-N CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1 C37H48N6O5S2 720.9620 720.312761 5.9052 145.7800 4 9 17 2 false 50 4 0.4324 O=C(CNC(=O)NCc1cscn1)NC(CCC(Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1 -0.6183 NCDNCNXCDXHOMX-XGKFQTDJSA-N true NCDYNSPDUPPSRB-YFKPBYRVSA-N C[C@H]1CC(=O)c2c(ccc(O)c2O)O1 C10H10O4 194.1860 194.057909 1.4515 66.7600 2 4 0 0 true 14 2 0.3000 O=C1CCOc2ccccc21 1.8386 NCDYNSPDUPPSRB-YFKPBYRVSA-N true NCERCKOZLFYNNZ-UHFFFAOYSA-N CCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC C16H22O5 294.3470 294.146724 2.9664 83.8300 2 5 8 0 true 21 1 0.5000 c1ccccc1 0.7922 NCERCKOZLFYNNZ-UHFFFAOYSA-N true NCEXCGUAXVAJMI-UHFFFAOYSA-N COc1cc(-c2coc3cc(OC)c(OC)c(OC)c3c2=O)cc(OC)c1OC C21H22O8 402.3990 402.131468 3.5116 85.5900 0 8 7 0 true 29 3 0.2857 O=c1c(-c2ccccc2)coc2ccccc12 0.7791 NCEXCGUAXVAJMI-UHFFFAOYSA-N true NCFXFODTGUHYTG-UHFFFAOYSA-N COc1c(O)cc(O)c2c(=O)oc(C)cc12 C11H10O5 222.1960 222.052823 1.5212 79.9000 2 5 1 0 true 16 2 0.1818 O=c1occc2ccccc12 1.5698 NCFXFODTGUHYTG-UHFFFAOYSA-N true NCHYGSCJZYVXGX-CDPVNDDBSA-N C/C=C/C=C/C(=O)C1=C[C@@]2(C)C3\C(=C(O)/C=C/C=C/C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O C28H32O8 496.5560 496.209718 3.4070 141.3600 4 8 5 0 false 36 3 0.3929 C=C1C=CC(=O)C2OC3CC(=O)C=CC3C12 1.7430 NCHYGSCJZYVXGX-CDPVNDDBSA-N true NCIKQJBVUNUXLW-UHFFFAOYSA-N CNCCc1c[nH]c2ccccc12 C11H14N2 174.2470 174.115698 1.9298 27.8200 2 1 3 0 true 13 2 0.2727 c1ccc2[nH]ccc2c1 -0.0003 NCIKQJBVUNUXLW-UHFFFAOYSA-N true NCLWGURXHFTQGF-HWPZZCPQSA-N COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)[C@H](O)C3 C16H16O7 320.2970 320.089603 0.2176 124.2900 4 7 1 0 true 23 3 0.3750 O=C1C=CC(=O)c2cc3c(cc21)CCCC3 2.7050 NCLWGURXHFTQGF-HWPZZCPQSA-N true NCNXIGWOGVMARV-XNQKSOPVSA-N COC(=O)C[C@H]1[C@H](C)C(=O)C(C[C@]2(O)CC[C@@]3(C)C(=CC(=O)O[C@@H]3c3ccoc3)C2=O)=CC1(C)C C27H32O8 484.5450 484.209718 3.6450 120.1100 1 8 5 0 true 35 4 0.5556 O=C1C=C2C(=O)C(CC3=CCCCC3=O)CCC2C(c2ccoc2)O1 2.2498 NCNXIGWOGVMARV-XNQKSOPVSA-N true NCPWFIVLKCFWSP-BSWSSELBSA-N CCCC/C=C/C=C/CO C9H16O 140.2260 140.120115 2.2813 20.2300 1 1 5 0 true 10 0 0.5556 2.4221 NCPWFIVLKCFWSP-BSWSSELBSA-N true NCRNCSZWOOYBQF-UHFFFAOYSA-N CCCCCCCCCC(OC)OC C12H26O2 202.3380 202.193280 3.7460 18.4600 0 2 10 0 true 14 0 1.0000 0.5134 NCRNCSZWOOYBQF-UHFFFAOYSA-N true NCTRHBFZGHYHRN-UHFFFAOYSA-N COc1cc(O)cc(-c2cc(O)c(O)cc2C)c1 C14H14O4 246.2620 246.089209 2.7874 69.9200 3 4 2 0 true 18 2 0.1429 c1ccc(-c2ccccc2)cc1 0.7982 NCTRHBFZGHYHRN-UHFFFAOYSA-N true NCUJRUDLFCGVOE-UHFFFAOYSA-N Cc1cc(=O)c2c(O)cc(O)cc2o1 C10H8O4 192.1700 192.042259 1.5126 70.6700 2 4 0 0 true 14 2 0.1000 O=c1ccoc2ccccc12 1.7875 NCUJRUDLFCGVOE-UHFFFAOYSA-N true NDDAHWYSQHTHNT-JTQLQIEISA-N C[C@H]1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 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1.6194 57.5300 2 3 3 0 true 13 1 0.3000 c1ccccc1 0.5030 NTKQDTZOYJSDGE-UHFFFAOYSA-N true NTOPKICPEQUPPH-UHFFFAOYSA-N COc1nccnc1C(C)C C8H12N2O 152.1970 152.094963 1.6086 35.0100 0 3 2 0 true 11 1 0.5000 c1cnccn1 -0.7065 NTOPKICPEQUPPH-UHFFFAOYSA-N true NTPLXRHDUXRPNE-UHFFFAOYSA-N COc1ccc(C(C)=O)cc1 C9H10O2 150.1770 150.068080 1.8978 26.3000 0 2 2 0 true 11 1 0.2222 c1ccccc1 -0.4755 NTPLXRHDUXRPNE-UHFFFAOYSA-N true NTQLXURAFHLNDU-WOCFUTGOSA-N CC(=O)[C@]1(C)C=C2CC[C@H]3C(C)(C)CCC[C@]3(C)C2CC1 C20H32O 288.4750 288.245316 5.5445 17.0700 0 1 1 1 true 21 3 0.8500 C1=C2CCC3CCCCC3C2CCC1 2.7613 NTQLXURAFHLNDU-WOCFUTGOSA-N true NTYJJOPFIAHURM-UHFFFAOYSA-N NCCc1c[nH]cn1 C5H9N3 111.1480 111.079647 -0.0891 54.7000 2 2 2 0 true 8 1 0.4000 c1c[nH]cn1 0.0021 NTYJJOPFIAHURM-UHFFFAOYSA-N true NUBWPJRCBFPJEK-HGOUHTFASA-N CCCCCC/C=C\CCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC C48H93NO10 844.2690 843.679948 8.4496 189.1700 8 10 41 3 false 59 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302.115424 2.8337 68.1500 2 5 3 0 true 22 3 0.2941 c1ccc(C2COc3ccccc3C2)cc1 1.5285 NUNFZNIXYWTZMW-NSHDSACASA-N true NUPSHWCALHZGOV-UHFFFAOYSA-N CCCCCCCCCCOC(C)=O C12H24O2 200.3220 200.177630 3.6902 26.3000 0 2 9 0 true 14 0 0.9167 0.5327 NUPSHWCALHZGOV-UHFFFAOYSA-N true NUYFKDBCHFKOBT-IBGZPJMESA-N COc1c([C@H](CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2 C23H26O7 414.4540 414.167853 4.8222 91.2900 1 7 5 0 true 30 3 0.3913 O=C1OCc2ccccc2Oc2ccccc21 1.2352 NUYFKDBCHFKOBT-IBGZPJMESA-N true NVEQFIOZRFFVFW-RGCMKSIDSA-N C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C C15H24O 220.3560 220.182715 3.9364 12.5300 0 1 0 0 true 16 3 0.8667 C=C1CCC2OC2CCC2CCC12 3.6781 NVEQFIOZRFFVFW-RGCMKSIDSA-N true NVHCPOZPGZLIDP-ZZMKLGTMSA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(C3=C(C)CC(O)CC3=O)=CC2=C(Cl)C1=O C29H35ClO7 531.0450 530.207131 5.3241 106.9700 1 7 9 2 true 37 3 0.5172 O=C1C=C2C=C(C3=CCCCC3=O)OC=C2C(=O)C1 2.2185 NVHCPOZPGZLIDP-ZZMKLGTMSA-N true NVHLCBWXUVVGMN-CWDCEQMOSA-N 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NXASLICYTANYBI-KXQOOQHDSA-N CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C C40H78NO8P 732.0370 731.546505 10.3878 111.1900 0 8 37 2 false 50 0 0.9000 0.6626 NXASLICYTANYBI-KXQOOQHDSA-N true NXCPMSUBVRGTSE-UHFFFAOYSA-N COc1cc(C(=O)CCO)ccc1O C10H12O4 196.2020 196.073559 0.9659 66.7600 2 4 4 0 true 14 1 0.3000 c1ccccc1 0.6992 NXCPMSUBVRGTSE-UHFFFAOYSA-N true NXDFAIFYSGMTLP-PWSUYJOCSA-N C[C@@H]1CCC[C@H](O)CCCc2cc(O)cc(O)c2C(=O)O1 C16H22O5 294.3470 294.146724 2.5106 86.9900 3 5 0 0 true 21 2 0.5625 O=C1OCCCCCCCCc2ccccc21 1.6887 NXDFAIFYSGMTLP-PWSUYJOCSA-N true NXECJMZOUKKGPN-GOSISDBHSA-N Cc1cc(O)cc(Oc2cc(C)cc3c2C[C@H](C(C)(C)O)O3)c1 C19H22O4 314.3810 314.151809 3.8757 58.9200 2 4 3 0 true 23 3 0.3684 c1ccc(Oc2cccc3c2CCO3)cc1 1.6665 NXECJMZOUKKGPN-GOSISDBHSA-N true NXGVLVFLPDSCCW-UHFFFAOYSA-N C=C1OC(=O)c2c(OC)cc(OC)c(C)c21 C12H12O4 220.2240 220.073559 2.1533 44.7600 0 4 2 0 true 16 2 0.2500 C=C1OC(=O)c2ccccc21 1.5050 NXGVLVFLPDSCCW-UHFFFAOYSA-N true NXJCRELRQHZBQA-UHFFFAOYSA-N COc1cc(OC)c2ccc(=O)oc2c1 C11H10O4 206.1970 206.057909 1.8102 48.6700 0 4 2 0 true 15 2 0.1818 O=c1ccc2ccccc2o1 0.5728 NXJCRELRQHZBQA-UHFFFAOYSA-N true NXPBEWQMSGGADR-XUDYDAPFSA-N C/C=C(/C)C(=O)O[C@H]1C=C(C)[C@@]2(C)CCCC[C@@H]2[C@@]1(O)C(C)C C20H32O3 320.4730 320.235145 4.4079 46.5300 1 3 3 0 true 23 2 0.7500 C1=CC2CCCCC2CC1 2.6021 NXPBEWQMSGGADR-XUDYDAPFSA-N true NXPKLVRCZBVUOI-UHFFFAOYSA-N CCCc1cc(=O)c2c(OC)cccc2o1 C13H14O3 218.2520 218.094294 2.7541 39.4400 0 3 3 0 true 16 2 0.3077 O=c1ccoc2ccccc12 0.7258 NXPKLVRCZBVUOI-UHFFFAOYSA-N true NXQKNJIQGBLGMU-QVLDSFKLSA-N CC[C@@H]1C=C[C@@H]([C@@H](O)C=C(C)C)OC(=O)/C(C)=C\CC(=O)Nc2cc(O)cc3c2O[C@@]2(CC1)CC(=O)[C@H](C)C3O2 C31H39NO8 553.6520 553.267567 5.0375 131.3900 3 8 3 2 true 40 4 0.5161 O=C1CC2OC3(CCCC=CCOC(=O)C=CCC(=O)Nc4cccc2c4O3)C1 2.0352 NXQKNJIQGBLGMU-QVLDSFKLSA-N true NXQKNJIQGBLGMU-SRDAFESRSA-N CC[C@H]1/C=C\[C@@H]([C@@H](O)C=C(C)C)OC(=O)/C(C)=C\CC(=O)Nc2cc(O)cc3c2O[C@@]2(CC1)CC(=O)[C@@H](C)C3O2 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O=C1c2ccc3c(c2OC2COc4ccccc4C12)C=CCO3 2.6937 OFLCPNIRDVOOEZ-WZONZLPQSA-N true OFMXGFHWLZPCFL-SVRPQWSVSA-N C[C@H]1C(=O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2(C)[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]12C C30H50O 426.7290 426.386166 8.4570 17.0700 0 1 0 1 true 31 5 0.9667 O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 2.6441 OFMXGFHWLZPCFL-SVRPQWSVSA-N true OFOUJHGWJJEVMF-SZJYFORJSA-N C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3\C(=C(O)/C=C/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O C28H32O8 496.5560 496.209718 3.2542 133.5200 4 8 4 0 true 36 5 0.5000 C=C1C(=O)C2C3OC4C5OC3C1C5C(=O)C(=C)C42 1.2093 OFOUJHGWJJEVMF-SZJYFORJSA-N true OFWQGVZVLYOZNF-HGTJTCKHSA-N CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCC=CCCCCCC C43H79O13P 835.0660 834.525829 8.0565 209.5100 6 12 36 4 false 57 1 0.8605 C1CCCCC1 0.8912 OFWQGVZVLYOZNF-HGTJTCKHSA-N true OGDYROFIIXDTQK-UHFFFAOYSA-N CCCCC#CCO C7H12O 112.1720 112.088815 1.1723 20.2300 1 1 2 0 true 8 0 0.7143 1.2442 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COc1cc(O)cc2c1C(=O)NC2=O C9H7NO4 193.1580 193.037508 0.2844 75.6300 2 4 1 0 true 14 2 0.1111 O=C1NC(=O)c2ccccc21 1.1160 OGXSYNWDTTWUQO-UHFFFAOYSA-N true OHCQJHSOBUTRHG-KGGHGJDLSA-N C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1 C22H34O7 410.5070 410.230453 1.5199 113.2900 3 7 2 0 true 29 3 0.8182 O=C1CCOC2CCC3CCCCC3C12 3.1436 OHCQJHSOBUTRHG-KGGHGJDLSA-N true OHEFFKYYKJVVOX-QMMMGPOBSA-N CC(C)=CCC[C@H](C)O C8H16O 128.2150 128.120115 2.1136 20.2300 1 1 3 0 true 9 0 0.7500 2.5409 OHEFFKYYKJVVOX-QMMMGPOBSA-N true OHEUOVAGVOGHJZ-ATZAZFCXSA-N CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3 C28H20O10 516.4580 516.105647 2.9255 156.6600 3 10 1 1 false 38 7 0.2857 O=C1OCC23CC(C(=O)c4cccc1c42)c1c3cc2c3c(cccc13)C(=O)OC2 1.3502 OHEUOVAGVOGHJZ-ATZAZFCXSA-N true OHEUOVAGVOGHJZ-QCTGCNBBSA-N CC(=O)OC1[C@@H]2C(=O)c3c(C)cc(O)c4c3C1(COC4=O)c1c(O)c3c4c(c(O)cc(C)c4c12)C(=O)OC3 C28H20O10 516.4580 516.105647 2.9255 156.6600 3 10 1 1 false 38 7 0.2857 O=C1OCC23CC(C(=O)c4cccc1c42)c1c3cc2c3c(cccc13)C(=O)OC2 1.3502 OHEUOVAGVOGHJZ-QCTGCNBBSA-N true OHEYCHKLBCPRLZ-VHCZEJTMSA-N O=C(O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1 C15H18O9 342.3000 342.095082 -1.3313 156.9100 6 8 5 1 false 24 2 0.4000 c1ccc(OC2CCCCO2)cc1 1.9912 OHEYCHKLBCPRLZ-VHCZEJTMSA-N true OHEYMZFHFMWZMB-UHFFFAOYSA-N O=C1C(O)C(c2ccccc2)C2CCCN12 C13H15NO2 217.2680 217.110279 1.1357 40.5400 1 2 1 0 true 16 3 0.4615 O=C1CC(c2ccccc2)C2CCCN12 0.6781 OHEYMZFHFMWZMB-UHFFFAOYSA-N true OHHKDUWFPNAEHQ-UHFFFAOYSA-N Cc1cc2cc(O)cc(O)c2c(=O)o1 C10H8O4 192.1700 192.042259 1.5126 70.6700 2 4 0 0 true 14 2 0.1000 O=c1occc2ccccc12 1.5390 OHHKDUWFPNAEHQ-UHFFFAOYSA-N true OHMYJINCWDRKPS-LLVKDONJSA-N CC(=O)OCCC[C@@H]1Cc2cccc(O)c2C(=O)O1 C14H16O5 264.2770 264.099774 1.8170 72.8300 1 5 4 0 true 19 2 0.4286 O=C1OCCc2ccccc21 1.7277 OHMYJINCWDRKPS-LLVKDONJSA-N true OHNVMRBSEQNCQL-KSZLZPBPSA-N CC[C@H]1C[C@H](O)[C@@H]2[C@H]1C[C@]1(C)CC[C@@H](C(CO)CO)/C1=C/C[C@@]2(C)O C21H36O4 352.5150 352.261360 2.4979 80.9200 4 4 4 0 true 25 3 0.9048 C1=C2CCCC2CC2CCCC2CC1 2.8321 OHNVMRBSEQNCQL-KSZLZPBPSA-N true OHOBPOYHROOXEI-JWMUNMLDSA-N C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O15 594.5220 594.158470 -1.3927 249.2000 9 15 6 3 false 42 5 0.4444 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.1734 OHOBPOYHROOXEI-JWMUNMLDSA-N true OHTBGMREZYLZQD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 C29H52O2 432.7330 432.396731 9.8523 40.4600 2 2 22 1 false 31 1 0.7931 c1ccccc1 0.4224 OHTBGMREZYLZQD-UHFFFAOYSA-N true OHTHCLNOXXLROK-IYSWYEEDSA-N Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2 C13H16O5 252.2660 252.099774 2.1266 86.9900 3 4 1 0 true 18 2 0.4615 c1ccc2c(c1)CCOC2 1.9688 OHTHCLNOXXLROK-IYSWYEEDSA-N true OHUSWAVBPOGHPI-LQJZCPKCSA-N CCC[C@@H](CCCCCCCc1cc(O)cc(O)c1C(=O)O[C@@H](CCC)CCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1)OC(C)=O C37H56O11S 708.9110 708.354334 8.5087 176.8900 4 10 25 2 false 49 2 0.6216 O=C(OCCCCCCCCc1ccccc1)c1ccccc1 1.0326 OHUSWAVBPOGHPI-LQJZCPKCSA-N true OHZSLNDZWPEEHR-SBXXPPAOSA-N CC(=O)O[C@H]1CCC(=O)O[C@H]1[C@H]1C2C=CC=CC(O2)[C@H]1C C16H20O5 292.3310 292.131074 1.7694 61.8300 0 5 2 0 true 21 3 0.6250 O=C1CCCC(C2CC3C=CC=CC2O3)O1 2.0943 OHZSLNDZWPEEHR-SBXXPPAOSA-N true OICIUFXGPRSWNZ-UHFFFAOYSA-N CC(=O)N1CCc2c([nH]c3ccccc23)C1 C13H14N2O 214.2680 214.110613 2.0725 36.1000 1 1 0 0 true 16 3 0.3077 c1ccc2c3c([nH]c2c1)CNCC3 -0.7171 OICIUFXGPRSWNZ-UHFFFAOYSA-N true OICVSQXUNLEFRY-MXJLERKLSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)C[C@H]3OC C17H24O4 292.3750 292.167459 2.3705 55.7600 1 4 2 0 true 21 3 0.7059 O=C1CCCC2=C1CC1CCCC1O2 3.2310 OICVSQXUNLEFRY-MXJLERKLSA-N true OICVSQXUNLEFRY-OKDJTYDRSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)C[C@@H]3OC C17H24O4 292.3750 292.167459 2.3705 55.7600 1 4 2 0 true 21 3 0.7059 O=C1CCCC2=C1CC1CCCC1O2 3.2310 OICVSQXUNLEFRY-OKDJTYDRSA-N true OILXMJHPFNGGTO-ZAUYPBDWSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C C28H46O 398.6750 398.354866 7.4107 20.2300 1 1 4 1 true 29 4 0.8571 C1=C2CCCCC2C2CCC3CCCC3C2C1 2.8387 OILXMJHPFNGGTO-ZAUYPBDWSA-N true OIMBKAUSTHYLTI-SECBINFHSA-N CCCCC[C@H](CC(=O)NO)C(=O)NCC(=O)OC C12H22N2O5 274.3170 274.152872 0.3676 104.7300 3 5 9 0 true 19 0 0.7500 0.1636 OIMBKAUSTHYLTI-SECBINFHSA-N true OIMXTYUHMBQQJM-HSVWHVBGSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C C28H40O 392.6270 392.307916 7.4591 17.0700 0 1 4 1 true 29 4 0.6786 O=C1C=C2C=CC3=C4CCCC4CCC3C2CC1 2.9428 OIMXTYUHMBQQJM-HSVWHVBGSA-N true OIPIKVVOTAYWHU-UHFFFAOYSA-N COc1cc(O)c2c(=O)oc(CO)c(CO)c2c1C C13H14O6 266.2490 266.079038 0.8002 100.1300 3 6 3 0 true 19 2 0.3077 O=c1occc2ccccc12 1.7730 OIPIKVVOTAYWHU-UHFFFAOYSA-N true OIPILFWXSMYKGL-UHFFFAOYSA-N 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OYYZMRLGAAQTPV-WZCPEYNJSA-N CO[C@@H]1c2cc3c(nc2[C@@]2(C)OC(=O)C[C@H]2C1(C)C)CC[C@]1(C)C3=CC(=O)O[C@H]1c1ccoc1 C27H29NO6 463.5300 463.199488 4.8142 87.8600 0 7 2 0 true 34 6 0.5185 O=C1C=C2c3cc4c(nc3CCC2C(c2ccoc2)O1)C1OC(=O)CC1CC4 2.1651 OYYZMRLGAAQTPV-WZCPEYNJSA-N true OZBAVEKZGSOMOJ-MIUGBVLSSA-N COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C22H22O10 446.4080 446.121297 0.3529 159.0500 5 10 5 0 false 32 4 0.3182 O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 1.5557 OZBAVEKZGSOMOJ-MIUGBVLSSA-N true OZCGBWSNAGOZDD-HATWAXMMSA-N COc1cc(/C=C/C(=O)O[C@H]2CC[C@]3(C)C4CC[C@@]5(C)C(CC[C@@H]5[C@H](C)CCC(C)C(C)C)C4=CC[C@H]3C2)ccc1O C38H56O4 576.8620 576.417860 9.6132 55.7600 1 4 9 2 true 42 5 0.7105 O=C(C=Cc1ccccc1)OC1CCC2C(CC=C3C4CCCC4CCC32)C1 2.1471 OZCGBWSNAGOZDD-HATWAXMMSA-N true OZDVKLAQLVYYJW-WKXMSYAUSA-N C=C1C(=O)O[C@@H]2CC1(C)[C@H]1C(=O)[C@@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@@]4(O)CC[C@H]1[C@H]3CC=C2CC=CC(=O)[C@@]21C C28H30O9 510.5390 510.188983 1.4591 136.4300 2 9 0 1 true 37 7 0.6429 C=C1C(=O)OC2CC1C1C(=O)C3OC14C(CCC1C5C(=O)C=CCC5=CCC31)C(=O)OC24 3.6391 OZDVKLAQLVYYJW-WKXMSYAUSA-N true OZFAGHUNGAZEMO-VKNUIDEPSA-N CC(C)C1=C2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCCC(C)(C)C5C(=O)C[C@]43C)[C@@]2(C)CC1 C30H48O 424.7130 424.370516 8.3771 17.0700 0 1 1 1 true 31 5 0.9000 O=C1CC2C(CCC3C4CCC=C4CCC32)C2CCCCC12 2.7829 OZFAGHUNGAZEMO-VKNUIDEPSA-N true OZIZTTZINGFAIO-UHFFFAOYSA-N C=CC(C)(C)C1=Nc2ccc(CC=C(C)C)cc2C1=Cc1[nH]c(=O)c(=O)[nH]c1O C23H25N3O3 391.4710 391.189592 4.1164 98.3100 3 4 5 0 true 29 3 0.2609 O=c1[nH]cc(C=C2C=Nc3ccccc32)[nH]c1=O 0.7178 OZIZTTZINGFAIO-UHFFFAOYSA-N true OZKBRYKHHSAYAB-BDAKNGLRSA-N Cc1c(C)c2c(c(O)c1O)CO[C@@H](C)[C@H]2C C13H18O3 222.2840 222.125594 2.7368 49.6900 2 3 0 0 true 16 2 0.5385 c1ccc2c(c1)CCOC2 2.1137 OZKBRYKHHSAYAB-BDAKNGLRSA-N true OZQAPQSEYFAMCY-RRFJBIMHSA-N C=C(C)[C@H]1CC[C@@]2(C)CCC=C(C)[C@H]2C1 C15H24 204.3570 204.187801 4.7252 0.0000 0 0 1 0 true 15 2 0.7333 C1=CC2CCCCC2CC1 3.2468 OZQAPQSEYFAMCY-RRFJBIMHSA-N true OZRUEXJYRHKIJC-UHFFFAOYSA-N O=c1ccc2ccc3c(c2o1)OCO3 C10H6O4 190.1540 190.026609 1.5217 48.6700 0 4 0 0 true 14 3 0.1000 O=c1ccc2ccc3c(c2o1)OCO3 1.2163 OZRUEXJYRHKIJC-UHFFFAOYSA-N true OZXRHWAXCRAAFL-SNVBAGLBSA-N C[C@@H]1CCC(=O)CCCCc2cc(O)cc(O)c2C(=O)O1 C16H20O5 292.3310 292.131074 2.7188 83.8300 2 5 0 0 true 21 2 0.5000 O=C1CCCCc2ccccc2C(=O)OCCC1 1.7372 OZXRHWAXCRAAFL-SNVBAGLBSA-N true PABONIYDYSFJII-KCQBLUCXSA-N C[C@H]1C[C@]2(O)OC[C@]3(Oc4ccc(-c5ccc6c(c5O)C(=O)[C@@]5(O)[C@@H](O)C[C@H](C)[C@H](O)[C@]5(CO)O6)c(O)c4C(=O)[C@]32O)[C@H]1O C30H32O14 616.5720 616.179206 -1.2718 243.9000 9 14 2 3 false 44 7 0.5333 O=C1c2cc(-c3ccc4c(c3)C(=O)C3C5CCCC3(CO5)O4)ccc2OC2CCCCC12 1.7885 PABONIYDYSFJII-KCQBLUCXSA-N true PADQINQHPQKXNL-CABCVRRESA-N O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1O C15H12O6 288.2550 288.063388 1.4807 107.2200 4 6 1 0 true 21 3 0.1333 O=C1CC(c2ccccc2)Oc2ccccc21 2.1581 PADQINQHPQKXNL-CABCVRRESA-N true PADQINQHPQKXNL-LSDHHAIUSA-N O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O C15H12O6 288.2550 288.063388 1.4807 107.2200 4 6 1 0 true 21 3 0.1333 O=C1CC(c2ccccc2)Oc2ccccc21 2.1581 PADQINQHPQKXNL-LSDHHAIUSA-N true PAFLSMZLRSPALU-QMMMGPOBSA-N O=C(O)[C@@H](O)Cc1ccc(O)c(O)c1 C9H10O5 198.1740 198.052823 0.0858 97.9900 4 4 3 0 true 14 1 0.2222 c1ccccc1 1.5620 PAFLSMZLRSPALU-QMMMGPOBSA-N true PAIASCMUTMHGHU-UHFFFAOYSA-N COc1cc(C2c3cc4c(c(OC5OC(CO)C(O)C(O)C5O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC C28H32O13 576.5510 576.184291 0.0970 171.8300 4 13 7 2 false 41 6 0.5357 O=C1OCC2Cc3c(cc4c(c3OC3CCCCO3)OCO4)C(c3ccccc3)C12 1.9702 PAIASCMUTMHGHU-UHFFFAOYSA-N true PASZRDILCDRSOZ-FQEVSTJZSA-N CO[C@@H](CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1 C20H24O4 328.4080 328.167459 3.6374 66.7600 2 4 9 0 true 24 2 0.3500 O=C(CCCCc1ccccc1)CCc1ccccc1 1.3008 PASZRDILCDRSOZ-FQEVSTJZSA-N true PBDZWPWWXYHYII-PRNVEUERSA-N CC(C)(O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 C17H24O5 308.3740 308.162374 1.3193 75.9900 2 5 1 0 true 22 4 0.8235 O=C1C2=C(OC3CCCC3C2)C2CC1CO2 2.5178 PBDZWPWWXYHYII-PRNVEUERSA-N true PBKRVJIQYYYZMX-UHFFFAOYSA-N Cc1cc(O)c(C=O)c(Oc2c(O)c(C)c3c(c2O)C(=O)OC3)c1 C17H14O7 330.2920 330.073953 2.6954 113.2900 3 7 3 0 true 24 3 0.1765 O=C1OCc2ccc(Oc3ccccc3)cc21 1.2042 PBKRVJIQYYYZMX-UHFFFAOYSA-N true PBLXMLFSQXRIOJ-PQUCMXIGSA-N CCCC1=C2C(=O)C3=CC(=O)C4=C(O[C@H]5O[C@@H](C)[C@@H](O)[C@H](O)[C@]45O)C(=O)C3=C2C=C(C)N1 C23H23NO8 441.4360 441.142367 -0.0129 142.3900 4 9 2 0 false 32 5 0.4348 O=C1C=C2C(=O)C3=CNC=CC3=C2C(=O)C2=C1C1CCCOC1O2 1.3610 PBLXMLFSQXRIOJ-PQUCMXIGSA-N true PBOSTUDLECTMNL-UHFFFAOYSA-N C=CC(=O)OCCCCCCCCCCCC C15H28O2 240.3870 240.208930 4.6365 26.3000 0 2 12 0 false 17 0 0.8000 0.4163 PBOSTUDLECTMNL-UHFFFAOYSA-N true PBPNOAHYDPHKFH-UHFFFAOYSA-N COc1cc2oc(=O)ccc2c(OC)c1O C11H10O5 222.1960 222.052823 1.5158 68.9000 1 5 2 0 true 16 2 0.1818 O=c1ccc2ccccc2o1 1.2913 PBPNOAHYDPHKFH-UHFFFAOYSA-N true PBQMALAAFQMDSP-UHFFFAOYSA-N COc1cccc(OC)c1-c1cc(=O)c2c(OC)c(OC)ccc2o1 C19H18O6 342.3470 342.110338 3.4944 67.1300 0 6 5 0 true 25 3 0.2105 O=c1cc(-c2ccccc2)oc2ccccc12 0.8040 PBQMALAAFQMDSP-UHFFFAOYSA-N true PBWOIPCULUXTNY-LBKBYZTLSA-N CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C C31H52O2 456.7550 456.396731 8.5956 26.3000 0 2 7 1 true 33 4 0.9032 C1=C2CCCCC2C2CCC3CCCC3C2C1 2.5034 PBWOIPCULUXTNY-LBKBYZTLSA-N true PBWQZEMADHTUIF-UHFFFAOYSA-N C=CCC(C=O)c1ccccc1 C11H12O 160.2160 160.088815 2.5452 17.0700 0 1 4 0 true 12 1 0.1818 c1ccccc1 0.8257 PBWQZEMADHTUIF-UHFFFAOYSA-N true PBXNNDFKPQPJBB-VJLHXPKFSA-N COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC C29H34O9 526.5820 526.220283 3.4536 124.6600 2 9 4 1 true 38 5 0.5172 O=C1C=CCC2CCC3Oc4cc(-c5ccccc5)oc(=O)c4CC3C12 1.9066 PBXNNDFKPQPJBB-VJLHXPKFSA-N true PBYMYAJONQZORL-UHFFFAOYSA-N Cc1nccc2ccccc12 C10H9N 143.1890 143.073499 2.5432 12.8900 0 1 0 0 true 11 2 0.1000 c1ccc2cnccc2c1 -0.3525 PBYMYAJONQZORL-UHFFFAOYSA-N true PBYZCDIEUANPBF-ONERCXAPSA-N O=C1C[C@H]2C(=C3c4c2ccc(O)c4[C@@H](O)C[C@@H]3O)c2cccc(O)c21 C20H16O5 336.3430 336.099774 2.4902 97.9900 4 5 0 0 true 25 5 0.2500 O=C1CC2C(=C3CCCc4cccc2c43)c2ccccc21 1.8214 PBYZCDIEUANPBF-ONERCXAPSA-N true PCBBMDQLBUYDDZ-NBYUEMIISA-N C[C@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23 C24H26O8 442.4640 442.162768 1.6619 108.5000 0 8 0 0 true 32 6 0.6667 O=C1C=C2C(=CC(=O)C3C4C(=O)COC5OC(=O)C(CC3C23CO3)C54)CO1 2.5830 PCBBMDQLBUYDDZ-NBYUEMIISA-N true PCGDBWLKAYKBTN-UHFFFAOYSA-N C1=CSSC1 C3H4S2 104.1990 103.975442 1.8951 0.0000 0 2 0 0 true 5 1 0.3333 C1=CSSC1 2.1181 PCGDBWLKAYKBTN-UHFFFAOYSA-N true PCIZFQVDNDHRPP-IKKZHCFLSA-N CC(C)C(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@]12O[C@@H]2[C@@H]3O C28H44O3 428.6570 428.329045 5.6569 52.9900 2 3 4 1 true 31 5 0.8571 C1CC2CCC3=C(CC4OC45CCCCC35)C2C1 3.3584 PCIZFQVDNDHRPP-IKKZHCFLSA-N true PCIZFQVDNDHRPP-WOIVZMLFSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@]12O[C@H]2[C@H]3O C28H44O3 428.6570 428.329045 5.6569 52.9900 2 3 4 1 true 31 5 0.8571 C1CC2CCC3=C(CC4OC45CCCCC35)C2C1 3.3584 PCIZFQVDNDHRPP-WOIVZMLFSA-N true PCKPVGOLPKLUHR-UHFFFAOYSA-N Oc1c[nH]c2ccccc12 C8H7NO 133.1500 133.052764 1.8735 36.0200 2 1 0 0 true 10 2 0.0000 c1ccc2[nH]ccc2c1 0.3386 PCKPVGOLPKLUHR-UHFFFAOYSA-N true PCSKKIUURRTAEM-UHFFFAOYSA-N O=C(O)c1ccc(CO)o1 C6H6O4 142.1100 142.026609 0.4701 70.6700 2 3 2 0 true 10 1 0.1667 c1ccoc1 0.0539 PCSKKIUURRTAEM-UHFFFAOYSA-N true PCZOHLXUXFIOCF-BXMDZJJMSA-N CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 C24H36O5 404.5470 404.256274 4.1955 72.8300 1 5 6 0 true 29 3 0.7500 O=C1CCCC(CCC2CC=CC3=CCCCC32)O1 2.3402 PCZOHLXUXFIOCF-BXMDZJJMSA-N true PDCDKFDIGOZSLT-JJFXLUDRSA-N CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O C24H38O12 518.5560 518.236327 -1.7667 195.6000 7 12 6 3 false 36 3 0.7917 O=C1C=CC(C=CCOC2CC(OC3CCCCO3)CCO2)CC1 2.5557 PDCDKFDIGOZSLT-JJFXLUDRSA-N true PDDUOBCTLLRRFF-AWKHGQQRSA-N C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 C17H22O4 290.3590 290.151809 2.1245 55.7600 1 4 1 0 true 21 4 0.7059 O=C1C2=C(OC3CCCC3C2)C2CC1CO2 2.6074 PDDUOBCTLLRRFF-AWKHGQQRSA-N true PDFXYZAJMMZIAG-CQSZACIVSA-N Cc1cc(O)cc(OC(=O)C[C@@]2(C)C=C(O)C(=O)O2)c1 C14H14O6 278.2600 278.079038 1.7535 93.0600 2 6 3 0 true 20 2 0.2857 O=C1C=CC(CC(=O)Oc2ccccc2)O1 1.0459 PDFXYZAJMMZIAG-CQSZACIVSA-N true PDLAMJKMOKWLAJ-HGTJTCKHSA-N CCCCCCCCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](O)C1O C43H81O13P 837.0820 836.541479 8.2805 209.5100 6 12 37 4 false 57 1 0.9070 C1CCCCC1 0.8912 PDLAMJKMOKWLAJ-HGTJTCKHSA-N true PDNKITHXMWOSQS-IUODEOHRSA-N CCCC(=O)c1c(O)ccc([C@H]2CC[C@@H](O)c3cccc(OC)c32)c1O C21H24O5 356.4180 356.162374 4.0483 86.9900 3 5 5 0 true 26 3 0.3810 c1ccc(C2CCCc3ccccc32)cc1 1.2815 PDNKITHXMWOSQS-IUODEOHRSA-N true PDRMUDPRIABQRI-LLCRWXGJSA-N COC(=O)O[C@@H]1C=C2C(=C(C)[C@@H]3C[C@@]4(C)C(=O)O[C@H]5O[C@@H](C)C(=O)[C@H]([C@H]13)[C@]54O)CC(=O)OC2(C)C C25H30O10 490.5050 490.183897 1.9804 134.6600 1 10 1 0 true 35 5 0.6800 O=C1CC2=CC3CC4C(=O)OC5OCC(=O)C(C3CC=C2CO1)C54 2.0516 PDRMUDPRIABQRI-LLCRWXGJSA-N true PDSSBADLAIFYNR-KIJGRXCFSA-N COC(=O)[C@@]12C(OC(C)=O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@](O)(OC3)C(C)(C)[C@H]4CC[C@@]12C C28H38O7 486.6050 486.261754 4.0895 99.1300 1 7 2 0 true 35 6 0.7500 O=C1C=CC2C1C=CC1C2CCC2CC3CCC21CO3 2.3342 PDSSBADLAIFYNR-KIJGRXCFSA-N true PDTASUAKSIEHPZ-CYBMUJFWSA-N COc1nc(C(C)C)c(=O)[nH]c1[C@H](O)c1ccccc1 C15H18N2O3 274.3200 274.131742 1.9836 75.2100 2 4 4 0 true 20 2 0.3333 O=c1cncc(Cc2ccccc2)[nH]1 -0.0950 PDTASUAKSIEHPZ-CYBMUJFWSA-N true PDXSCKIICTZODY-UHFFFAOYSA-N COc1c(C=O)cc(C)c2c1C(=O)OC2 C11H10O4 206.1970 206.057909 1.4865 52.6000 0 4 2 0 true 15 2 0.2727 O=C1OCc2ccccc21 0.9572 PDXSCKIICTZODY-UHFFFAOYSA-N true PEDCQBHIVMGVHV-UHFFFAOYSA-N OCC(O)CO C3H8O3 92.0940 92.047344 -1.6681 60.6900 3 3 2 0 true 6 0 1.0000 1.0553 PEDCQBHIVMGVHV-UHFFFAOYSA-N true PEERGVFNQUXNQA-UHFFFAOYSA-N CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1 C23H30O12 498.4810 498.173726 0.0230 203.4400 7 11 7 2 false 35 3 0.5652 O=C(OCC1CCCC(Oc2ccccc2)O1)C1=CCCCC1 1.9270 PEERGVFNQUXNQA-UHFFFAOYSA-N true PEFASEPMJYRQBW-DQNJWZGDSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C33H40O19 740.6640 740.216379 -2.8920 308.1200 11 19 8 3 false 52 6 0.5455 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 1.5893 PEFASEPMJYRQBW-DQNJWZGDSA-N true PEMDJFADHNKZTC-UHFFFAOYSA-N CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCOC(C)=O C25H30ClNO6 475.9690 475.176165 4.1480 89.9800 0 7 8 0 true 33 2 0.4400 O=C1C=C2C=CNC=C2C(=O)C1 1.6023 PEMDJFADHNKZTC-UHFFFAOYSA-N true PERCWOXLOHUPKZ-AKMSOBKFSA-N C/C=C(\C)C(=O)O[C@@H]1[C@H]2C(=C(C)[C@@H](CC(=O)OC)C1(C)C)O[C@@]1(O)CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]1(O)[C@@H]2OC(C)=O C34H42O12 642.6980 642.267627 3.9729 168.0300 2 12 6 2 false 46 5 0.5882 O=C1C=C2C3CC4CCCC=C4OC3CCC2C(c2ccoc2)O1 2.3662 PERCWOXLOHUPKZ-AKMSOBKFSA-N true PERCWOXLOHUPKZ-CLMWQHSRSA-N C/C=C(\C)C(=O)O[C@@H]1[C@H]2C(=C(C)[C@@H](CC(=O)OC)C1(C)C)O[C@]1(O)CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@@]1(O)[C@@H]2OC(C)=O C34H42O12 642.6980 642.267627 3.9729 168.0300 2 12 6 2 false 46 5 0.5882 O=C1C=C2C3CC4CCCC=C4OC3CCC2C(c2ccoc2)O1 2.3662 PERCWOXLOHUPKZ-CLMWQHSRSA-N true PETDNGRBYPTDNI-QSNWBFGMSA-N COc1cc(C)c(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(C=O)[C@]23O)c(O)c1 C24H30O8 446.4960 446.194068 1.6527 133.5200 4 8 4 0 true 32 4 0.5833 O=C(OC1CC2C1C=CC1CCCC12)c1ccccc1 2.5431 PETDNGRBYPTDNI-QSNWBFGMSA-N true PETSBTGTTYFTTB-UHFFFAOYSA-N COC1N=CC(C)=CN1C C7H12N2O 140.1860 140.094963 0.8364 24.8300 0 3 1 0 true 10 1 0.5714 C1=CNCN=C1 0.4526 PETSBTGTTYFTTB-UHFFFAOYSA-N true PEUUVVGQIVMSAW-RZTYQLBFSA-N COc1ccc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(OC)c(OC)c2)cc1OC C22H26O6 386.4440 386.172939 3.7962 55.3800 0 6 6 0 true 28 4 0.4545 c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1 0.6526 PEUUVVGQIVMSAW-RZTYQLBFSA-N true PEWFWDOPJISUOK-CYBMUJFWSA-N CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12 C16H16O6 304.2980 304.094688 2.0498 93.0400 2 6 4 0 true 22 3 0.3125 O=c1ccc2cc3ccoc3cc2o1 1.5581 PEWFWDOPJISUOK-CYBMUJFWSA-N true PEXQCRHMVUGFFA-UHFFFAOYSA-N O=C1NCc2c(O)cc(O)cc21 C8H7NO3 165.1480 165.042593 0.3412 69.5600 3 3 0 0 true 12 2 0.1250 O=C1NCc2ccccc21 1.6440 PEXQCRHMVUGFFA-UHFFFAOYSA-N true PEYUIKBAABKQKQ-AFHBHXEDSA-N c1cc2c(cc1[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2 C20H18O6 354.3580 354.110338 3.2192 55.3800 0 6 2 0 true 26 6 0.4000 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 0.7466 PEYUIKBAABKQKQ-AFHBHXEDSA-N true PEYUIKBAABKQKQ-FQZPYLGXSA-N c1cc2c(cc1[C@H]1OC[C@@H]3[C@H]1CO[C@H]3c1ccc3c(c1)OCO3)OCO2 C20H18O6 354.3580 354.110338 3.2192 55.3800 0 6 2 0 true 26 6 0.4000 c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 0.7466 PEYUIKBAABKQKQ-FQZPYLGXSA-N true PFBSOANQDDTNGJ-YNHQPCIGSA-N CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5 C17H17NO3 283.3270 283.120843 1.4063 49.7700 1 4 0 0 true 21 5 0.4706 O=C1C=CC2C3Cc4cccc5c4C2(CCN3)C1O5 2.4015 PFBSOANQDDTNGJ-YNHQPCIGSA-N true PFCVZKFJHRCLCC-PGOIBATFSA-N C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C30H48O4 472.7100 472.355260 6.0603 77.7600 3 3 2 1 true 34 5 0.9000 C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 3.1538 PFCVZKFJHRCLCC-PGOIBATFSA-N true PFEOZHBOMNWTJB-UHFFFAOYSA-N CCC(C)CC C6H14 86.1780 86.109550 2.4425 0.0000 0 0 2 0 true 6 0 1.0000 0.3710 PFEOZHBOMNWTJB-UHFFFAOYSA-N true PFHDDBDQLDNPFZ-UHFFFAOYSA-N C#CCOC(=O)N(C)CCCCCCCC C13H23NO2 225.3320 225.172879 3.0485 29.5400 0 2 8 0 true 16 0 0.7692 -0.8666 PFHDDBDQLDNPFZ-UHFFFAOYSA-N true PFNFFQXMRSDOHW-UHFFFAOYSA-N NCCCNCCCCNCCCN C10H26N4 202.3460 202.215747 -0.3566 76.1000 4 4 11 0 false 14 0 1.0000 0.0856 PFNFFQXMRSDOHW-UHFFFAOYSA-N true PFRGXCVKLLPLIP-UHFFFAOYSA-N C=CCSSCC=C C6H10S2 146.2800 146.022392 2.7398 0.0000 0 2 5 0 true 8 0 0.3333 0.8839 PFRGXCVKLLPLIP-UHFFFAOYSA-N true PFTAWBLQPZVEMU-DZGCQCFKSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 C15H14O6 290.2710 290.079038 1.5461 110.3800 5 6 1 0 true 21 3 0.2000 c1ccc(C2CCc3ccccc3O2)cc1 2.3042 PFTAWBLQPZVEMU-DZGCQCFKSA-N true PFTAWBLQPZVEMU-UKRRQHHQSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 C15H14O6 290.2710 290.079038 1.5461 110.3800 5 6 1 0 true 21 3 0.2000 c1ccc(C2CCc3ccccc3O2)cc1 2.3042 PFTAWBLQPZVEMU-UKRRQHHQSA-N true PFTAWBLQPZVEMU-ZFWWWQNUSA-N Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2 C15H14O6 290.2710 290.079038 1.5461 110.3800 5 6 1 0 true 21 3 0.2000 c1ccc(C2CCc3ccccc3O2)cc1 2.3042 PFTAWBLQPZVEMU-ZFWWWQNUSA-N true PFWQSHXPNKRLIV-UHFFFAOYSA-N CC(C)=CC(=O)NCC(=O)O C7H11NO3 157.1690 157.073893 0.1534 66.4000 2 2 3 0 true 11 0 0.4286 0.4222 PFWQSHXPNKRLIV-UHFFFAOYSA-N true PFYIIATUFRENPK-NTYHVHHESA-N C[C@@H]1C/C=C/CC[C@H](O)CCCC(=O)O1 C12H20O3 212.2890 212.141244 2.1894 46.5300 1 3 0 0 true 15 1 0.7500 O=C1CCCCCCC=CCCO1 2.0933 PFYIIATUFRENPK-NTYHVHHESA-N true PFYIIATUFRENPK-WUNPDAOYSA-N C[C@@H]1C/C=C/CC[C@@H](O)CCCC(=O)O1 C12H20O3 212.2890 212.141244 2.1894 46.5300 1 3 0 0 true 15 1 0.7500 O=C1CCCCCCC=CCCO1 2.0933 PFYIIATUFRENPK-WUNPDAOYSA-N true PFZSUEHMJHTMIM-IQQGHNRFSA-N CC(=O)N[C@H]1CCCNC(=O)/C=C(/C)CCOC1=O C13H20N2O4 268.3130 268.142307 0.2807 84.5000 2 4 1 0 true 19 1 0.6154 O=C1C=CCCOC(=O)CCCCN1 0.9114 PFZSUEHMJHTMIM-IQQGHNRFSA-N true PGBNIHXXFQBCPU-YMAMQOFZSA-N C=C1C2CCC(C2)[C@]1(C)CCC=C(C)C C15H24 204.3570 204.187801 4.7252 0.0000 0 0 3 0 true 15 2 0.7333 C=C1CC2CCC1C2 3.3410 PGBNIHXXFQBCPU-YMAMQOFZSA-N true PGMHPYRIXBRRQD-UHFFFAOYSA-N CC1COC(=O)c2cc3c(cc21)C(C)(C)C(C)C3(C)C C18H24O2 272.3880 272.177630 4.1654 26.3000 0 2 0 0 true 20 3 0.6111 O=C1OCCc2cc3c(cc21)CCC3 1.6735 PGMHPYRIXBRRQD-UHFFFAOYSA-N true PGMYKACGEOXYJE-UHFFFAOYSA-N CCCCCOC(C)=O C7H14O2 130.1870 130.099380 1.7397 26.3000 0 2 4 0 true 9 0 0.8571 0.7102 PGMYKACGEOXYJE-UHFFFAOYSA-N true PGQUPZCFLHXEHV-KPYCMCGFSA-N C[C@H](C[C@H](O)[C@H](O)C(C)(C)O)C1=C2C=C[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O C30H46O5 486.6930 486.334525 4.7787 94.8300 3 5 5 0 true 35 4 0.8000 O=C1C=C2C=CC3C4CCC(=O)CC4CCC3C2C1 3.0440 PGQUPZCFLHXEHV-KPYCMCGFSA-N true PGRHKJGPBXLAEO-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCC(=O)c1c(C)c(CC(=O)O)n(C)c1Cc1ccccc1 C33H51NO3 509.7750 509.386894 8.9956 59.3000 1 2 21 2 false 37 2 0.6364 c1ccc(Cc2ccc[nH]2)cc1 0.0919 PGRHKJGPBXLAEO-UHFFFAOYSA-N true PGSWEKYNAOWQDF-UHFFFAOYSA-N Cc1cccc(O)c1O C7H8O2 124.1390 124.052429 1.4062 40.4600 2 2 0 0 true 9 1 0.1429 c1ccccc1 0.6328 PGSWEKYNAOWQDF-UHFFFAOYSA-N true PGURXSLSPSOJSS-UHFFFAOYSA-N CCCCC(CC)CC(C)CC1(CC)C=C(CC)C(CC(=O)O)OO1 C21H38O4 354.5310 354.277010 5.9094 55.7600 1 3 12 1 false 25 1 0.8571 C1=CCOOC1 2.5394 PGURXSLSPSOJSS-UHFFFAOYSA-N true PGUSTONLIMHUIA-PGONBXCCSA-N CCC[C@@H]1C(C)=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)C(=O)C1=C(O)C(=O)N=C1O C21H29NO4 359.4660 359.209658 4.2992 86.9600 2 3 4 0 true 26 3 0.6667 O=C1C=C(C(=O)C2CC=CC3CCCCC32)C=N1 1.4957 PGUSTONLIMHUIA-PGONBXCCSA-N true PGWKRBJNCRRVGG-HYORBCNSSA-N COC(=O)c1cc(O)cc2oc3c(c(=O)c12)[C@H](OC)O[C@@H](C)C3 C16H16O7 320.2970 320.089603 1.8914 95.2000 1 7 2 0 true 23 3 0.3750 O=c1c2c(oc3ccccc13)CCOC2 1.5899 PGWKRBJNCRRVGG-HYORBCNSSA-N true PGXXGODNTPWQHZ-UHFFFAOYSA-N NC(=O)Cc1c[nH]c2cc(O)ccc12 C10H10N2O2 190.2020 190.074228 0.9013 79.1100 3 2 2 0 true 14 2 0.1000 c1ccc2[nH]ccc2c1 0.1350 PGXXGODNTPWQHZ-UHFFFAOYSA-N true PHEKSAGWYUBZTP-HFVXDEDMSA-N C=C(C)C#C[C@H]1C[C@@H]2OC(C)(C)[C@@H](O)C[C@]23O[C@@H]3[C@@H]1O C16H22O4 278.3480 278.151809 1.0127 62.2200 2 4 0 0 true 20 3 0.7500 C1CC2OCCCC23OC3C1 2.7458 PHEKSAGWYUBZTP-HFVXDEDMSA-N true PHIQHXFUZVPYII-ZCFIWIBFSA-N C[N+](C)(C)C[C@H](O)CC(=O)[O-] C7H15NO3 161.2010 161.105193 -1.8065 60.3600 1 3 4 0 true 11 0 0.8571 0.6139 PHIQHXFUZVPYII-ZCFIWIBFSA-N true PHNGFPPXDJJADG-RRKCRQDMSA-N O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 C10H13N4O7P 332.2090 332.052185 -1.1227 159.7900 4 7 4 0 false 22 3 0.5000 O=c1[nH]cnc2c1ncn2C1CCCO1 0.8998 PHNGFPPXDJJADG-RRKCRQDMSA-N true PHOAIOPTKPVQOB-UHFFFAOYSA-N COc1ccc(NC(C)=O)c(O)c1 C9H11NO3 181.1910 181.073893 1.3592 58.5600 2 3 2 0 true 13 1 0.2222 c1ccccc1 -0.7274 PHOAIOPTKPVQOB-UHFFFAOYSA-N true PHOPGVYKZWPIGA-UHFFFAOYSA-N COc1cc(CCCO)cc(OC)c1O C11H16O4 212.2450 212.104859 1.3343 58.9200 2 4 5 0 true 15 1 0.4545 c1ccccc1 0.8598 PHOPGVYKZWPIGA-UHFFFAOYSA-N true PHOQVHQSTUBQQK-SQOUGZDYSA-N O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C6H10O6 178.1400 178.047738 -3.0132 107.2200 4 6 1 0 true 12 1 0.8333 O=C1CCCCO1 2.3967 PHOQVHQSTUBQQK-SQOUGZDYSA-N true PHOZASLNSDMYGR-VZRGJMDUSA-N COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CNC2=O C24H33NO4 399.5310 399.240959 5.4422 67.7900 2 4 10 1 true 29 2 0.4583 O=C1NCc2ccccc21 1.6530 PHOZASLNSDMYGR-VZRGJMDUSA-N true PHPLUURNIWHINI-JARUQAPTSA-N CC1=CC[C@@H]2[C@H]([C@@](C)(O)CO)CC[C@]2(C)[C@H]1C C15H26O2 238.3710 238.193280 2.7483 40.4600 2 2 2 0 true 17 2 0.8667 C1=CCC2CCCC2C1 2.7475 PHPLUURNIWHINI-JARUQAPTSA-N true PHTQWCKDNZKARW-UHFFFAOYSA-N CC(C)CCO C5H12O 88.1500 88.088815 1.0248 20.2300 1 1 2 0 true 6 0 1.0000 1.0254 PHTQWCKDNZKARW-UHFFFAOYSA-N true PHYHWQCNKKIIMN-UHFFFAOYSA-N CCCCCCCCCC1(O)C=CC=C(O)C1OC C16H28O3 268.3970 268.203845 3.8849 49.6900 2 3 9 0 true 19 1 0.7500 C1=CCCC=C1 1.7481 PHYHWQCNKKIIMN-UHFFFAOYSA-N true PHZGKUZKHJILNS-SOUVJXGZSA-N CC1=C(CO)[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2CC1=O C15H24O3 252.3540 252.172545 2.0730 57.5300 2 3 2 0 true 18 2 0.8000 O=C1C=CC2CCCCC2C1 3.0113 PHZGKUZKHJILNS-SOUVJXGZSA-N true PHZOWSSBXJXFOR-PTGZALFTSA-N C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C10H17NO9S2 359.3780 359.034473 -1.7715 166.1100 5 10 6 0 false 22 1 0.7000 C1CCOCC1 1.4037 PHZOWSSBXJXFOR-PTGZALFTSA-N true PICCFCXWPQWOGZ-ZCFIWIBFSA-N COc1ccc(O)c(C[C@@H](C)O)c1O C10H14O4 198.2180 198.089209 1.0297 69.9200 3 4 3 0 true 14 1 0.4000 c1ccccc1 1.4198 PICCFCXWPQWOGZ-ZCFIWIBFSA-N true PICZSRRDNJXWDK-ROMYUACXSA-N CC[C@@H](/C=C/C=C(\C)C[C@@H](C)/C=C/C=C/[C@@H]1O[C@@H](C(=O)OC)[C@@H]2O[C@]12C)CO C23H34O5 390.5200 390.240624 3.7439 68.2900 1 5 10 0 true 28 2 0.6087 C1OCC2OC12 2.6039 PICZSRRDNJXWDK-ROMYUACXSA-N true PIKIDCPJSQIMHW-AFCUFPTFSA-N C=C1C[C@@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O C20H28O6 364.4380 364.188589 2.0464 115.0600 4 4 2 0 true 26 4 0.8000 C=C1CC23CC1CCC2C1CCCCC1C3 3.2689 PIKIDCPJSQIMHW-AFCUFPTFSA-N true PIRIAKYXNOUWPI-WMZHIEFXSA-N CC(C)=CCc1ccc(O)c2c1[C@@H](c1cc(C)cc3c1O[C@H](C(C)(C)O)CO3)OC2=O C25H28O6 424.4930 424.188589 4.3798 85.2200 2 6 4 0 true 31 4 0.4000 O=C1OC(c2cccc3c2OCCO3)c2ccccc21 1.8563 PIRIAKYXNOUWPI-WMZHIEFXSA-N true PIWNJAZCHHBADQ-MECALSEWSA-N COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O C22H27N3O6 429.4730 429.189986 0.9474 126.3300 4 6 3 0 true 31 5 0.5455 O=C1C2Cc3c([nH]c4ccccc34)CN2C(=O)C2CCCN12 0.8627 PIWNJAZCHHBADQ-MECALSEWSA-N true PIXFHVWJOVNKQK-PTXZMSDUSA-N C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12 C19H30O3 306.4460 306.219495 2.9299 57.5300 2 3 0 0 true 22 4 0.9474 O=C1CCC2C1CCC1C3CCCCC3CCC21 2.9063 PIXFHVWJOVNKQK-PTXZMSDUSA-N true PJCBRWRFLHBSNH-UHFFFAOYSA-N Cc1ccc(C)c(C(=O)c2ccccc2)c1 C15H14O 210.2760 210.104465 3.5344 17.0700 0 1 2 0 true 16 2 0.1333 O=C(c1ccccc1)c1ccccc1 -0.9002 PJCBRWRFLHBSNH-UHFFFAOYSA-N true PJCFJNHVNWMRPD-UHFFFAOYSA-N COc1cc2oc(C)cc(=O)c2c(O)c1OC C12H12O5 236.2230 236.068473 1.8242 68.9000 1 5 2 0 true 17 2 0.2500 O=c1ccoc2ccccc12 1.5032 PJCFJNHVNWMRPD-UHFFFAOYSA-N true PJFREHRLIJVVST-HZIBQTDNSA-N C/C=C/C1C[C@H](O)[C@@H](O)C1 C8H14O2 142.1980 142.099380 0.6943 40.4600 2 2 1 0 true 10 1 0.7500 C1CCCC1 2.0054 PJFREHRLIJVVST-HZIBQTDNSA-N true PJLHTVIBELQURV-UHFFFAOYSA-N C=CCCCCCCCCCCCCC C15H30 210.4050 210.234751 5.8735 0.0000 0 0 12 1 false 15 0 0.8667 0.6775 PJLHTVIBELQURV-UHFFFAOYSA-N true PJLKMFDHUJBABS-LINSJVKWSA-N CC[C@@H](C)C[C@]1(C)C=C/C(=C2/C(=O)O[C@H](CC(=O)O)C2=O)O1 C16H20O6 308.3300 308.125988 1.9910 89.9000 1 5 5 0 true 22 2 0.5625 O=C1COC(=O)C1=C1C=CCO1 2.4341 PJLKMFDHUJBABS-LINSJVKWSA-N true PJMJLIYPHMEZSG-UHFFFAOYSA-N CCCCC(=O)OCC=C(C)C C10H18O2 170.2520 170.130680 2.6860 26.3000 0 2 5 0 true 12 0 0.7000 1.1932 PJMJLIYPHMEZSG-UHFFFAOYSA-N true PJPGMULJEYSZBS-VZFHVOOUSA-N OCC1=C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O C7H12O5 176.1680 176.068473 -2.6377 101.1500 5 5 1 0 true 12 1 0.7143 C1=CCCCC1 2.8784 PJPGMULJEYSZBS-VZFHVOOUSA-N true PJQLSMYMOKWUJG-UHFFFAOYSA-N COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O C19H18O8 374.3450 374.100168 2.9056 107.5900 2 8 5 0 true 27 3 0.2105 O=c1cc(-c2ccccc2)oc2ccccc12 1.2649 PJQLSMYMOKWUJG-UHFFFAOYSA-N true PJUHUHPNOWRPNZ-UWVGGRQHSA-N O=c1oc([C@H](O)[C@H](O)C(Cl)Cl)cc2cc(O)cc(O)c12 C12H10Cl2O6 321.1120 319.985443 1.4022 111.1300 4 6 3 0 true 20 2 0.2500 O=c1occc2ccccc12 1.3894 PJUHUHPNOWRPNZ-UWVGGRQHSA-N true PJWHOPKRRBUSDH-UHFFFAOYSA-N CC1(C)CCC2=C(O1)C(=O)c1ccccc1C2=O C15H14O3 242.2740 242.094294 2.9087 43.3700 0 3 0 0 true 18 3 0.3333 O=C1C2=C(OCCC2)C(=O)c2ccccc21 1.5465 PJWHOPKRRBUSDH-UHFFFAOYSA-N true PJZFGPOCHXWXPJ-FOXFGUCOSA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4/C(=C\C=C\12)C(=O)N[C@@H]4C[C@@]3(C)O C25H35NO2 381.5600 381.266779 4.7032 49.3300 2 2 3 0 true 28 4 0.6400 O=C1NC2CCC3CC4CCCC4=CC=C1C32 2.2936 PJZFGPOCHXWXPJ-FOXFGUCOSA-N true PKBVGJFKBPLWOD-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C43H88 605.1770 604.688603 17.0203 0.0000 0 0 40 2 false 43 0 1.0000 0.0568 PKBVGJFKBPLWOD-UHFFFAOYSA-N true PKGPVVFVJPDDHE-UHFFFAOYSA-N COc1cc(-c2cc(C)cc(C)c2-c2ccccc2)oc(=O)c1 C20H18O3 306.3610 306.125594 4.5992 39.4400 0 3 3 0 true 23 3 0.1500 O=c1cccc(-c2ccccc2-c2ccccc2)o1 0.3381 PKGPVVFVJPDDHE-UHFFFAOYSA-N true PKHWLGJKEFJMPT-CAOSTJHZSA-N CCC[C@@H](O)CC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@@H]1O C19H30O6 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QALOJPCGBZASBZ-JYOAFUTRSA-N C=C/C=C\C(O)Oc1cccc2c1C(=O)c1ccccc1C2=O C19H14O4 306.3170 306.089209 2.9014 63.6000 1 4 4 0 true 23 3 0.0526 O=C1c2ccccc2C(=O)c2ccccc21 0.8593 QALOJPCGBZASBZ-JYOAFUTRSA-N true QALVOPBPSAOURX-RHHOKCBPSA-N C=C/C=C/C[C@@H](O)C/C=C/CCO C11H18O2 182.2630 182.130680 1.8083 40.4600 2 2 7 0 true 13 0 0.4545 2.6740 QALVOPBPSAOURX-RHHOKCBPSA-N true QAQJMLQRFWZOBN-LAUBAEHRSA-N CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1O C22H38O7 414.5390 414.261754 4.6248 113.2900 3 7 17 0 false 29 1 0.8182 O=C1C=CCO1 0.9151 QAQJMLQRFWZOBN-LAUBAEHRSA-N true QAZHNKQOMOXPME-UHFFFAOYSA-N Cc1cc(O)c(C)c2c1Oc1c(O)c(O)cc(C)c1C(=O)O2 C16H14O6 302.2820 302.079038 3.0536 96.2200 3 6 0 0 true 22 3 0.1875 O=C1Oc2ccccc2Oc2ccccc21 1.4929 QAZHNKQOMOXPME-UHFFFAOYSA-N true QBDOCEIJXBWDMD-UHFFFAOYSA-N CC(C)CCCC(C)CCOC(=O)C(F)(F)F C12H21F3O2 254.2920 254.149365 3.9444 26.3000 0 2 7 0 true 17 0 0.9167 0.4351 QBDOCEIJXBWDMD-UHFFFAOYSA-N true QBKSWRVVCFFDOT-UHFFFAOYSA-N Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O C30H30O8 518.5620 518.194068 6.3822 155.5200 6 8 5 3 false 38 4 0.2667 c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1 0.7707 QBKSWRVVCFFDOT-UHFFFAOYSA-N true QBLQLKNOKUHRCH-CYBMUJFWSA-N O=C1C[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 C15H12O6 288.2550 288.063388 2.2155 107.2200 4 6 1 0 true 21 3 0.1333 O=C1CC(c2ccccc2)Oc2ccccc21 1.9948 QBLQLKNOKUHRCH-CYBMUJFWSA-N true QBTNAILBCOWYOZ-UHFFFAOYSA-N C1CCC(=C2CC2)CC1 C9H14 122.2110 122.109550 3.0409 0.0000 0 0 0 0 true 9 2 0.7778 C1CCC(=C2CC2)CC1 0.4179 QBTNAILBCOWYOZ-UHFFFAOYSA-N true QBZZGMOAQWNCHR-GFCCVEGCSA-N C[C@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1 C12H12O5 236.2230 236.068473 1.6426 83.8300 2 4 2 0 true 17 2 0.3333 O=C1CCC(c2ccccc2)O1 1.4026 QBZZGMOAQWNCHR-GFCCVEGCSA-N true QBZZGMOAQWNCHR-LBPRGKRZSA-N C[C@@]1(c2ccc(C(=O)O)cc2O)CCC(=O)O1 C12H12O5 236.2230 236.068473 1.6426 83.8300 2 4 2 0 true 17 2 0.3333 O=C1CCC(c2ccccc2)O1 1.4026 QBZZGMOAQWNCHR-LBPRGKRZSA-N true QCCLTKDRMPDYRK-RLXGJTQQSA-N COc1c(CO[C@]2(C)C[C@@H]3O[C@@]34C(C)(C)[C@@H](Cl)CC[C@]4(C)[C@H]2C(=O)O)c(O)c(C=O)c2c1C(=O)O[C@@H]2OC C27H33ClO10 553.0040 552.176225 3.9798 141.1200 2 9 7 1 false 38 5 0.6667 O=C1OCc2ccc(COC3CC4CCCCC45OC5C3)cc21 1.9836 QCCLTKDRMPDYRK-RLXGJTQQSA-N true QCDYQQDYXPDABM-UHFFFAOYSA-N Oc1cc(O)cc(O)c1 C6H6O3 126.1110 126.031694 0.8034 60.6900 3 3 0 0 true 9 1 0.0000 c1ccccc1 0.7706 QCDYQQDYXPDABM-UHFFFAOYSA-N true QCHFTSOMWOSFHM-WPRPVWTQSA-N CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C C11H16N2O2 208.2610 208.121178 1.1618 44.1200 0 3 3 0 true 15 2 0.6364 O=C1CC(Cc2cnc[nH]2)CO1 1.2520 QCHFTSOMWOSFHM-WPRPVWTQSA-N true QCHPKSFMDHPSNR-VKHMYHEASA-N C[C@@H](CN)C(=O)O C4H9NO2 103.1210 103.063329 -0.3342 63.3200 2 2 2 0 true 7 0 0.7500 0.9066 QCHPKSFMDHPSNR-VKHMYHEASA-N true QCIILLDRJZPUDI-HSGFTUQLSA-N CC1O[C@@H](OCC2O[C@@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O C27H30O17 626.5200 626.148299 -1.9815 289.6600 11 17 6 3 false 44 5 0.4444 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 2.0383 QCIILLDRJZPUDI-HSGFTUQLSA-N true QCIILLDRJZPUDI-PECTUGBTSA-N CC1O[C@@H](OCC2O[C@@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)[C@H]2O)C(O)[C@@H](O)[C@H]1O C27H30O17 626.5200 626.148299 -1.9815 289.6600 11 17 6 3 false 44 5 0.4444 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 2.0383 QCIILLDRJZPUDI-PECTUGBTSA-N true QCIILLDRJZPUDI-PHTGNFSXSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C27H30O17 626.5200 626.148299 -1.9815 289.6600 11 17 6 3 false 44 5 0.4444 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 2.0383 QCIILLDRJZPUDI-PHTGNFSXSA-N true QCLBGWSAIHOGCA-UHFFFAOYSA-N COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)C=C3 C21H18O4 334.3710 334.120509 4.6528 48.6700 0 4 2 0 true 25 4 0.1905 O=c1cc(-c2ccccc2)oc2c3c(ccc12)OCC=C3 1.7355 QCLBGWSAIHOGCA-UHFFFAOYSA-N true QCOIUTDXNOFYHW-UHFFFAOYSA-N COc1cc(OC)c2c(c1)c(-c1c(OC)cc(OC)c3c(O)c4c(=O)cc(C)oc4cc13)c(O)c1c(=O)cc(C)oc12 C32H26O10 570.5500 570.152597 5.9352 137.8000 2 10 5 2 true 42 6 0.1875 O=c1ccoc2cc3c(-c4cc5c(=O)ccoc5c5ccccc45)cccc3cc12 1.2309 QCOIUTDXNOFYHW-UHFFFAOYSA-N true QCTUYJGFLVZOTL-NKPJVERHSA-N CCC(C)/C=C(\C)[C@H]1C(C)=C[C@@]2(C)C[C@@H](C)CC[C@@H]2[C@H]1C(=O)C1=C/C(=C/c2ccc(O)cc2)NC1=O C32H41NO3 487.6840 487.308644 6.9856 66.4000 2 3 6 1 true 36 4 0.5000 O=C1NC(=Cc2ccccc2)C=C1C(=O)C1CC=CC2CCCCC21 2.0853 QCTUYJGFLVZOTL-NKPJVERHSA-N true QCYOIFVBYZNUNW-BYPYZUCNSA-N C[C@@H](C(=O)O)N(C)C C5H11NO2 117.1480 117.078979 0.0211 40.5400 1 2 2 0 true 8 0 0.8000 0.0397 QCYOIFVBYZNUNW-BYPYZUCNSA-N true QDBOCUROZBHJGR-YIKSWOLRSA-N C=C1[C@](C)(C(=O)O)CC2=C(C)[C@]3(C=CC(=O)OC3(C)C)CC[C@]2(C)[C@@]12C(=O)O[C@H](C)C2=O C25H30O7 442.5080 442.199153 3.5326 106.9700 1 6 1 0 true 32 4 0.6000 C=C1CCC2=CC3(C=CC(=O)OC3)CCC2C12C(=O)COC2=O 2.1531 QDBOCUROZBHJGR-YIKSWOLRSA-N true QDDPMVIVOWOSAY-JVRYAFQOSA-N C=C[C@@]1(C)CC[C@@]2(C)[C@@H](CC[C@]3(C)C(C=O)=C4OC(=O)C=C4C[C@H]23)C1 C22H28O3 340.4630 340.203845 4.7413 43.3700 0 3 2 0 true 25 4 0.6364 O=C1C=C2CC3C(C=C2O1)CCC1CCCCC13 2.9324 QDDPMVIVOWOSAY-JVRYAFQOSA-N true QDFHPFSBQFLLSW-KQYNXXCUSA-N Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O C10H14N5O7P 347.2240 347.063084 -1.8630 186.0700 5 9 4 0 false 23 3 0.5000 c1ncc2ncn(C3CCCO3)c2n1 1.3731 QDFHPFSBQFLLSW-KQYNXXCUSA-N true QDOTWKZIFPHIFM-UHFFFAOYSA-N O=c1oc2cccc(O)c2c(=O)c2c(O)cccc12 C14H8O5 256.2130 256.037173 1.7176 87.7400 2 5 0 0 true 19 3 0.0000 O=c1oc2ccccc2c(=O)c2ccccc12 1.0082 QDOTWKZIFPHIFM-UHFFFAOYSA-N true QDQXSVXGAZHQLE-OSGPJOMKSA-N CC(=O)OCCOC(=O)[C@@H](CS[C@H]1CCC[C@H](C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1)OC(C)=O C25H32O11S 540.5870 540.166533 2.4685 162.7300 2 12 8 2 false 37 2 0.5600 O=C1Cc2ccccc2C(=O)CCCCCCO1 1.5683 QDQXSVXGAZHQLE-OSGPJOMKSA-N true QDRVMTHJKWGGGE-UHFFFAOYSA-N Cc1cc(O)cc2c1Oc1c(O)c(O)cc(C)c1C(=O)O2 C15H12O6 288.2550 288.063388 2.7451 96.2200 3 6 0 0 true 21 3 0.1333 O=C1Oc2ccccc2Oc2ccccc21 1.6819 QDRVMTHJKWGGGE-UHFFFAOYSA-N true QDTBMEGPXZUECM-UHFFFAOYSA-N CCCCCc1cc(C)c(CCCCCCCCCCC(=O)O)o1 C21H36O3 336.5160 336.266445 6.4587 50.4400 1 2 15 1 false 24 1 0.7619 c1ccoc1 0.5316 QDTBMEGPXZUECM-UHFFFAOYSA-N true QDZJDGJEGHSXFF-MRVPVSSYSA-N Cc1c(CCO)c(CO)cc2c1C(=O)[C@H](C)C2 C14H18O3 234.2950 234.125594 1.3970 57.5300 2 3 3 0 true 17 2 0.5000 O=C1CCc2ccccc21 1.9752 QDZJDGJEGHSXFF-MRVPVSSYSA-N true QDZOYOCJZCVSSV-BZJMLBMJSA-N C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)C(=O)O)[C@H]1Cc1c[nH]c2ccccc12 C23H29NO3 367.4890 367.214744 4.5447 73.3200 3 2 3 0 true 27 4 0.5217 C=C1CCC2CCCCC2C1Cc1c[nH]c2ccccc12 2.2531 QDZOYOCJZCVSSV-BZJMLBMJSA-N true QEALYLRSRQDCRA-UHFFFAOYSA-N CCCCCCCCCCCCCC(N)=O C14H29NO 227.3920 227.224915 4.1728 43.0900 1 1 12 0 false 16 0 0.9286 0.0593 QEALYLRSRQDCRA-UHFFFAOYSA-N true QEEBRPGZBVVINN-BMPKRDENSA-N C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O C24H34O4 386.5320 386.245710 4.2419 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O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 C41H32O26 940.6810 940.118181 1.6861 444.1800 15 26 11 3 false 67 6 0.1463 O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 0.6173 QJYNZEYHSMRWBK-NIKIMHBISA-N true QJYNZEYHSMRWBK-XCEMISLISA-N O=C(OC[C@@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 C41H32O26 940.6810 940.118181 1.6861 444.1800 15 26 11 3 false 67 6 0.1463 O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1 0.6173 QJYNZEYHSMRWBK-XCEMISLISA-N true QJYRAJSESKVEAE-PSASIEDQSA-N O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O C11H12O6 240.2110 240.063388 -0.0218 111.9000 3 4 5 0 true 17 1 0.3636 C1=CCCC=C1 1.1642 QJYRAJSESKVEAE-PSASIEDQSA-N true QKJJSXGDSZZUKI-UHFFFAOYSA-N C#CC1(O)CCCCCC1 C9H14O 138.2100 138.104465 1.7049 20.2300 1 1 0 0 true 10 1 0.7778 C1CCCCCC1 0.4650 QKJJSXGDSZZUKI-UHFFFAOYSA-N true QKPKGDDHOGIEOO-JVVVWQBKSA-N O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21 C21H22O10 434.3970 434.121297 0.0248 177.1400 7 10 3 1 false 31 4 0.3810 O=C1CC(c2ccccc2)Oc2ccc(C3CCCCO3)cc21 2.2319 QKPKGDDHOGIEOO-JVVVWQBKSA-N true QKPKGDDHOGIEOO-UQROUYFDSA-N O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(O)c21 C21H22O10 434.3970 434.121297 0.0248 177.1400 7 10 3 1 false 31 4 0.3810 O=C1CC(c2ccccc2)Oc2ccc(C3CCCCO3)cc21 2.2319 QKPKGDDHOGIEOO-UQROUYFDSA-N true QKTBSFGBXSKROA-PNSZYJFFSA-N COC(=O)[C@@H](O)[C@H]1[C@@]2(C)C[C@]3(O)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)[C@@H](OC(C)=O)C[C@@H]2[C@]13C C33H42O14 662.6850 662.257456 1.3771 205.3300 3 14 6 2 false 47 6 0.7273 O=C1CC2C(CCC3C4CC5CC(CC23)C4C5)C(c2ccoc2)O1 2.5064 QKTBSFGBXSKROA-PNSZYJFFSA-N true QKTFNIWYLYTNIS-FNORWQNLSA-N CC/C=C/CCCCCCCCCC C14H28 196.3780 196.219101 5.4834 0.0000 0 0 10 1 true 14 0 0.8571 1.2682 QKTFNIWYLYTNIS-FNORWQNLSA-N true QKWQJULHSYOWGC-UHFFFAOYSA-N OCC1=CCC1 C5H8O 84.1180 84.057515 0.6989 20.2300 1 1 1 0 true 6 1 0.6000 C1=CCC1 2.8337 QKWQJULHSYOWGC-UHFFFAOYSA-N true QKYLJWSLIGIEHD-HCXXKGGJSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](OC(=O)/C=C\c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C39H56O5 604.8720 604.412775 7.9379 86.9900 3 5 5 2 true 44 6 0.7179 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 2.8608 QKYLJWSLIGIEHD-HCXXKGGJSA-N true QKYLJWSLIGIEHD-TVJPVNLYSA-N C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)[C@H](O)C[C@H](OC(=O)/C=C/c6ccc(O)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 C39H56O5 604.8720 604.412775 7.9379 86.9900 3 5 5 2 true 44 6 0.7179 O=C(C=Cc1ccccc1)OC1CCC2C(CCC3C2CCC2C4CCCC4CCC23)C1 2.8608 QKYLJWSLIGIEHD-TVJPVNLYSA-N true QLBJXXLQVSEASQ-WCQGTBRESA-N C[C@H]1C(=O)CC[C@@]2(C)CCCC[C@]12O C12H20O2 196.2900 196.146330 2.2968 37.3000 1 2 0 0 true 14 2 0.9167 O=C1CCC2CCCCC2C1 2.1778 QLBJXXLQVSEASQ-WCQGTBRESA-N true QLENTGHNGVCZHF-INIZCTEOSA-N CCCc1occ([C@@H]2OC(=O)c3cc(O)cc(OC)c32)c(=O)c1OC C18H18O7 346.3350 346.105253 2.5749 95.2000 1 7 5 0 true 25 3 0.3333 O=C1OC(c2coccc2=O)c2ccccc21 1.3107 QLENTGHNGVCZHF-INIZCTEOSA-N true QLPVTIQQFGWSQQ-UHFFFAOYSA-N NCCC(=O)c1ccccc1N C9H12N2O 164.2080 164.094963 0.8003 69.1100 2 3 3 0 true 12 1 0.2222 c1ccccc1 0.0450 QLPVTIQQFGWSQQ-UHFFFAOYSA-N true QMAYBMKBYCGXDH-KFWWJZLASA-N CC1=C[C@@H]2[C@H](CC1)C(C)=CC[C@@H]2C(C)C C15H24 204.3570 204.187801 4.5811 0.0000 0 0 1 0 true 15 2 0.7333 C1=CC2CCC=CC2CC1 2.9812 QMAYBMKBYCGXDH-KFWWJZLASA-N true QMAYBMKBYCGXDH-QLFBSQMISA-N CC1=C[C@@H]2[C@@H](C(C)C)CC=C(C)[C@@H]2CC1 C15H24 204.3570 204.187801 4.5811 0.0000 0 0 1 0 true 15 2 0.7333 C1=CC2CCC=CC2CC1 2.9812 QMAYBMKBYCGXDH-QLFBSQMISA-N true QMEIUISJYPRNPF-ZWXFSXOLSA-N CC(C)=CCc1c([C@H](O)C2OC2(C)C)ccc2[nH]c3c(c12)C[C@@H]1CC[C@@]2(O)C(C)(C)C(=O)CC[C@]2(C)[C@@]31C C33H45NO4 519.7260 519.334859 6.2377 85.8500 3 4 4 2 true 38 6 0.6667 O=C1CCC2C(CCC3Cc4c([nH]c5ccc(CC6CO6)cc45)C32)C1 2.3513 QMEIUISJYPRNPF-ZWXFSXOLSA-N true QMKONGLSNOCOEE-ZBEGNZNMSA-N C[C@H](O)[C@H](NC(=O)c1cccc(O)c1O)C(=O)NCCCNC(=O)c1cccc(O)c1O C21H25N3O8 447.4440 447.164165 -0.0755 188.4500 8 8 9 1 false 32 2 0.2857 O=C(CNC(=O)c1ccccc1)NCCCNC(=O)c1ccccc1 -0.2745 QMKONGLSNOCOEE-ZBEGNZNMSA-N true QMLRGCQMEXZWGZ-UADCXJISSA-N C=C(C)[C@H](NC(=O)[C@@H](C)N)C(=O)C(c1ccccc1)[C@@](C=O)(C(=O)c1ccccc1N)N(C)C(=O)[C@@H]1CCCN1 C30H37N5O5 547.6560 547.279469 1.3606 164.6900 4 8 12 1 false 40 3 0.3667 O=C(NC(Cc1ccccc1)C(=O)c1ccccc1)C1CCCN1 0.0493 QMLRGCQMEXZWGZ-UADCXJISSA-N true QMMFVYPAHWMCMS-UHFFFAOYSA-N CSC C2H6S 62.1370 62.019021 0.9792 0.0000 0 1 0 0 true 3 0 1.0000 -0.5726 QMMFVYPAHWMCMS-UHFFFAOYSA-N true QMMOXUPEWRXHJS-HYXAFXHYSA-N C/C=C\CC C5H10 70.1350 70.078250 1.9725 0.0000 0 0 1 0 true 5 0 0.6000 1.5832 QMMOXUPEWRXHJS-HYXAFXHYSA-N true QMOVNMODXGSEMN-YZGWKJHDSA-N CO[C@@H]1CC(=O)C2=CCCC3(Oc4cccc5cccc(c45)O3)[C@@H]2[C@@H]1O C21H20O5 352.3860 352.131074 2.9924 64.9900 1 5 1 0 true 26 5 0.3810 O=C1CCCC2C1=CCCC21Oc2cccc3cccc(c23)O1 1.6695 QMOVNMODXGSEMN-YZGWKJHDSA-N true QMOVPXWMDLSURK-SVPJGZPSSA-N CC1(C)CC2=C(C(=O)O)[C@@H]3CCC(C)(OC3=O)[C@H]2C1 C15H20O4 264.3210 264.136159 2.5293 63.6000 1 3 1 0 true 19 4 0.7333 O=C1OC2CCC1C=C1CCCC12 1.9540 QMOVPXWMDLSURK-SVPJGZPSSA-N true QMQUDOVXPCNKHJ-UHFFFAOYSA-N CCc1c(OC)cc2c(=O)c(C)c(C)oc2c1O C14H16O4 248.2780 248.104859 2.6864 59.6700 1 4 2 0 true 18 2 0.3571 O=c1ccoc2ccccc12 0.9280 QMQUDOVXPCNKHJ-UHFFFAOYSA-N true QMTKCHXTRKKCGW-SANMLTNESA-N CCCCC[C@H](O)CCCCCCCCCCCc1cc(O)cc(O)c1Cc1c(O)c(C)cc(C(C)=O)c1O C33H50O6 542.7570 542.360739 7.9955 118.2200 5 6 19 2 false 39 2 0.6061 c1ccc(Cc2ccccc2)cc1 1.0845 QMTKCHXTRKKCGW-SANMLTNESA-N true QMUXVPRGNJLGRT-PNTWTTAKSA-N CC1(C)C=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)CC1 C30H50O 426.7290 426.386166 8.1689 20.2300 1 1 0 1 true 31 5 0.9333 C1=C2C(CCC1)CCC1C2CCC2C3CCCCC3CCC12 2.9486 QMUXVPRGNJLGRT-PNTWTTAKSA-N true QMVOBCWDKWKDII-RBUKOAKNSA-N CO[C@H]1O[C@]2(OCc3c(C)c(O)c(O)c(O)c3C2=O)c2c(O)c(O)c(O)c(C)c21 C19H18O10 406.3430 406.089997 1.7781 166.1400 6 10 1 1 false 29 4 0.3158 O=C1c2ccccc2COC12OCc1ccccc12 1.3802 QMVOBCWDKWKDII-RBUKOAKNSA-N true QMVOBCWDKWKDII-RTBURBONSA-N CO[C@@H]1O[C@]2(OCc3c(C)c(O)c(O)c(O)c3C2=O)c2c(O)c(O)c(O)c(C)c21 C19H18O10 406.3430 406.089997 1.7781 166.1400 6 10 1 1 false 29 4 0.3158 O=C1c2ccccc2COC12OCc1ccccc12 1.3802 QMVOBCWDKWKDII-RTBURBONSA-N true QMVPMAAFGQKVCJ-JTQLQIEISA-N CC(C)=CCC[C@H](C)CCO C10H20O 156.2690 156.151415 2.7513 20.2300 1 1 5 0 true 11 0 0.8000 2.5037 QMVPMAAFGQKVCJ-JTQLQIEISA-N true QNAYBMKLOCPYGJ-REOHCLBHSA-N C[C@H](N)C(=O)O C3H7NO2 89.0940 89.047678 -0.5818 63.3200 2 2 1 0 true 6 0 0.6667 0.3843 QNAYBMKLOCPYGJ-REOHCLBHSA-N true QNAYBMKLOCPYGJ-UWTATZPHSA-N C[C@@H](N)C(=O)O C3H7NO2 89.0940 89.047678 -0.5818 63.3200 2 2 1 0 true 6 0 0.6667 0.3843 QNAYBMKLOCPYGJ-UWTATZPHSA-N true QNEZMBLJZLTXBD-PIIWDFAUSA-N COC1=C(C)O[C@@H]2C[C@]1(OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4 C28H23N3O4 465.5090 465.168856 5.2554 66.6500 1 4 2 1 true 35 8 0.2500 O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1C=COC3C1 0.9569 QNEZMBLJZLTXBD-PIIWDFAUSA-N true QNFBKOHHLAWWTC-UHFFFAOYSA-N COc1cc2ccc(=O)oc2c(O)c1OC C11H10O5 222.1960 222.052823 1.5158 68.9000 1 5 2 0 true 16 2 0.1818 O=c1ccc2ccccc2o1 1.3173 QNFBKOHHLAWWTC-UHFFFAOYSA-N true QNMCWJOEQBZQHB-UHFFFAOYSA-N CCCCCCC(CO)CCCCCC C14H30O 214.3930 214.229666 4.5357 20.2300 1 1 11 0 false 15 0 1.0000 1.0780 QNMCWJOEQBZQHB-UHFFFAOYSA-N true QNQBPPQLRODXET-AIMHRHHOSA-N C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H](CO)N(C)C1=O C22H31NO4 373.4930 373.225308 3.0213 77.8400 2 4 3 0 true 27 3 0.6364 O=C1CNC(=O)C1=CC1CC=CC2CCCCC12 2.4844 QNQBPPQLRODXET-AIMHRHHOSA-N true QNQUWKMQUOYBLF-HNNXBMFYSA-N C=C[C@]1(O)CC(NCCc2ccc(O)cc2)=CC1=O C15H17NO3 259.3050 259.120843 1.2981 69.5600 3 4 5 0 true 19 2 0.2667 O=C1C=C(NCCc2ccccc2)CC1 1.3071 QNQUWKMQUOYBLF-HNNXBMFYSA-N true QNSMPSYDZDYDRH-YLZGMHSSSA-N O=C1C=C[C@@](O)(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](OC[C@]4(O)C=CC(=O)CC4)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)CC1 C26H38O15 590.5750 590.221071 -4.0482 242.1300 8 15 10 3 false 41 4 0.7692 O=C1C=CC(COC2CCC(OC3CCC(OCC4C=CC(=O)CC4)OC3)OC2)CC1 1.6581 QNSMPSYDZDYDRH-YLZGMHSSSA-N true QNWOJWLIFBMWKQ-UHFFFAOYSA-N COc1c2ccoc2cc2oc(-c3ccccc3)cc(=O)c12 C18H12O4 292.2900 292.073559 4.2148 52.5800 0 4 2 0 true 22 4 0.0556 O=c1cc(-c2ccccc2)oc2cc3occc3cc12 1.0601 QNWOJWLIFBMWKQ-UHFFFAOYSA-N true QOBALKYJPWFNLB-HGXGCHJUSA-N COC(=O)C(C)(C)[C@@H]1OC(=O)[C@H](C)[C@@]1(C)/C=C/C=C/C=C(/C)[C@@H]1[C@@H](C)C(=O)[C@@](C)(O)[C@H]1C C26H38O6 446.5840 446.266839 4.0342 89.9000 1 6 6 0 true 32 2 0.6538 O=C1CCC(C=CC=CC=CC2COC(=O)C2)C1 1.8438 QOBALKYJPWFNLB-HGXGCHJUSA-N true QOHIMWOTZMZAMK-UHFFFAOYSA-N COC1C(C)(C)C(C)C(=O)C2OC21C C11H18O3 198.2620 198.125594 1.4039 38.8300 0 3 1 0 true 14 2 0.9091 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C/C1=C/C[C@]2(C)C(=O)O[C@@H](O)[C@H](C(C)C)[C@H]2C/C=C(/C(=O)O)C2=C(CC1)[C@@H](C)CC2 C25H36O5 416.5580 416.256274 5.0141 83.8300 2 4 2 1 true 30 3 0.6800 O=C1OCCC2CC=CC3=C(CCC=CCC12)CCC3 2.2978 RCRCHROCRHFZHP-PZKIPFTCSA-N true RCUFLECOBNVNRE-SNVBAGLBSA-N COc1cc(O)c2c(=O)oc(C[C@@H](O)C(Cl)Cl)cc2c1 C13H12Cl2O5 319.1400 318.006179 2.2143 79.9000 2 5 4 0 true 20 2 0.3077 O=c1occc2ccccc12 1.2445 RCUFLECOBNVNRE-SNVBAGLBSA-N true RDBZPQHLQRBYGV-IKESMJNGSA-N C[C@@H]1C[C@H](O)[C@H]2[C@@H]1C[C@@H](C(C)(O)CO)CC[C@@]2(C)O C15H28O4 272.3850 272.198759 0.9139 80.9200 4 4 2 0 true 19 2 1.0000 C1CCC2CCCC2CC1 3.0023 RDBZPQHLQRBYGV-IKESMJNGSA-N true RDFLLVCQYHQOBU-ZOTFFYTFSA-O OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O C27H31O16+ 611.5290 611.160661 -2.1449 270.7500 11 15 7 3 false 43 5 0.4444 c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)cc1 1.6100 RDFLLVCQYHQOBU-ZOTFFYTFSA-O true RDHQFKQIGNGIED-MRVPVSSYSA-N CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C C9H17NO4 203.2380 203.115758 -1.2357 66.4300 0 4 5 0 true 14 0 0.7778 0.9823 RDHQFKQIGNGIED-MRVPVSSYSA-N true RDIKFPRVLJLMER-BQBZGAKWSA-N CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O C9H18N2O3 202.2540 202.131742 -0.0509 92.4200 3 3 5 0 true 14 0 0.7778 0.0996 RDIKFPRVLJLMER-BQBZGAKWSA-N true RDKPMGJEUBFWAE-OUIQBBCVSA-N C=C1OC(=O)C(C(=O)[C@H](C)[C@H]2[C@H](/C=C(\CO)[C@H]3O[C@@H](/C=C/C[C@@H]4CC[C@@H]([C@@H](C)OC)O4)CC[C@@H]3C)CCC[C@@H]2C)=C1O C34H50O8 586.7660 586.350569 5.7578 111.5200 2 8 11 2 false 42 4 0.7059 C=C1C=C(C(=O)CC2CCCCC2C=CC2CCCC(C=CCC3CCCO3)O2)C(=O)O1 1.7909 RDKPMGJEUBFWAE-OUIQBBCVSA-N true RDKUKASDVXOIBR-LURJTMIESA-N C[C@@H](CC(=O)O)Oc1cccc(O)c1O C10H12O5 212.2010 212.068473 1.3398 86.9900 3 4 4 0 true 15 1 0.3000 c1ccccc1 0.4929 RDKUKASDVXOIBR-LURJTMIESA-N true RDOXTESZEPMUJZ-UHFFFAOYSA-N COc1ccccc1 C7H8O 108.1400 108.057515 1.6952 9.2300 0 1 1 0 true 8 1 0.1429 c1ccccc1 -0.4979 RDOXTESZEPMUJZ-UHFFFAOYSA-N true RDQLMOWLZRRRNM-UHFFFAOYSA-N CC1=CCC(C)(C)CC1=O C9H14O 138.2100 138.104465 2.3218 17.0700 0 1 0 0 true 10 1 0.6667 O=C1C=CCCC1 2.2367 RDQLMOWLZRRRNM-UHFFFAOYSA-N true RDUAJIJVNHKTQC-UJECXLDQSA-N O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 C27H30O17 626.5200 626.148300 -2.7147 289.6600 11 17 7 3 false 44 5 0.4444 O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 1.9281 RDUAJIJVNHKTQC-UJECXLDQSA-N true RDUNXXWNAKBVER-AJHBJYRYSA-N C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(CO)C(=O)O[C@H]([C@H]21)[C@@H]3O C20H28O4 332.4400 332.198759 2.4340 66.7600 2 4 1 0 true 24 5 0.8500 C=C1CC23CC1CCC2C1CCCC2C(=O)OC(C3)C21 3.3638 RDUNXXWNAKBVER-AJHBJYRYSA-N true RDVHZYSJEHFDJW-UHFFFAOYSA-N Nc1c2ncnc-2ncn1Cc1ccccc1F C12H10FN5 243.2450 243.092024 1.5475 69.6200 1 4 2 0 true 18 3 0.0833 c1ccc(Cn2cnc3ncnc-3c2)cc1 -1.7206 RDVHZYSJEHFDJW-UHFFFAOYSA-N true RDVXMVSDKLUVEL-UHFFFAOYSA-O COc1cc(-c2[o+]c3cc(O)ccc3cc2OC2OC(C)C(O)C(O)C2O)cc(O)c1O C22H23O10+ 447.4160 447.128573 1.7126 160.3700 6 9 4 1 false 32 4 0.3182 c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 2.0137 RDVXMVSDKLUVEL-UHFFFAOYSA-O true RDXUOLZCAJWFGV-UHFFFAOYSA-N CC(=O)OC1CC2(O)CC=CC(=O)C2(C)C2CCC3(O)C(=O)OC4(C)C5CC6(C)C(COC7(OC34C6C7=O)C12)C(=O)O5 C30H34O12 586.5900 586.205027 0.2934 171.9600 2 12 1 2 false 42 8 0.7667 O=C1OC2CC3C1COC14OC5(C(CCC6C7C(=O)C=CCC7CCC61)C(=O)OC25)C3C4=O 3.4709 RDXUOLZCAJWFGV-UHFFFAOYSA-N true RECLDAGWBWVMCW-FLVHHGMVSA-N O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@@H](O)[C@@H]1O C36H36O17 740.6670 740.195250 -0.1142 286.5000 10 17 9 3 false 53 6 0.3333 O=C(C=Cc1ccccc1)OCC1CCCC(OC2CCCOC2c2ccc3oc(-c4ccccc4)cc(=O)c3c2)O1 1.7179 RECLDAGWBWVMCW-FLVHHGMVSA-N true RECUKUPTGUEGMW-UHFFFAOYSA-N Cc1ccc(C(C)C)cc1O C10H14O 150.2210 150.104465 2.8240 20.2300 1 1 1 0 true 11 1 0.4000 c1ccccc1 0.2653 RECUKUPTGUEGMW-UHFFFAOYSA-N true REDMIYQFNIRTDF-AKZXAPPFSA-N CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=C[C@@H]4CC5C(C)(C)OC(C/C=C(\C)C(=O)O)(C4=O)[C@@]15O3)OC(C)(CCC=C(C)C)C=C2 C40H46O9 670.7990 670.314183 7.4590 125.4300 1 8 9 2 true 49 7 0.5000 O=C1C2=CC3CC4COC(C3=O)C24Oc2cc3c(cc21)C=CCO3 3.3453 REDMIYQFNIRTDF-AKZXAPPFSA-N true REFJWTPEDVJJIY-UHFFFAOYSA-N O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 C15H10O7 302.2380 302.042653 1.9880 131.3600 5 7 1 0 true 22 3 0.0000 O=c1cc(-c2ccccc2)oc2ccccc12 1.7008 REFJWTPEDVJJIY-UHFFFAOYSA-N true REGMTKDMXZIUJP-FOBOPAEZSA-N C/C=C(\C)C(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](C(O)C(=O)OC)[C@]1(C)CO[C@]23O C32H40O10 584.6620 584.262147 3.7735 141.7300 2 10 5 1 false 42 7 0.6562 O=C1CC2=C3CC4CC5COC4C(C5)C3CCC2C(c2ccoc2)O1 2.9076 REGMTKDMXZIUJP-FOBOPAEZSA-N true REHSNQDRMFVVHM-XNXNWCFHSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2ccccc2)C(=O)O[C@@H](C)[C@@H]1OC(=O)[C@@H](C)CC C27H39NO7 489.6090 489.272653 4.2065 108.0000 1 7 10 0 true 35 2 0.6296 O=C1CCCOC(=O)C(NC(=O)c2ccccc2)CO1 1.0484 REHSNQDRMFVVHM-XNXNWCFHSA-N true REHZVRNVHQFBAF-YYMOATHLSA-N COc1cc([C@H](CO)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O C16H24O9 360.3590 360.142032 -1.7068 149.0700 6 9 7 1 false 25 2 0.6250 c1ccc(CCOC2CCCCO2)cc1 1.7303 REHZVRNVHQFBAF-YYMOATHLSA-N true REMAFSUYXZQVFM-ZTTMTSROSA-N CC(C)(O)[C@@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(CO)CCC[C@@]3(C)[C@@H]2CC1 C20H32O4 336.4720 336.230060 2.6026 77.7600 3 4 2 0 true 24 3 0.8500 O=C1CC2CCCCC2C2CCCC=C12 2.5713 REMAFSUYXZQVFM-ZTTMTSROSA-N true RETJLKUBHXTIGH-FZFRBNDOSA-N COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC C23H24O11 476.4340 476.131862 0.3615 168.2800 5 11 6 1 false 34 4 0.3478 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 1.7165 RETJLKUBHXTIGH-FZFRBNDOSA-N true RFDBHXZIAAGRBJ-UHFFFAOYSA-N C=CCC1C(C)=C(Sc2ccccc2)CS1(=O)=O C14H16O2S2 280.4140 280.059172 3.4258 34.1400 0 3 4 0 true 18 2 0.2857 O=S1(=O)CC=C(Sc2ccccc2)C1 -0.3530 RFDBHXZIAAGRBJ-UHFFFAOYSA-N true RFFYIBOJHUSIGD-PHDUQKSESA-N 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196.058303 -3.4931 138.4500 6 6 5 1 true 13 0 0.8333 1.6342 RGHNJXZEOKUKBD-MGCNEYSASA-N true RGHNJXZEOKUKBD-SQOUGZDYSA-N O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO C6H12O7 196.1550 196.058303 -3.4931 138.4500 6 6 5 1 true 13 0 0.8333 1.6342 RGHNJXZEOKUKBD-SQOUGZDYSA-N true RGJAJCOCOZWPNI-FGTUNZIJSA-N Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 C45H38O19 882.7800 882.200729 4.1495 351.3700 16 19 5 3 false 64 9 0.2000 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 1.4381 RGJAJCOCOZWPNI-FGTUNZIJSA-N true RGOVYLWUIBMPGK-UHFFFAOYSA-N CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1 C17H27NO3 293.4070 293.199094 3.7676 58.5600 2 3 10 0 true 21 1 0.5882 c1ccccc1 -0.0703 RGOVYLWUIBMPGK-UHFFFAOYSA-N true RGRKFKRAFZJQMS-OOHFSOINSA-N CC/C=C\CC(O)C(O)C/C=C\CCCCCCCC(=O)O C18H32O4 312.4500 312.230060 3.8261 77.7600 3 3 14 0 false 22 0 0.7222 1.4904 RGRKFKRAFZJQMS-OOHFSOINSA-N true RGRXZGKXEJHPQQ-UHFFFAOYSA-N CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O C19H28O3 304.4300 304.203845 4.9319 57.5300 2 3 9 0 true 22 1 0.5263 c1ccccc1 1.8507 RGRXZGKXEJHPQQ-UHFFFAOYSA-N true RGUUYFLCINGWMZ-UHFFFAOYSA-N COc1cc(O)c2c(c1)C(=O)c1cc(C)ncc1C2=O C15H11NO4 269.2560 269.068808 1.8796 76.4900 1 5 1 0 true 20 3 0.1333 O=C1c2ccccc2C(=O)c2cnccc21 0.8367 RGUUYFLCINGWMZ-UHFFFAOYSA-N true RGZHEOWNTDJLAQ-UHFFFAOYSA-N O=Cc1cc(O)c(O)c(O)c1 C7H6O4 154.1210 154.026609 0.6159 77.7600 3 4 1 0 true 11 1 0.0000 c1ccccc1 1.2056 RGZHEOWNTDJLAQ-UHFFFAOYSA-N true RHBKNRVHUONUJZ-GCVWEONUSA-N CC(/C=C/C(=O)O)[C@H]1O[C@@H](CC(=O)c2ccc(N)cc2)[C@H](C)C[C@H]1C C20H27NO4 345.4390 345.194008 3.5482 89.6200 2 4 6 0 true 25 2 0.5000 O=C(CC1CCCCO1)c1ccccc1 1.4014 RHBKNRVHUONUJZ-GCVWEONUSA-N true RHKKZBWRNHGJEZ-ARQDHWQXSA-N O=P(O)(O)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O C6H13O9P 260.1350 260.029719 -3.1028 156.9100 6 7 4 1 false 16 1 1.0000 C1CCOC1 2.1695 RHKKZBWRNHGJEZ-ARQDHWQXSA-N true RHLVCLIPMVJYKS-UHFFFAOYSA-N CCCCCC(=O)CC C8H16O 128.2150 128.120115 2.5458 17.0700 0 1 5 0 true 9 0 0.8750 1.0245 RHLVCLIPMVJYKS-UHFFFAOYSA-N true RHMXXJGYXNZAPX-UHFFFAOYSA-N Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O C15H10O5 270.2400 270.052823 1.8872 94.8300 3 5 0 0 true 20 3 0.0667 O=C1c2ccccc2C(=O)c2ccccc21 1.1945 RHMXXJGYXNZAPX-UHFFFAOYSA-N true RHQWPOWVHVFJPZ-UHFFFAOYSA-N COc1ccc(-c2oc(=O)c(-c3ccc(O)cc3)cc2O)cc1 C18H14O5 310.3050 310.084124 3.3936 79.9000 2 5 3 0 true 23 3 0.0556 O=c1oc(-c2ccccc2)ccc1-c1ccccc1 0.4053 RHQWPOWVHVFJPZ-UHFFFAOYSA-N true RHSUJRQZTQNSLL-UHFFFAOYSA-N CNC(=O)Oc1cccc2c1OC(C)(C)C2O C12H15NO4 237.2550 237.100108 1.6092 67.7900 2 4 1 0 true 17 2 0.4167 c1ccc2c(c1)CCO2 1.2223 RHSUJRQZTQNSLL-UHFFFAOYSA-N true RHVWQVSLVMXMBR-XVNBXDOJSA-N CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O C18H28O3 292.4190 292.203845 4.8175 54.3700 1 2 11 0 false 21 1 0.6667 O=C1C=CCC1 1.5935 RHVWQVSLVMXMBR-XVNBXDOJSA-N true RHZIPSSDEQVWHI-UHFFFAOYSA-N CC(C)CC(=O)CC1(C)CCCc2ccoc21 C15H22O2 234.3390 234.161980 3.8789 30.2100 0 2 4 0 true 17 2 0.6667 c1cc2c(o1)CCCC2 1.9446 RHZIPSSDEQVWHI-UHFFFAOYSA-N true RIERSGULWXEJKL-UHFFFAOYSA-N Cc1c(O)cccc1C(=O)O C8H8O3 152.1490 152.047344 1.3988 57.5300 2 2 1 0 true 11 1 0.1250 c1ccccc1 0.1088 RIERSGULWXEJKL-UHFFFAOYSA-N true RIGGEAZDTKMXSI-MEBVTJQTSA-N CC/C=C\C/C=C\C=C\[C@@H](O)CCCCCCCC(=O)O C18H30O3 294.4350 294.219495 4.6313 57.5300 2 2 13 0 false 21 0 0.6111 1.9372 RIGGEAZDTKMXSI-MEBVTJQTSA-N true RIGYMJVFEJNCKD-UHFFFAOYSA-N COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC C20H20O8 388.3720 388.115818 3.2086 96.5900 1 8 6 0 true 28 3 0.2500 O=c1cc(-c2ccccc2)oc2ccccc12 1.0298 RIGYMJVFEJNCKD-UHFFFAOYSA-N true RIJDLOIIODLITF-UHFFFAOYSA-N CCCCCCCCCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCC(=O)OC C35H66O4 550.9090 550.496111 11.2015 52.6000 0 4 31 2 false 39 0 0.8857 0.3937 RIJDLOIIODLITF-UHFFFAOYSA-N true RIKWDZWVHUIUAM-KICRZJJPSA-N CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C=O C15H20O3 248.3220 248.141244 2.3642 54.3700 1 3 3 0 true 18 1 0.4667 O=C1C=CCCC1 3.0431 RIKWDZWVHUIUAM-KICRZJJPSA-N true RIMDDIPKIZTBHU-RKVUEAFISA-N COCC=C1CN2[C@H]3C[C@@H]1[C@@H]1COC4=Nc5c(OC)cc(OC)c(OC)c5[C@@]43C[C@@H]12 C23H28N2O5 412.4860 412.199822 2.6894 61.7500 0 7 5 0 true 30 7 0.6087 C=C1CN2C3CC45C(=Nc6ccccc64)OCC3C1CC25 2.3172 RIMDDIPKIZTBHU-RKVUEAFISA-N true RINCXYDBBGOEEQ-UHFFFAOYSA-N O=C1CCC(=O)O1 C4H4O3 100.0730 100.016044 -0.1500 43.3700 0 3 0 0 true 7 1 0.5000 O=C1CCC(=O)O1 1.0517 RINCXYDBBGOEEQ-UHFFFAOYSA-N true RIUPLDUFZCXCHM-UHFFFAOYSA-N O=c1oc2cc(O)ccc2c2ccc(O)cc12 C13H8O4 228.2030 228.042259 2.3574 70.6700 2 4 0 0 true 17 3 0.0000 O=c1oc2ccccc2c2ccccc12 0.6666 RIUPLDUFZCXCHM-UHFFFAOYSA-N true RIVVNGIVVYEIRS-UHFFFAOYSA-N CCCc1cc(O)cc(O)c1C(=O)O C10H12O4 196.2020 196.073559 1.7485 77.7600 3 3 3 0 true 14 1 0.3000 c1ccccc1 1.4233 RIVVNGIVVYEIRS-UHFFFAOYSA-N true RIZAHVBYKWUPHQ-LHPJORPLSA-N CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]32C(=O)CCC(=O)C1=O C32H36N2O5 528.6490 528.262422 4.2646 108.6300 2 5 2 1 true 39 6 0.5000 O=C1C=CCCC=CC2C3OC3CC3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC1=O 2.4231 RIZAHVBYKWUPHQ-LHPJORPLSA-N true RJANATGWWPNKAL-UHFFFAOYSA-N COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1CC=C(C)C C21H20O6 368.3850 368.125988 4.0941 100.1300 3 6 4 0 true 27 3 0.1905 O=c1cc(-c2ccccc2)oc2ccccc12 1.9453 RJANATGWWPNKAL-UHFFFAOYSA-N true RJCZWPLQZOVKMY-UHFFFAOYSA-N COC(=O)c1cc(O)cc2c1-c1nc(C)ccc1CO2 C15H13NO4 271.2720 271.084458 2.4416 68.6500 1 5 1 0 true 20 3 0.2000 c1cnc2c(c1)COc1ccccc1-2 0.4562 RJCZWPLQZOVKMY-UHFFFAOYSA-N true RJFFPCHJOFXZQD-YTSXHMEESA-N Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2 C45H38O20 898.7790 898.195644 3.8551 371.6000 17 20 5 3 false 65 9 0.2000 c1ccc(C2CC(c3cccc4c3OC(c3ccccc3)CC4c3cccc4c3OC(c3ccccc3)CC4)c3ccccc3O2)cc1 1.4159 RJFFPCHJOFXZQD-YTSXHMEESA-N true RJIIQBYZGJSODH-QWRGUYRKSA-N O=C([O-])C1=CC(=CC=[N+]2CCC[C@H]2C(=O)O)C[C@@H](C(=O)O)N1 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Cc1c2oc3c(C)ccc(C(=O)N[C@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]2C)c(N)c1=O C62H86N12O16 1255.4380 1254.628475 0.7256 359.9800 5 18 8 2 false 90 7 0.6129 O=C1CNC(=O)C2CCCN2C(=O)CNC(=O)C(NC(=O)c2cc(=O)cc3oc4cccc(C(=O)NC5COC(=O)CNC(=O)CNC(=O)C6CCCN6C(=O)CNC5=O)c4nc2-3)COC(=O)CN1 0.3293 RJURFGZVJUQBHK-LHPDUQFZSA-N true RJWJHRPNHPHBRN-FKVJWERZSA-N OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12 C15H22O9 346.3320 346.126382 -2.8015 149.0700 6 9 4 1 false 24 3 0.7333 C1=CC2C(C=COC2OC2CCCCO2)C1 3.1544 RJWJHRPNHPHBRN-FKVJWERZSA-N true RJZVWDTYEWCUAR-JOCHJYFZSA-N CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C C23H48NO7P 481.6110 481.316840 4.1895 105.1200 1 7 22 0 false 32 0 0.9565 0.6946 RJZVWDTYEWCUAR-JOCHJYFZSA-N true RKNMPQSLAZUFIT-IGPSIJAESA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@@H]3/C(C=O)=C\C[C@@H]12 C25H34O2 366.5450 366.255880 5.8579 34.1400 0 2 4 1 true 27 3 0.6000 O=C1C=CC2CC3CCCC3CC=CC12 3.0273 RKNMPQSLAZUFIT-IGPSIJAESA-N true RKNMPQSLAZUFIT-ZDZUEPJSSA-N CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12 C25H34O2 366.5450 366.255880 5.8579 34.1400 0 2 4 1 true 27 3 0.6000 O=C1C=CC2CC3CCCC3CC=CC12 3.0273 RKNMPQSLAZUFIT-ZDZUEPJSSA-N true RKUDRJTZBDEGNP-YIXXDRMTSA-N O=C(Oc1cc(O)cc2c1C[C@@H](OC(=O)c1cc(O)c(O)c(O)c1)[C@@H](c1cc(O)c(O)c(O)c1)O2)c1cc(O)c(O)c(O)c1 C29H22O15 610.4800 610.095870 2.8636 264.1300 10 15 5 3 false 44 5 0.1034 O=C(Oc1cccc2c1CC(OC(=O)c1ccccc1)C(c1ccccc1)O2)c1ccccc1 1.2260 RKUDRJTZBDEGNP-YIXXDRMTSA-N true RKUNBYITZUJHSG-JJXSEGSLSA-N CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@H](CO)c1ccccc1)C2 C17H23NO3 289.3750 289.167794 1.9309 49.7700 1 4 4 0 true 21 3 0.5882 O=C(Cc1ccccc1)OC1CC2CCC(C1)N2 0.7940 RKUNBYITZUJHSG-JJXSEGSLSA-N true RKWHWFONKJEUEF-WVXKDWSHSA-O 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SBEOEJNITMVWLK-SRNSNEOXSA-N true SBHXYTNGIZCORC-ZDUSSCGKSA-N O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 C15H12O6 288.2550 288.063388 2.2155 107.2200 4 6 1 0 true 21 3 0.1333 O=C1CC(c2ccccc2)Oc2ccccc21 1.8843 SBHXYTNGIZCORC-ZDUSSCGKSA-N true SBLZVJIHPWRSQQ-HNAYVOBHSA-N COc1cc([C@H]2Oc3c(OC)cc(CCCO)cc3[C@@H]2CO)ccc1O C20H24O6 360.4060 360.157288 2.5439 88.3800 3 6 7 0 true 26 3 0.4000 c1ccc(C2Cc3ccccc3O2)cc1 1.7170 SBLZVJIHPWRSQQ-HNAYVOBHSA-N true SBMXTMAIKRQSQE-UHFFFAOYSA-N COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54 C30H24O9 528.5130 528.142032 4.2596 128.5900 2 9 5 1 true 39 6 0.2333 O=c1ccc2c3ccc(=O)c4ccc5c(c6c(ccc1c26)C=CC5)c43 1.2544 SBMXTMAIKRQSQE-UHFFFAOYSA-N true SBQZBOCQYMVLTC-UHFFFAOYSA-N O=C(O)C(CO)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] C9H9N3O7 271.1850 271.044050 0.3604 155.8400 3 7 6 0 false 19 1 0.2222 c1ccccc1 -0.9826 SBQZBOCQYMVLTC-UHFFFAOYSA-N true SBUJHOSQTJFQJX-NOAMYHISSA-N NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O C18H36N4O11 484.5030 484.238058 -7.2914 282.6100 11 15 6 2 false 33 3 1.0000 C1CCC(OC2CCCC(OC3CCCCO3)C2)OC1 1.5568 SBUJHOSQTJFQJX-NOAMYHISSA-N true SBUNCVPZQXOWKJ-WDZSVEBTSA-N COC(=O)/C(=C/[C@@H]1[C@@H](C(C)C)CC[C@@](O)(CCl)[C@H]1C(=O)O)CO C16H25ClO6 348.8230 348.133966 1.4310 104.0600 3 5 6 0 true 23 1 0.7500 C1CCCCC1 1.7639 SBUNCVPZQXOWKJ-WDZSVEBTSA-N true SBVHATZBEAFAKD-UHFFFAOYSA-N Cc1cc(O)c2c(=O)c3c(O)cccc3oc(=O)c2c1 C15H10O5 270.2400 270.052823 2.0260 87.7400 2 5 0 0 true 20 3 0.0667 O=c1oc2ccccc2c(=O)c2ccccc12 1.1151 SBVHATZBEAFAKD-UHFFFAOYSA-N true SBZWTSHAFILOTE-SOUVJXGZSA-N Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O C15H14O7 306.2700 306.073953 1.0370 130.6100 6 7 1 1 true 22 3 0.2000 c1ccc(C2CCc3ccccc3O2)cc1 2.3536 SBZWTSHAFILOTE-SOUVJXGZSA-N true SCCDQYPEOIRVGX-UHFFFAOYSA-N C=CCc1ccc(OC(C)=O)c(OC)c1 C12H14O3 206.2410 206.094294 2.3490 35.5300 0 3 4 0 true 15 1 0.2500 c1ccccc1 0.6302 SCCDQYPEOIRVGX-UHFFFAOYSA-N true SCFJYQRJWMNDSZ-YTXTXJHMSA-N CCC/C=C/C=C/C(CC(=O)O)CC(=O)O C12H18O4 226.2720 226.120509 2.4645 74.6000 2 2 8 0 true 16 0 0.5000 1.7165 SCFJYQRJWMNDSZ-YTXTXJHMSA-N true SCIGYBYAZUFDLA-LUVHZPKESA-N O=C(/C=C/c1ccccc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 C24H28O11 492.4770 492.163162 -1.3260 167.6700 5 11 7 1 false 35 5 0.5417 O=C(C=Cc1ccccc1)OCC12OC1CC1C=COC(OC3CCCCO3)C12 2.4267 SCIGYBYAZUFDLA-LUVHZPKESA-N true SCJZQKFFYIGMCI-SHTIJGAHSA-N CC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C C15H21NO4 279.3360 279.147058 0.9139 75.6300 2 4 3 0 true 20 3 0.7333 O=C1CC2OC(=O)C2(CC2C=CCCC2)N1 2.7616 SCJZQKFFYIGMCI-SHTIJGAHSA-N true SCMBTGLLYCNHPV-VKGIDZTJSA-N COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O C29H34O17 654.5740 654.179600 -1.3755 267.6600 9 17 8 3 false 46 5 0.4828 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 1.9670 SCMBTGLLYCNHPV-VKGIDZTJSA-N true SCPUIZTZSZKTIJ-SLUGVUFSSA-N C=C1[C@H](C[C@]2(O)C(=O)Nc3ccccc32)CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]12C C28H39NO3 437.6240 437.292994 5.7125 69.5600 3 3 5 1 true 32 4 0.6071 C=C1C(CC2C(=O)Nc3ccccc32)CCC2CCCCC12 2.2882 SCPUIZTZSZKTIJ-SLUGVUFSSA-N true SCPUIZTZSZKTIJ-VNXRGULWSA-N C=C1[C@H](C[C@@]2(O)C(=O)Nc3ccccc32)CC[C@H]2[C@](C)(CCC=C(C)C)[C@@H](O)CC[C@]12C C28H39NO3 437.6240 437.292994 5.7125 69.5600 3 3 5 1 true 32 4 0.6071 C=C1C(CC2C(=O)Nc3ccccc32)CCC2CCCCC12 2.2882 SCPUIZTZSZKTIJ-VNXRGULWSA-N true SCVGKUUIKGANLF-UXYXKIOTSA-N Cc1cc(O)c2c3c1C1=C(C(=O)C3(O)COC2=O)C23COC(=O)c4c(O)cc(C)c(c42)C(=O)[C@H]1[C@H]3O C26H18O10 490.4200 490.089997 0.7043 167.6600 4 10 0 0 false 36 7 0.3077 O=C1OCC2C(=O)C3=C(c4cccc1c42)C1CC32COC(=O)c3cccc(c32)C1=O 1.2733 SCVGKUUIKGANLF-UXYXKIOTSA-N true SCWAWKQTWBYXGS-DYRSSKMQSA-N COC(=O)[C@@H](OC(C)=O)[C@H]1[C@]2(C)C[C@]3(O)[C@H]([C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@]2(O)[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]2[C@]13C C33H42O13 646.6860 646.262541 2.4063 185.1000 2 13 6 2 false 46 6 0.7273 O=C1CC2C(CCC3C4CC5CC(CC23)C4C5)C(c2ccoc2)O1 2.4951 SCWAWKQTWBYXGS-DYRSSKMQSA-N true SCZVLDHREVKTSH-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O C16H12O6 300.2660 300.063388 2.5854 100.1300 3 6 2 0 true 22 3 0.0625 O=c1cc(-c2ccccc2)oc2ccccc12 1.3668 SCZVLDHREVKTSH-UHFFFAOYSA-N true SDEUJZQQWGXEEM-UHFFFAOYSA-N COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O C22H26O6 386.4440 386.172939 3.0846 85.2200 2 6 6 0 true 28 3 0.4091 O=C1CC(c2ccccc2)Oc2ccccc21 1.7173 SDEUJZQQWGXEEM-UHFFFAOYSA-N true SDKNSMCWHHTGRG-KCXTWHPGSA-N CC(=O)O[C@H]1CC[C@]2(C)[C@H]3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@H]2C1(C)C C27H33NO5 451.5630 451.235873 5.1796 78.6300 0 6 2 1 true 33 5 0.5926 O=c1oc(-c2cccnc2)cc2c1CC1C(CCC3CCCCC31)O2 1.9357 SDKNSMCWHHTGRG-KCXTWHPGSA-N true SDKXGAICTNHFCN-DCJAWTJCSA-N C/C=C/c1cc2c(c(=O)o1)C(=O)[C@@H](O)[C@H](C)O2 C12H12O5 236.2230 236.068473 0.9974 76.7400 1 5 1 0 true 17 2 0.3333 O=C1CCOc2ccoc(=O)c21 2.1563 SDKXGAICTNHFCN-DCJAWTJCSA-N true SDUUWTNLMDCMFD-ZOPCHVBZSA-N C=C(C)CCOc1ccc(C[C@@H]2NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)C(Cc3ccccc3)OC(=O)[C@H](C)N(C)C2=O)cc1 C42H57N5O8 759.9450 759.420714 3.4427 154.6600 2 8 10 1 false 55 4 0.5238 O=C1CNC(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)CN1 1.0802 SDUUWTNLMDCMFD-ZOPCHVBZSA-N true SDZPYNMXGUHFMZ-TZIWHRDSSA-N O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1)c1cc(O)c(O)c(O)c1 C22H18O9 426.3770 426.095082 2.8220 156.9100 6 9 3 1 false 31 4 0.1364 O=C(OC1Cc2ccccc2OC1c1ccccc1)c1ccccc1 1.7328 SDZPYNMXGUHFMZ-TZIWHRDSSA-N true SDZRWUKZFQQKKV-VPKLLCIOSA-N C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)C23[C@H](OC(C)=O)/C=C\[C@@](C)(O)C(=O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O C30H37NO6 507.6270 507.262088 2.9171 112.9300 3 6 3 1 true 37 4 0.5000 C=C1CC2C=CCCC(=O)CC=CCC23C(=O)NC(Cc2ccccc2)C3C1 2.9138 SDZRWUKZFQQKKV-VPKLLCIOSA-N true SEBFKMXJBCUCAI-HKTJVKLFSA-N COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O C25H22O10 482.4410 482.121297 2.3627 155.1400 5 10 4 0 false 35 5 0.2400 O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21 1.9613 SEBFKMXJBCUCAI-HKTJVKLFSA-N true SEBRJTCSPHILIQ-UHFFFAOYSA-N COc1c(C)c(O)cc2c1C(=O)OC2 C10H10O4 194.1860 194.057909 1.3796 55.7600 1 4 1 0 true 14 2 0.3000 O=C1OCc2ccccc21 1.7910 SEBRJTCSPHILIQ-UHFFFAOYSA-N true SEJHGGVKMSZDDH-MDRUZBMKSA-N CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](O)CCC[C@@H](C)CC=C[C@H]3[C@@H]1O C29H37NO5 479.6170 479.267173 3.6362 95.8600 3 5 2 0 true 35 4 0.5172 O=C1C=CCCCCCCC=CC2CC=CC3C(Cc4ccccc4)NC(=O)C23O1 2.4036 SEJHGGVKMSZDDH-MDRUZBMKSA-N true SEOVTRFCIGRIMH-UHFFFAOYSA-N O=C(O)Cc1c[nH]c2ccccc12 C10H9NO2 175.1870 175.063329 1.7950 53.0900 2 1 2 0 true 13 2 0.1000 c1ccc2[nH]ccc2c1 -0.1052 SEOVTRFCIGRIMH-UHFFFAOYSA-N true SERHXTVXHNVDKA-BYPYZUCNSA-N CC1(C)COC(=O)[C@@H]1O C6H10O3 130.1430 130.062994 -0.0697 46.5300 1 3 0 0 true 9 1 0.8333 O=C1CCCO1 2.3748 SERHXTVXHNVDKA-BYPYZUCNSA-N true SERHXTVXHNVDKA-SCSAIBSYSA-N CC1(C)COC(=O)[C@H]1O C6H10O3 130.1430 130.062994 -0.0697 46.5300 1 3 0 0 true 9 1 0.8333 O=C1CCCO1 2.3748 SERHXTVXHNVDKA-SCSAIBSYSA-N true SFAHCAMKUIRNCU-DMEHNAEFSA-N O=C1Nc2ccccc2O[C@@H]1C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C14H17NO7 311.2900 311.100502 -1.7715 128.4800 5 7 2 0 true 22 3 0.5000 O=C1Nc2ccccc2OC1C1CCCCO1 1.4989 SFAHCAMKUIRNCU-DMEHNAEFSA-N true SFCGEIHSBRXLDW-YWCGQCRUSA-N CO[C@]12C=C3C=CC(=O)[C@@H](C)[C@@]3(C)C[C@@]1(O)[C@H](C)CO2 C16H22O4 278.3480 278.151809 1.8379 55.7600 1 4 1 0 true 20 3 0.6875 O=C1C=CC2=CC3OCCC3CC2C1 2.9636 SFCGEIHSBRXLDW-YWCGQCRUSA-N true SFGDEUSMQMGAFH-MJPABCAUSA-N C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O C20H28O5 348.4390 348.193674 2.9315 94.8300 3 3 2 0 true 25 4 0.8000 C=C1CC23CC1CCC2C1CCCCC1C3 3.0555 SFGDEUSMQMGAFH-MJPABCAUSA-N true SFIHQZFZMWZOJV-HZJYTTRNSA-N CCCCC/C=C\C/C=C\CCCCCCCC(N)=O C18H33NO 279.4680 279.256215 5.2852 43.0900 1 1 14 1 false 20 0 0.7222 0.8880 SFIHQZFZMWZOJV-HZJYTTRNSA-N true SFLSHLFXELFNJZ-QMMMGPOBSA-N NC[C@H](O)c1ccc(O)c(O)c1 C8H11NO3 169.1800 169.073893 0.0899 86.7100 4 4 2 0 true 12 1 0.2500 c1ccccc1 1.1937 SFLSHLFXELFNJZ-QMMMGPOBSA-N true SFLVCICJLIKJKU-QKYBYQKWSA-N COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O C22H26O12 482.4380 482.142426 -0.3493 184.6000 6 12 8 2 false 34 3 0.4091 O=C(OCc1ccc(OC2CCCCO2)cc1)c1ccccc1 1.2775 SFLVCICJLIKJKU-QKYBYQKWSA-N true SFMLADLAAJYZPX-USZNOCQGSA-N CCCCCC1=C(CO)[C@@H](O)[C@H](OC(=O)O)[C@@H](O)[C@H]1O C13H22O7 290.3120 290.136553 0.0151 127.4500 5 6 6 0 true 20 1 0.7692 C1=CCCCC1 1.7566 SFMLADLAAJYZPX-USZNOCQGSA-N true SFUCGABQOMYVJW-MRVPVSSYSA-N C[C@@H](O)CCc1ccc(O)cc1 C10H14O2 166.2200 166.099380 1.7056 40.4600 2 2 3 0 true 12 1 0.4000 c1ccccc1 1.0228 SFUCGABQOMYVJW-MRVPVSSYSA-N true 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131.1750 131.094629 0.5901 63.3200 2 2 5 0 true 9 0 0.8333 0.9946 SLXKOJJOQWFEFD-UHFFFAOYSA-N true SMAYKAYOLWQTJO-ZBSFGRPXSA-N COC(=O)C[C@H]1[C@@]2(C)CC(=O)[C@]1(C)[C@H]1CC[C@]3(C)C(=C1C=C[C@H]2OC(C)=O)CC(=O)O[C@H]3c1ccoc1 C29H34O8 510.5830 510.225368 4.6467 109.1100 0 8 4 1 true 37 5 0.5862 O=C1CC2=C3C=CCC4CC(=O)C(C4)C3CCC2C(c2ccoc2)O1 2.9682 SMAYKAYOLWQTJO-ZBSFGRPXSA-N true SMQUZDBALVYZAC-UHFFFAOYSA-N O=Cc1ccccc1O C7H6O2 122.1230 122.036779 1.2047 37.3000 1 2 1 0 true 9 1 0.0000 c1ccccc1 0.5263 SMQUZDBALVYZAC-UHFFFAOYSA-N true SMTOUPGUZZJDSZ-RXMQYKEDSA-N COc1c(Cl)c(O)cc2c1C(=O)O[C@H](C)C2 C11H11ClO4 242.6580 242.034587 2.1556 55.7600 1 4 1 0 true 16 2 0.3636 O=C1OCCc2ccccc21 1.4651 SMTOUPGUZZJDSZ-RXMQYKEDSA-N true SMUMBCREXHTKFN-VZOUQOBNSA-N C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C19H28O10 416.4230 416.168247 -2.1451 158.3000 6 10 6 1 false 29 3 0.6842 c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1 1.4884 SMUMBCREXHTKFN-VZOUQOBNSA-N true SMWDFEZZVXVKRB-UHFFFAOYSA-N c1ccc2ncccc2c1 C9H7N 129.1620 129.057849 2.2348 12.8900 0 1 0 0 true 10 2 0.0000 c1ccc2ncccc2c1 -1.1442 SMWDFEZZVXVKRB-UHFFFAOYSA-N true SNBGJGNOQURXCI-UHFFFAOYSA-N COc1cc(O)cc2c1C(=O)c1c(O)cc(CO)cc1C2=O C16H12O6 300.2660 300.063388 1.3741 104.0600 3 6 2 0 true 22 3 0.1250 O=C1c2ccccc2C(=O)c2ccccc21 1.7022 SNBGJGNOQURXCI-UHFFFAOYSA-N true SNDPXSYFESPGGJ-BYPYZUCNSA-N CCC[C@H](N)C(=O)O C5H11NO2 117.1480 117.078979 0.1984 63.3200 2 2 3 0 true 8 0 0.8000 1.1584 SNDPXSYFESPGGJ-BYPYZUCNSA-N true SNIIQTSBSNAYGY-UHFFFAOYSA-N COC1=CC(=O)c2c(cc(OC)c(C(C)OC(C)=O)c2O)C1=O C16H16O7 320.2970 320.089603 1.9342 99.1300 1 7 4 0 true 23 2 0.3125 O=C1C=CC(=O)c2ccccc21 1.8013 SNIIQTSBSNAYGY-UHFFFAOYSA-N true SNMGCHVOXFNCCF-UHFFFAOYSA-N OC1C=CC(O)C23OC12C(O)C=CC31Oc2cccc3cccc(c23)O1 C20H16O6 352.3420 352.094688 1.0374 91.6800 3 6 0 0 true 26 6 0.3000 C1=CCC23OC2(C1)CC=CC31Oc2cccc3cccc(c23)O1 1.4774 SNMGCHVOXFNCCF-UHFFFAOYSA-N true SNRUBQQJIBEYMU-UHFFFAOYSA-N CCCCCCCCCCCC C12H26 170.3400 170.203451 4.9272 0.0000 0 0 9 0 true 12 0 1.0000 0.2036 SNRUBQQJIBEYMU-UHFFFAOYSA-N true SNWHIFFDXXXGBE-GKCNSDJDSA-N C=C(C)[C@H]1OC2CC[C@@]3(C)C(CC[C@]4(OC)O[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8ccc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O C38H47NO7 629.7940 629.335253 5.5940 105.7000 3 7 2 2 true 46 10 0.6842 C=C1Cc2ccc3[nH]c4c5c3c2C2C(COC5OC3CCC5C(CCC6OCCC7OC675)C43)CC12 2.2310 SNWHIFFDXXXGBE-GKCNSDJDSA-N true SNYHQBOFQSOLPL-RTXFEEFZSA-N C[C@@H]1CCCCCCC(=O)C[C@H](SC[C@@H](O)C(=O)O)C(=O)O1 C15H24O6S 332.4180 332.129359 1.7788 100.9000 2 6 4 0 true 22 1 0.8000 O=C1CCCCCCCOC(=O)CC1 1.2518 SNYHQBOFQSOLPL-RTXFEEFZSA-N true SNZSZUZAZMJWIW-HODQNMRISA-N C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1 C19H24O6 348.3950 348.157288 1.6677 82.0600 1 6 3 0 true 25 4 0.6842 O=C1C2=C(OC3CCCC3C2)C2CC1CO2 2.4186 SNZSZUZAZMJWIW-HODQNMRISA-N true SOHAVULMGIITDH-WNYKETQYSA-N C=CC(C)(C)[C@]12C=C(OC)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12 C24H25N5O4 447.4950 447.190654 2.4383 99.7900 2 6 5 0 true 33 5 0.2917 O=C1NC23Nc4ccccc4C2C=CC(=O)N3C1=Cc1cnc[nH]1 1.3972 SOHAVULMGIITDH-WNYKETQYSA-N true SOPONZDWEJCIPZ-VMCMIOBHSA-N C=C(C)[C@]1(O)CC[C@@]2(C)[C@H](O)[C@@H](O)C[C@H](C)[C@@H]2C1 C15H26O3 254.3700 254.188195 1.8616 60.6900 3 3 1 0 true 18 2 0.8667 C1CCC2CCCCC2C1 2.9126 SOPONZDWEJCIPZ-VMCMIOBHSA-N true SOSLMHZOJATCCP-AEIZVZFYSA-N C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O C21H20O10 432.3810 432.105647 0.7831 170.0500 6 10 3 1 false 31 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.0752 SOSLMHZOJATCCP-AEIZVZFYSA-N true SOSLMHZOJATCCP-QBWVUYDZSA-N C[C@H]1O[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O C21H20O10 432.3810 432.105647 0.7831 170.0500 6 10 3 1 false 31 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.0752 SOSLMHZOJATCCP-QBWVUYDZSA-N true SOSLMHZOJATCCP-VVTWGIOXSA-N C[C@H]1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O C21H20O10 432.3810 432.105647 0.7831 170.0500 6 10 3 1 false 31 4 0.2857 O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 2.0752 SOSLMHZOJATCCP-VVTWGIOXSA-N true SOVJMXNIZUPIFE-UHFFFAOYSA-N Cc1cc2c(cc1C)C(C)(C)CC2 C13H18 174.2870 174.140851 3.5272 0.0000 0 0 0 0 true 13 2 0.5385 c1ccc2c(c1)CCC2 0.9055 SOVJMXNIZUPIFE-UHFFFAOYSA-N true SOVNCTNQAWWYAQ-UHFFFAOYSA-N CC(C)=CCCC(C)=CCOc1c2occc2cc2ccc(=O)oc12 C21H22O4 338.4030 338.151809 5.6107 52.5800 0 4 6 1 true 25 3 0.2857 O=c1ccc2cc3ccoc3cc2o1 1.8662 SOVNCTNQAWWYAQ-UHFFFAOYSA-N true SPABTTCNMTWDLY-NIVRZIQSSA-N COc1cc2c(c3c(O)cc(C)cc13)C(=O)c1ccc([C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)c(O)c1C2=O C38H44O13 708.7570 708.278191 3.7063 190.6700 5 13 6 2 false 51 7 0.5263 O=C1c2cc(C3CC(OC4CCC(OC5CCCCO5)CO4)CCO3)ccc2C(=O)c2c1ccc1ccccc21 1.5318 SPABTTCNMTWDLY-NIVRZIQSSA-N true SPCITGWFXSUCSM-HVEWDWOGSA-N COc1cc(=O)oc(/C=C/C=C/C=C/[C@@](C)(O)C(=O)[C@@]2(C)O[C@@H](C)[C@](C)(O)[C@H]2O)c1C C23H30O8 434.4850 434.194068 1.6918 126.4300 3 8 7 0 true 31 2 0.4783 O=C(CC=CC=CC=Cc1cccc(=O)o1)C1CCCO1 1.6130 SPCITGWFXSUCSM-HVEWDWOGSA-N true SPCJQQBYWVGMQG-UHFFFAOYSA-N Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1 C14H14O3 230.2630 230.094294 3.5069 49.6900 2 3 2 0 true 17 2 0.1429 c1ccc(Oc2ccccc2)cc1 0.3402 SPCJQQBYWVGMQG-UHFFFAOYSA-N true SPCXZDDGSGTVAW-XIDUGBJDSA-N CC1=C2[C@H](CC1)[C@H](C)CC[C@@H]1[C@H]2C1(C)C C15H24 204.3570 204.187801 4.4150 0.0000 0 0 0 0 true 15 3 0.8667 C1=C2C(CC1)CCCC1CC21 2.6857 SPCXZDDGSGTVAW-XIDUGBJDSA-N true SPJFYYJXNPEZDW-FTJOPAKQSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C C26H50NO7P 519.6600 519.332490 4.9118 105.1200 1 7 23 1 false 35 0 0.8077 1.1153 SPJFYYJXNPEZDW-FTJOPAKQSA-N true SPJFYYJXNPEZDW-RUZDIDTESA-N CCCCCC=CCC=CCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C C26H50NO7P 519.6600 519.332490 4.9118 105.1200 1 7 23 1 false 35 0 0.8077 1.1153 SPJFYYJXNPEZDW-RUZDIDTESA-N true SPMSEAVSRKLXQR-UHFFFAOYSA-N Oc1ccc(C2CCCC2)cc1O C11H14O2 178.2310 178.099380 2.7554 40.4600 2 2 1 0 true 13 2 0.4545 c1ccc(C2CCCC2)cc1 0.7505 SPMSEAVSRKLXQR-UHFFFAOYSA-N true SPMSMOKNNWFXOX-SECBINFHSA-N CC1=C(CCCCC[C@@H](C)O)COC1=O C12H20O3 212.2890 212.141244 2.1910 46.5300 1 3 6 0 true 15 1 0.7500 O=C1C=CCO1 1.9192 SPMSMOKNNWFXOX-SECBINFHSA-N true SPTCSSZJLDXCQP-UHFFFAOYSA-N CCOC(=O)c1c(O)cc(O)cc1CCC(=O)O C12H14O6 254.2380 254.079038 1.2917 104.0600 3 5 5 0 true 18 1 0.3333 c1ccccc1 0.9671 SPTCSSZJLDXCQP-UHFFFAOYSA-N true SPUFXPFDJYNCFD-WBQJTHEQSA-N C[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O[C@@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O C33H40O21 772.6620 772.206208 -4.2140 348.5800 13 21 9 3 false 54 6 0.5455 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 1.7267 SPUFXPFDJYNCFD-WBQJTHEQSA-N true SPURMHFLEKVAAS-UHFFFAOYSA-N C=CCCCCCCCCCCCCCCCCCCCC C22H44 308.5940 308.344301 8.6042 0.0000 0 0 19 1 false 22 0 0.9091 0.4620 SPURMHFLEKVAAS-UHFFFAOYSA-N true SPUSFWLZFOYKLC-UHFFFAOYSA-N O=c1c2ccccc2[nH]c2[nH]c3ccccc3c12 C15H10N2O 234.2580 234.079313 3.1626 48.6500 2 1 0 0 true 18 4 0.0000 O=c1c2ccccc2[nH]c2[nH]c3ccccc3c12 0.2599 SPUSFWLZFOYKLC-UHFFFAOYSA-N true SPUWFVKLHHEKGV-UHFFFAOYSA-N Cc1ccc2cccc(C)c2c1 C12H12 156.2280 156.093900 3.4566 0.0000 0 0 0 0 true 12 2 0.1667 c1ccc2ccccc2c1 -0.5832 SPUWFVKLHHEKGV-UHFFFAOYSA-N true SPWLSDULYCMRFB-VMEISIRMSA-N O=C(O)[C@H]1O[C@@H](OC(=O)[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O C27H26O18 638.4870 638.111914 -2.8014 303.5700 10 17 6 3 false 45 5 0.3704 O=C(OC1CCCCO1)C1CCCC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1 1.5343 SPWLSDULYCMRFB-VMEISIRMSA-N true SPXGRHRWLJRRMZ-SVGQVSJJSA-N C[C@@H](O)[C@H]1COC(=O)c2c(O)cc(O)cc21 C11H12O5 224.2120 224.068473 0.7326 86.9900 3 5 1 0 true 16 2 0.3636 O=C1OCCc2ccccc21 2.0969 SPXGRHRWLJRRMZ-SVGQVSJJSA-N true SPXGRHRWLJRRMZ-YLWLKBPMSA-N C[C@H](O)[C@H]1COC(=O)c2c(O)cc(O)cc21 C11H12O5 224.2120 224.068473 0.7326 86.9900 3 5 1 0 true 16 2 0.3636 O=C1OCCc2ccccc21 2.0969 SPXGRHRWLJRRMZ-YLWLKBPMSA-N true SQENGMNHWKNGES-UHFFFAOYSA-N COc1cc(C(=O)O)c2c(c1O)OCc1ccc(C)nc1-2 C15H13NO5 287.2710 287.079373 2.3618 88.8800 2 5 2 0 true 21 3 0.2000 c1cnc2c(c1)COc1ccccc1-2 0.5165 SQENGMNHWKNGES-UHFFFAOYSA-N true SQFNGGIIJVPGTC-INIZCTEOSA-N CC=Cc1cc(=O)c([C@@H]2OC(=O)c3c(OC)c(O)cc(OC)c32)co1 C18H16O7 344.3190 344.089603 2.6555 95.2000 1 7 4 0 true 25 3 0.2222 O=C1OC(c2coccc2=O)c2ccccc21 1.7641 SQFNGGIIJVPGTC-INIZCTEOSA-N true SQFSKOYWJBQGKQ-UHFFFAOYSA-N COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1 C16H12O6 300.2660 300.063388 2.5854 100.1300 3 6 2 0 true 22 3 0.0625 O=c1cc(-c2ccccc2)oc2ccccc12 1.3130 SQFSKOYWJBQGKQ-UHFFFAOYSA-N true SQIPCPAQCPMJFW-UHFFFAOYSA-N CCCC(=O)OCC=C(C)C C9H16O2 156.2250 156.115030 2.2959 26.3000 0 2 4 0 true 11 0 0.6667 1.3799 SQIPCPAQCPMJFW-UHFFFAOYSA-N true SQJLTDFIOMWZDE-LPKHTLNGSA-N C[C@@H]1O[C@@H](O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O C21H24O9 420.4140 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UFWIBTONFRDIAS-UHFFFAOYSA-N c1ccc2ccccc2c1 C10H8 128.1740 128.062600 2.8398 0.0000 0 0 0 0 true 10 2 0.0000 c1ccc2ccccc2c1 -0.2514 UFWIBTONFRDIAS-UHFFFAOYSA-N true UFWIVSMNKNIQMW-UHFFFAOYSA-N COc1ccc(-c2coc3c(OC)c(OCC=C(C)C)ccc3c2=O)cc1 C22H22O5 366.4130 366.146724 4.8222 57.9000 0 5 6 0 true 27 3 0.2273 O=c1c(-c2ccccc2)coc2ccccc12 0.8896 UFWIVSMNKNIQMW-UHFFFAOYSA-N true UFXJXRIUXCGTRG-UHFFFAOYSA-N CCCCCCCCC=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F C16H19F13 458.3020 458.127917 8.0320 0.0000 0 0 12 1 false 29 0 0.8750 0.2620 UFXJXRIUXCGTRG-UHFFFAOYSA-N true UFZNECUBMJFHJP-QYCNIXHNSA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1C[C@H](O)C2=C3C(=O)C=C4C=CCC[C@]4(C)[C@H]3CC[C@@]21C C28H40O2 408.6260 408.302831 6.4299 37.3000 1 2 4 1 true 30 4 0.6786 O=C1C=C2C=CCCC2C2CCC3CCCC3=C12 2.8984 UFZNECUBMJFHJP-QYCNIXHNSA-N true UGAGPNKCDRTDHP-UHFFFAOYSA-N O=C(O)CCCCCCCCCCCCCCCO C16H32O3 272.4290 272.235145 4.5247 57.5300 2 2 15 0 false 19 0 0.9375 0.5148 UGAGPNKCDRTDHP-UHFFFAOYSA-N true UGFILLIGHGZLHE-UHFFFAOYSA-N COC(=O)Cc1ccc(O)c(O)c1 C9H10O4 182.1750 182.057909 0.8133 66.7600 2 4 2 0 true 13 1 0.2222 c1ccccc1 0.6234 UGFILLIGHGZLHE-UHFFFAOYSA-N true UGJAEDFOKNAMQD-QXPKXGMISA-N C=C[C@@H](O)C#CC#CC/C=C\CCCCCCC C17H24O 244.3780 244.182715 3.8469 20.2300 1 1 8 0 true 18 0 0.5294 2.9559 UGJAEDFOKNAMQD-QXPKXGMISA-N true UGQMRVRMYYASKQ-KQYNXXCUSA-N O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C10H12N4O5 268.2290 268.080769 -2.2689 133.4900 4 7 2 0 true 19 3 0.5000 O=c1[nH]cnc2c1ncn2C1CCCO1 1.1879 UGQMRVRMYYASKQ-KQYNXXCUSA-N true UGUWZDBHHDVSKD-JFBQKNIMSA-N COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1OC C26H32O13 552.5290 552.184291 -1.3088 186.1300 5 13 9 2 false 39 5 0.5769 O=C(C=Cc1ccccc1)OC1C2C=COC(OC3CCCCO3)C2C2OC12 2.4567 UGUWZDBHHDVSKD-JFBQKNIMSA-N true UGVBFHUWZNNKIK-QGZVFWFLSA-N CCCCCCCCCCCCCCC[C@@H](O)CN C17H37NO 271.4890 271.287515 4.7873 46.2500 2 2 15 0 false 19 0 1.0000 0.6849 UGVBFHUWZNNKIK-QGZVFWFLSA-N true UHDGCWIWMRVCDJ-STUHELBRSA-N N=c1ccn(C2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1 C9H13N3O5 243.2190 243.085521 -2.3203 131.8200 5 7 2 0 true 17 2 0.5556 N=c1ccn(C2CCCO2)cn1 1.3376 UHDGCWIWMRVCDJ-STUHELBRSA-N true UHDGCWIWMRVCDJ-XVFCMESISA-N Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 C9H13N3O5 243.2190 243.085521 -2.5630 130.8300 4 7 2 0 true 17 2 0.5556 O=c1ncccn1C1CCCO1 1.6478 UHDGCWIWMRVCDJ-XVFCMESISA-N true UHDJFCOJSFPKML-UOAHBSSISA-N O=C(C(=O)[C@@](O)(C(=O)c1cc(O)c(O)c(O)c1)[C@](O)(C(=O)c1cc(O)c(O)c(O)c1)[C@H](O)[C@H](O)CO)c1cc(O)c(O)c(O)c1 C27H24O18 636.4710 636.096264 -2.2691 351.5000 14 18 11 3 false 45 3 0.1852 O=C(CC(C(=O)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 0.5382 UHDJFCOJSFPKML-UOAHBSSISA-N true UHDXIZKDEGWFRD-HKUYNNGSSA-N CC(C)=CCn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccccc21 C21H25N3O2 351.4500 351.194677 2.6394 54.3400 1 2 4 0 true 26 4 0.4286 O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12 0.5363 UHDXIZKDEGWFRD-HKUYNNGSSA-N true UHEJWASONFIROS-PQBVVZJQSA-N CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC C59H104O6 909.4750 908.783291 18.4293 78.9000 0 6 50 2 false 65 0 0.7797 0.4624 UHEJWASONFIROS-PQBVVZJQSA-N true UHEOCPAMGZSLMB-IYSWYEEDSA-N Cc1c([C@H](C)[C@@H](C)O)cc(O)c(C(=O)O)c1O C12H16O5 240.2550 240.099774 1.5887 97.9900 4 4 3 0 true 17 1 0.4167 c1ccccc1 1.5294 UHEOCPAMGZSLMB-IYSWYEEDSA-N true UHEPJGULSIKKTP-UHFFFAOYSA-N CC(=O)CCC=C(C)C C8H14O 126.1990 126.104465 2.3218 17.0700 0 1 3 0 true 9 0 0.6250 2.1243 UHEPJGULSIKKTP-UHFFFAOYSA-N true UHLFABGYTHYZMN-UHFFFAOYSA-N COc1cccc2cc3c(c(OC)c12)C(C)(C)OC3=O C16H16O4 272.3000 272.104859 3.2625 44.7600 0 4 2 0 true 20 3 0.3125 O=C1OCc2cc3ccccc3cc21 0.7763 UHLFABGYTHYZMN-UHFFFAOYSA-N true UHMICVLXWFXVHF-HOZCLYEUSA-N COC(=O)C[C@H]1[C@](C)(COC(C)=O)[C@H](OC(C)=O)[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@@]1(C)C2=O C31H38O10 570.6350 570.246497 4.1257 135.4100 0 10 6 1 true 41 5 0.6452 O=C1CC2C3=CC4CCCC(C4=O)C3CCC2C(c2ccoc2)O1 2.6219 UHMICVLXWFXVHF-HOZCLYEUSA-N true UHNXUSWGOJMEFO-QNDFHXLGSA-N O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 C21H20O11 448.3800 448.100561 -0.2445 190.2800 7 11 4 2 false 32 4 0.2857 O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 2.0101 UHNXUSWGOJMEFO-QNDFHXLGSA-N true UHOAHNLBCNGCHE-UHFFFAOYSA-N COc1cc(C(=O)CCO)cc(OC)c1O C11H14O5 226.2280 226.084124 0.9745 75.9900 2 5 5 0 true 16 1 0.3636 c1ccccc1 0.6770 UHOAHNLBCNGCHE-UHFFFAOYSA-N true UHOVQNZJYSORNB-UHFFFAOYSA-N c1ccccc1 C6H6 78.1140 78.046950 1.6866 0.0000 0 0 0 0 true 6 1 0.0000 c1ccccc1 -0.1538 UHOVQNZJYSORNB-UHFFFAOYSA-N true UHPMCKVQTMMPCG-UHFFFAOYSA-N COC1=CC(=O)c2c(O)c(C)c(CC(C)=O)c(O)c2C1=O C15H14O6 290.2710 290.079038 1.4470 100.9000 2 6 3 0 true 21 2 0.2667 O=C1C=CC(=O)c2ccccc21 1.9552 UHPMCKVQTMMPCG-UHFFFAOYSA-N true UHUFTBALEZWWIH-UHFFFAOYSA-N CCCCCCCCCCCCCC=O C14H28O 212.3770 212.214016 4.8864 17.0700 0 1 12 0 false 15 0 0.9286 0.9244 UHUFTBALEZWWIH-UHFFFAOYSA-N true UHUMJTHGBJXWSG-VOTSOKGWSA-N O=C/C=C/CC(O)CCCCCCCC(=O)O C13H22O4 242.3150 242.151809 2.3078 74.6000 2 3 11 0 false 17 0 0.6923 1.9585 UHUMJTHGBJXWSG-VOTSOKGWSA-N true UIAFKZKHHVMJGS-UHFFFAOYSA-N O=C(O)c1ccc(O)cc1O C7H6O4 154.1210 154.026609 0.7960 77.7600 3 3 1 0 true 11 1 0.0000 c1ccccc1 0.7465 UIAFKZKHHVMJGS-UHFFFAOYSA-N true UIDGLYUNOUKLBM-ACHADDEXSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C(O)C2O)ccc1O C28H32O16 624.5480 624.169035 -1.3841 258.4300 9 16 7 3 false 44 5 0.4643 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 1.9340 UIDGLYUNOUKLBM-ACHADDEXSA-N true UIDGLYUNOUKLBM-GEBJFKNCSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O C28H32O16 624.5480 624.169035 -1.3841 258.4300 9 16 7 3 false 44 5 0.4643 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 1.9340 UIDGLYUNOUKLBM-GEBJFKNCSA-N true UIDGLYUNOUKLBM-ZJNQJRHWSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2OC(CO[C@@H]3OC(C)[C@H](O)[C@@H](O)C3O)[C@@H](O)[C@@H](O)C2O)ccc1O C28H32O16 624.5480 624.169035 -1.3841 258.4300 9 16 7 3 false 44 5 0.4643 O=c1c(OC2CCCC(COC3CCCCO3)O2)c(-c2ccccc2)oc2ccccc12 1.9340 UIDGLYUNOUKLBM-ZJNQJRHWSA-N true UIFFUZWRFRDZJC-SBOOETFBSA-N CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C C28H40N2O9 548.6330 548.273381 3.4804 157.3300 3 9 12 1 false 39 2 0.6071 O=C1CCCOC(=O)C(NC(=O)c2ccccc2)CO1 0.9597 UIFFUZWRFRDZJC-SBOOETFBSA-N true UINDYEKBRZRPSX-QPLMFNHESA-N CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C C21H32O3 332.4840 332.235145 4.4689 46.5300 1 3 4 0 true 24 3 0.7619 O=C1C=C2C(CCC3CCCC23)O1 3.3165 UINDYEKBRZRPSX-QPLMFNHESA-N true UIOPUEZHKHUYIV-HUESYALOSA-N CCC=CCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN C43H76NO7P 750.0550 749.535940 12.3139 117.3100 2 7 38 2 false 52 0 0.6977 1.0802 UIOPUEZHKHUYIV-HUESYALOSA-N true UISQDUMVIZJYEI-UHFFFAOYSA-N CC1=C2NC(C)(C)C(=O)C2=NC(C)(C)C1=O C12H16N2O2 220.2720 220.121178 1.0136 58.5300 1 4 0 0 true 16 2 0.5833 O=C1C=C2NCC(=O)C2=NC1 0.4426 UISQDUMVIZJYEI-UHFFFAOYSA-N true UIUJIQZEACWQSV-UHFFFAOYSA-N O=CCCC(=O)O C4H6O3 102.0890 102.031694 0.0501 54.3700 1 2 3 0 true 7 0 0.5000 2.0408 UIUJIQZEACWQSV-UHFFFAOYSA-N true UIVOURYCXDWHCU-BFPXCNAZSA-N CCC[C@H]1C(=O)N[C@@]2([C@@H](O)[C@@H]3C=CCCC3)C(=O)O[C@@]12C C16H23NO4 293.3630 293.162708 1.3040 75.6300 2 4 4 0 true 21 3 0.7500 O=C1CC2OC(=O)C2(CC2C=CCCC2)N1 2.7363 UIVOURYCXDWHCU-BFPXCNAZSA-N true UIWYARGLLVYSKJ-UHFFFAOYSA-N CCCCCCCC1C(OC)=CC(=O)OC1C(=O)O C14H22O5 270.3250 270.146724 2.5034 72.8300 1 4 8 0 true 19 1 0.7143 O=C1C=CCCO1 1.7614 UIWYARGLLVYSKJ-UHFFFAOYSA-N true UIXDBHLNQHECCU-ACZURWOSSA-N COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)CO[C@@H](C)[C@H]5OC(C)=O)c2c1)[C@@H](O)[C@H](C)OC3 C34H36O11 620.6510 620.225762 5.5806 142.3700 3 11 6 3 false 45 6 0.3824 c1ccc2c(-c3c4c(cc5ccccc35)COCC4)c3c(cc2c1)COCC3 1.3866 UIXDBHLNQHECCU-ACZURWOSSA-N true UJFQJDAESQJXTG-UFUZVNNQSA-N C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O C20H28O4 332.4400 332.198759 3.9607 74.6000 2 2 2 0 true 24 4 0.8000 C=C1CC23CC1CCC2C1CCCCC1C3 3.1171 UJFQJDAESQJXTG-UFUZVNNQSA-N true UJFSPDOPSFJXRP-KMJWBMAQSA-N CC(=C\C(=O)O)/C=C(\C)CC(C)CCCC[C@H]1C[C@@H](O)[C@H](C)C(=O)O1 C20H32O5 352.4710 352.224974 3.8627 83.8300 2 4 9 0 true 25 1 0.7000 O=C1CCCCO1 2.3566 UJFSPDOPSFJXRP-KMJWBMAQSA-N true UJHKVYPPCJBOSG-UHFFFAOYSA-N CC(C(=O)O)c1ccc(CC(C)(C)O)cc1 C13H18O3 222.2840 222.125594 2.1881 57.5300 2 2 4 0 true 16 1 0.4615 c1ccccc1 0.4854 UJHKVYPPCJBOSG-UHFFFAOYSA-N true UJLQNWCADASPRU-LBPRGKRZSA-N CC(=O)OCC[C@@H]1OCc2c(O)cccc21 C12H14O4 222.2400 222.089209 1.9167 55.7600 1 4 3 0 true 16 2 0.4167 c1ccc2c(c1)COC2 1.5258 UJLQNWCADASPRU-LBPRGKRZSA-N true UJQYDWBSIBUUKS-KSVPPNQKSA-N 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132.1300 4 6 1 0 true 23 3 0.0625 O=C1c2ccccc2C(=O)c2ccccc21 1.6002 UZOHDKGTYVTYDZ-UHFFFAOYSA-N true UZOJHXFWJFSFAI-VIFPVBQESA-N O=C1CNC(=O)[C@H](Cc2ccccc2)N1 C11H12N2O2 204.2290 204.089878 -0.1563 58.2000 2 2 2 0 true 15 2 0.2727 O=C1CNC(=O)C(Cc2ccccc2)N1 1.1950 UZOJHXFWJFSFAI-VIFPVBQESA-N true UZQVYLOFLQICCT-SCSAIBSYSA-N C=C[C@@H]1CNC(=S)O1 C5H7NOS 129.1840 129.024835 0.4457 21.2600 1 2 1 0 true 8 1 0.4000 S=C1NCCO1 2.0843 UZQVYLOFLQICCT-SCSAIBSYSA-N true UZRNJZSSOYHALG-UHFFFAOYSA-N Cn1cc(-c2nccs2)c2ccccc21 C12H10N2S 214.2930 214.056469 3.3018 17.8200 0 2 1 0 true 15 3 0.0833 c1ccc2c(-c3nccs3)c[nH]c2c1 -1.4412 UZRNJZSSOYHALG-UHFFFAOYSA-N true UZTFMUBKZQVKLK-UHFFFAOYSA-N CC(=O)NCCCC(=O)O C6H11NO3 145.1580 145.073893 -0.0127 66.4000 2 2 4 0 true 10 0 0.6667 -0.2092 UZTFMUBKZQVKLK-UHFFFAOYSA-N true UZTHQPNUYCELPZ-UHFFFAOYSA-N OCC(O)C1OC(c2ccccc2)OC(CO)C1O C13H18O6 270.2810 270.110338 -0.8244 99.3800 4 6 4 0 true 19 2 0.5385 c1ccc(C2OCCCO2)cc1 1.5632 UZTHQPNUYCELPZ-UHFFFAOYSA-N true UZXYJCDGZYNGGZ-UHFFFAOYSA-N COc1ccc2c(oc3c4c(O)cc(O)cc4oc(=O)c23)c1CC=C(C)C C21H18O6 366.3690 366.110338 4.6209 93.0400 2 6 3 0 true 27 4 0.1905 O=c1oc2ccccc2c2oc3ccccc3c12 1.8399 UZXYJCDGZYNGGZ-UHFFFAOYSA-N true VAFAKTFLPDAAQD-JNLOXPPOSA-N Cc1cc2c(c3c1[C@@H]1CC[C@H]([C@H](C)[C@@H](CC(=O)CO)C(C)C)[C@@]1(C)CC3)CC[C@H](O)C2 C28H42O3 426.6410 426.313395 5.1505 57.5300 2 3 6 1 true 31 4 0.7500 c1cc2c(c3c1CCCC3)CCC1CCCC21 2.2049 VAFAKTFLPDAAQD-JNLOXPPOSA-N true VAFJHMAUNASGIZ-LMLFDSFASA-N C[C@@H](O)CCC[C@@H]1C[C@@H]2C[C@@H](O)CC(O)=C2C(=O)O1 C14H22O5 270.3250 270.146724 1.4360 86.9900 3 5 4 0 true 19 2 0.7857 O=C1OCCC2CCCC=C12 2.1301 VAFJHMAUNASGIZ-LMLFDSFASA-N true VAHZUXRWDAYHCB-HCEUJBAUSA-N CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@H]3CO[C@@H](C4(O)OC4(C)C)C3)[C@@]21C C32H46O6 526.7140 526.329439 5.3808 85.3600 1 6 3 2 true 38 6 0.8125 O=C1C=CC2C(CCC3C4=CCC(C5COC(C6CO6)C5)C4CCC32)C1 3.4756 VAHZUXRWDAYHCB-HCEUJBAUSA-N true VALOQSXJSICXQQ-LLVKDONJSA-N CCCCC[C@@H]1Cc2cc(O)c(C)c(O)c2C(=O)O1 C15H20O4 264.3210 264.136159 3.0680 66.7600 2 4 4 0 true 19 2 0.5333 O=C1OCCc2ccccc21 2.0288 VALOQSXJSICXQQ-LLVKDONJSA-N true VANGVRQDFZGVJU-ZYUHXDNHSA-N CCC(C)/C=C(C)/C=C/c1cc(O)c(C)c(O)c1C=O C17H22O3 274.3600 274.156895 4.2243 57.5300 2 3 5 0 true 20 1 0.3529 c1ccccc1 2.1016 VANGVRQDFZGVJU-ZYUHXDNHSA-N true VAPNGKRQVGNHMS-PHRRHMEISA-N CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)CC[C@@](C)(O)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O C28H37NO4 451.6070 451.272259 3.7436 86.6300 3 4 2 0 true 33 4 0.5714 O=C1CCCCCCC=CC2CC=CC3C(Cc4ccccc4)NC(=O)C123 2.3901 VAPNGKRQVGNHMS-PHRRHMEISA-N true VASUQTGZAPZKFK-UHFFFAOYSA-N COc1cc2c(cc1OC)C(C)=NCC2 C12H15NO2 205.2570 205.110279 2.0689 30.8200 0 3 2 0 true 15 2 0.4167 C1=NCCc2ccccc21 0.6774 VASUQTGZAPZKFK-UHFFFAOYSA-N true VBBXZFLAYWAXSK-HYJCDKNOSA-N CC(=O)O[C@@H]1CC(C)=C2[C@H]1[C@H](C)CC[C@H]2/C=C(\C)C(=O)O C17H24O4 292.3750 292.167459 3.3315 63.6000 1 3 3 0 true 21 2 0.6471 C1=C2CCCCC2CC1 2.5629 VBBXZFLAYWAXSK-HYJCDKNOSA-N true VBEXROICVMHLSP-ZFJKLULRSA-N CCCCCCC(C)/C=C(\C)C(=O)O[C@@]1(C)C(=O)C2=COC(c3c(C)cccc3O)=CC2=C(Cl)C1=O C29H33ClO6 513.0300 512.196566 6.4550 89.9000 1 6 9 2 true 36 3 0.4138 O=C1C=C2C=C(c3ccccc3)OC=C2C(=O)C1 1.8670 VBEXROICVMHLSP-ZFJKLULRSA-N true VBKIFHUVGLOJKT-UHFFFAOYSA-N CC(O)C(NC(=O)C(N)CC(N)=O)C(=O)O C8H15N3O5 233.2240 233.101171 -2.8607 155.7400 5 5 6 0 false 16 0 0.6250 0.5230 VBKIFHUVGLOJKT-UHFFFAOYSA-N true VBMCKMSEFYEVBY-ZWBARIEYSA-N C/C=C/C=C/CC[C@]12OCC[C@@H]3OC[C@](OC(=O)c4ccccc4N)(CO1)[C@@H]32 C22H27NO5 385.4600 385.188923 3.2387 80.0100 1 6 6 0 true 28 4 0.5000 O=C(OC12COC3CCOC(OC1)C32)c1ccccc1 1.5230 VBMCKMSEFYEVBY-ZWBARIEYSA-N true VBPRGBNBDPONAI-CTHBEMJXSA-N C[C@H]1[C@H]([C@](C)(O)CCCC(C)(C)O)CC[C@@]1(C)O C15H30O3 258.4020 258.219495 2.4757 60.6900 3 3 5 0 true 18 1 1.0000 C1CCCC1 2.4835 VBPRGBNBDPONAI-CTHBEMJXSA-N true VBSSYYRKWADWMM-UHFFFAOYSA-N CC(C)CC1=CNC(CCC(N)=O)C(=O)N1 C11H19N3O2 225.2920 225.147727 0.2274 84.2200 3 3 5 0 true 16 1 0.6364 O=C1CNC=CN1 0.0998 VBSSYYRKWADWMM-UHFFFAOYSA-N true VBTAKMZSMFMLGT-UHFFFAOYSA-N CC(C)C(=O)OCCCc1ccccc1 C13H18O2 206.2850 206.130680 2.8184 26.3000 0 2 5 0 true 15 1 0.4615 c1ccccc1 0.0900 VBTAKMZSMFMLGT-UHFFFAOYSA-N true VBTGWAOZXDRMKD-XPHUSTCWSA-N CC1(C)N[C@@H]2N(C1=O)c1ccccc1[C@@]21C[C@H]2n3c(nc4ccccc4c3=O)C(=O)C(C)(C)[C@@]2(O)O1 C27H26N4O5 486.5280 486.190320 2.2190 113.7600 2 7 0 0 true 36 7 0.4074 O=C1CC2OC3(CC2n2c1nc1ccccc1c2=O)c1ccccc1N1C(=O)CNC13 0.8671 VBTGWAOZXDRMKD-XPHUSTCWSA-N true VBTMMYSERQFPPK-UHFFFAOYSA-N C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)OC1(C)C C30H32O6 488.5800 488.219889 6.8521 100.1300 3 6 5 1 true 36 4 0.3000 O=c1c(-c2ccccc2)coc2cc3c(cc12)C=CCO3 2.1213 VBTMMYSERQFPPK-UHFFFAOYSA-N true VCCNKWWXYVWTLT-LOYITBPBSA-N COc1ccc(-c2cc(=O)c3c(O)cc(OC4O[C@H](CO)[C@@H](O)[C@H](O)C4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O C28H32O15 608.5490 608.174120 -1.0897 238.2000 8 15 7 3 false 43 5 0.4643 O=c1cc(-c2ccccc2)oc2cc(OC3OCCCC3OC3CCCCO3)ccc12 2.0009 VCCNKWWXYVWTLT-LOYITBPBSA-N true VCCRNZQBSJXYJD-UHFFFAOYSA-N O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12 C15H10O5 270.2400 270.052823 2.5768 90.9000 3 5 1 0 true 20 3 0.0000 O=c1cc(-c2ccccc2)oc2ccccc12 1.4294 VCCRNZQBSJXYJD-UHFFFAOYSA-N true VCCYYKJLHOIXHU-DMJDIKPUSA-N CC1(C)C=CC(=O)C(C)(O)[C@]12CC[C@@](O)(CO)C(=O)C2 C15H22O5 282.3360 282.146724 0.3653 94.8300 3 5 1 0 true 20 2 0.7333 O=C1C=CCC2(CCCC(=O)C2)C1 2.3227 VCCYYKJLHOIXHU-DMJDIKPUSA-N true VCEYJROSLKNUID-AHVJGBKQSA-N COC(=O)C[C@@H]1[C@@]2(C)C[C@@]3(O)[C@@](O)([C@@H]2OC(C)=O)[C@@H]2O[C@]4(C)O[C@]5(C[C@@H](OC(C)=O)[C@@]6(C)C(=CC(=O)O[C@@H]6c6ccoc6)[C@]25O4)[C@@]13C C33H38O14 658.6530 658.226156 1.7592 186.4900 2 14 5 2 false 47 8 0.6970 O=C1C=C2C(CCC34OC5OC(C6CC7CC6C3C7)C24O5)C(c2ccoc2)O1 2.7175 VCEYJROSLKNUID-AHVJGBKQSA-N true VCMIRXRRQJNZJT-XRMSBCOFSA-N C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC C43H52N4O5 704.9120 704.393771 6.4889 99.8900 2 7 5 2 true 52 10 0.5349 C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CCC3N(CC5)C4)CC1C2 1.6706 VCMIRXRRQJNZJT-XRMSBCOFSA-N true VCPUQYKWJRESOC-VJXVFPJBSA-N O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O C21H24O11 452.4120 452.131862 -0.4550 208.3700 9 11 6 2 false 32 3 0.3810 O=C(CCc1ccccc1)c1cccc(C2CCCCO2)c1 1.9158 VCPUQYKWJRESOC-VJXVFPJBSA-N true VCRVBLLMTMHOEY-JULMTCGMSA-N CC(C)[C@](C)(O)C=C[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C C28H40O2 408.6260 408.302831 6.5740 37.3000 1 2 4 1 true 30 4 0.6786 O=C1C=C2C=CC3=C4CCCC4CCC3C2CC1 2.6397 VCRVBLLMTMHOEY-JULMTCGMSA-N true VCTBNHVCBSUQPG-YOUNRWHRSA-N OC[C@H]1O[C@@H](O[C@@H]2CO[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O C11H20O10 312.2710 312.105647 -4.7581 169.3000 7 10 3 1 false 21 2 1.0000 C1CCC(OC2CCCOC2)OC1 2.4562 VCTBNHVCBSUQPG-YOUNRWHRSA-N true VCVCYJUYTCAJNM-OJGVHFQISA-N CCCCN(C)C(=O)CCCCCCCCC[C@@H]1CC2CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12 C34H59NO3 529.8500 529.449495 7.9546 57.6100 1 3 13 2 false 38 4 0.9412 O=C1CCC2C(CCC3C4CCCC4CCC23)C1 1.1736 VCVCYJUYTCAJNM-OJGVHFQISA-N true VCWMRQDBPZKXKG-QEQCSJCDSA-N OC[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O C12H22O11 342.2970 342.116212 -6.0104 200.5300 9 11 3 2 false 23 2 1.0000 C1CCC(OC2CCCCO2)CC1 1.8076 VCWMRQDBPZKXKG-QEQCSJCDSA-N true VCXCXXJJHZVDSD-WTMJQUOKSA-N C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](O)[C@H](C)CN1C C21H28N2O 324.4680 324.220164 3.5822 39.2600 2 2 2 0 true 24 4 0.5238 c1cc2c3c(c[nH]c3c1)CC1NCCCC21 2.1143 VCXCXXJJHZVDSD-WTMJQUOKSA-N true VDAVEASVPZDNQB-UHFFFAOYSA-N CCCC(C)CCCC(C)CC C12H26 170.3400 170.203451 4.6390 0.0000 0 0 7 0 true 12 0 1.0000 1.0481 VDAVEASVPZDNQB-UHFFFAOYSA-N true VDFAQMCMNAEXMU-LBPRGKRZSA-N COc1cc(O)c(C[C@H](O)C(C)(C)O)cc1OC C13H20O5 256.2980 256.131074 1.0837 79.1500 3 5 5 0 true 18 1 0.5385 c1ccccc1 1.5618 VDFAQMCMNAEXMU-LBPRGKRZSA-N true VDJMLRXGUNTDAL-UHFFFAOYSA-N COc1c(-c2ccc(O)c(O)c2)oc2cc(OS(=O)(=O)O)cc(OC)c2c1=O C17H14O10S 410.3560 410.030768 2.0700 152.7300 3 9 5 0 false 28 3 0.1176 O=c1cc(-c2ccccc2)oc2ccccc12 1.3186 VDJMLRXGUNTDAL-UHFFFAOYSA-N true VDNSDCQYWIADNJ-CZQIOHHCSA-N C/C=C/c1cc(=O)c2c(o1)C[C@@H](O)C[C@H]2O C12H14O4 222.2400 222.089209 1.0134 70.6700 2 4 1 0 true 16 2 0.4167 O=c1ccoc2c1CCCC2 2.0014 VDNSDCQYWIADNJ-CZQIOHHCSA-N true VDUIGYAPSXCJFC-JTQLQIEISA-N C[C@H]1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 C16H20O5 292.3310 292.131074 2.7188 83.8300 2 5 0 0 true 21 2 0.5000 O=C1Cc2ccccc2C(=O)CCCCCCO1 1.7148 VDUIGYAPSXCJFC-JTQLQIEISA-N true VDUSOJVUMOPTBE-UHFFFAOYSA-N C=CC(C)=C=Cc1ccccc1 C12H12 156.2280 156.093900 3.4310 0.0000 0 0 2 0 true 12 1 0.0833 c1ccccc1 0.2184 VDUSOJVUMOPTBE-UHFFFAOYSA-N true VDYDCVUWILIYQF-CSMHCCOUSA-N C[C@@H](O)C(=O)SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O C13H21N3O8S 379.3910 379.104936 -2.4953 196.1200 6 8 11 1 false 25 0 0.6154 0.4621 VDYDCVUWILIYQF-CSMHCCOUSA-N true VEALHWXMCIRWGC-UHFFFAOYSA-N CC1CCC(O)C1 C6H12O 100.1610 100.088815 1.1673 20.2300 1 1 0 0 true 7 1 1.0000 C1CCCC1 1.8858 VEALHWXMCIRWGC-UHFFFAOYSA-N true VEBVPUXQAPLADL-POYOOMFHSA-N CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C C20H28O5 348.4390 348.193674 0.8152 97.9900 4 5 1 0 true 25 4 0.7500 O=C1C2C=CCC3CC=CC13CCC1CC12 3.4757 VEBVPUXQAPLADL-POYOOMFHSA-N true VEDWXCWBMDQNCV-SCFUHWHPSA-N O=C(O)c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c(=O)nc[nH]c43)[C@H](O)[C@@H]2O)c1 C19H18N4O7 414.3740 414.117549 0.1001 167.6300 4 8 6 0 false 30 4 0.3158 O=C(CCC1CCC(n2cnc3c(=O)nc[nH]c32)O1)c1ccccc1 0.6301 VEDWXCWBMDQNCV-SCFUHWHPSA-N true VEFQDSXSELSHMX-HMZDNQSVSA-N C/C1=C/[C@@H]2[C@H](CC[C@@]3(CO3)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C C20H30O5 350.4550 350.209324 1.4457 90.2900 3 5 0 0 true 25 4 0.8500 O=C1C=CC2CC2CCC2(CO2)CC2CCCC12 3.2752 VEFQDSXSELSHMX-HMZDNQSVSA-N true VEGRZYSJCNPLRM-UHNFBRDESA-N COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)[C@@H]1O)C2=O C16H16O7 320.2970 320.089603 -0.0471 124.2900 4 7 1 0 true 23 3 0.3750 O=C1C2=C(CCCC2)C(=O)c2ccccc21 2.2949 VEGRZYSJCNPLRM-UHNFBRDESA-N true VEHQOXOBKPFBHP-HLVJOWEYSA-N C[C@]1(C(O)CO)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@H]23)C1 C20H32O4 336.4720 336.230060 3.3734 77.7600 3 4 2 0 true 24 3 0.8500 C=C1C(=O)CCC2C1CCC1CCCCC12 3.1000 VEHQOXOBKPFBHP-HLVJOWEYSA-N true VEIQUPXZHBFTEP-MRXNPFEDSA-N COC(=O)c1ccc([C@](C)(O)CCCC(C)(C)O)c(O)c1 C16H24O5 296.3630 296.162374 2.3275 86.9900 3 5 6 0 true 21 1 0.5625 c1ccccc1 0.9858 VEIQUPXZHBFTEP-MRXNPFEDSA-N true VELVFVFRNPXMHS-UHFFFAOYSA-N Cc1c(O)c(O)c(O)c(CO)c1CO C9H12O5 200.1900 200.068473 0.0964 101.1500 5 5 2 0 true 14 1 0.3333 c1ccccc1 1.4536 VELVFVFRNPXMHS-UHFFFAOYSA-N true VELYAQRXBJLJAK-XKKWFBPMSA-N C[C@]1(O)C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 C15H24O9 348.3480 348.142032 -2.5791 149.0700 6 9 3 1 false 24 3 0.8667 C1=CC2CCCC2C(OC2CCCCO2)O1 3.2225 VELYAQRXBJLJAK-XKKWFBPMSA-N true VEQOALNAAJBPNY-UHFFFAOYSA-N Cc1cc(=O)n(-c2ccccc2)n1C C11H12N2O 188.2300 188.094963 1.4844 26.9300 0 1 1 0 true 14 2 0.1818 O=c1cc[nH]n1-c1ccccc1 -1.1280 VEQOALNAAJBPNY-UHFFFAOYSA-N true VEUJKFCQTBOEQL-UHFFFAOYSA-N COc1cc(OC)c2oc(=O)c(CO)cc2c1 C12H12O5 236.2230 236.068473 1.3025 68.9000 1 5 3 0 true 17 2 0.2500 O=c1ccc2ccccc2o1 0.5985 VEUJKFCQTBOEQL-UHFFFAOYSA-N true VEUXDYKSOOKDQA-UHFFFAOYSA-N O=C1CCC(N2CCCC2)N1 C8H14N2O 154.2130 154.110613 0.3183 32.3400 1 2 1 0 true 11 2 0.8750 O=C1CCC(N2CCCC2)N1 0.1627 VEUXDYKSOOKDQA-UHFFFAOYSA-N true VEVRHRCWDFOGJW-ODHUSUJMSA-N CC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]2[C@@H](O)c3c(cc(-c4cccnc4)oc3=O)O[C@]12C C27H33NO8 499.5600 499.220617 2.6137 139.3200 3 9 3 0 true 36 5 0.5926 O=c1oc(-c2cccnc2)cc2c1CC1C(CCC3CCCCC31)O2 2.1118 VEVRHRCWDFOGJW-ODHUSUJMSA-N true VEVZSMAEJFVWIL-UHFFFAOYSA-O Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 C15H11O6+ 287.2470 287.055014 2.9089 112.4500 5 5 1 0 true 21 3 0.0000 c1ccc(-c2ccc3ccccc3[o+]2)cc1 1.7453 VEVZSMAEJFVWIL-UHFFFAOYSA-O true VEYZCUMLTBYUHE-UHFFFAOYSA-N O=C(CCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1 C20H20N2O6 384.3880 384.132136 2.3232 110.8000 2 6 7 0 true 28 2 0.2000 O=C(CCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1 -0.2584 VEYZCUMLTBYUHE-UHFFFAOYSA-N true VFBCGYVZJVAFIO-AEFFLSMTSA-N Cc1c(O)c(O)c2c(c1C=O)[C@H]1O[C@@H](O2)c2c(O)c(O)c(O)c(C)c2C1=O C18H14O9 374.3010 374.063782 1.9891 153.7500 5 9 1 0 false 27 4 0.2222 O=C1c2ccccc2C2Oc3ccccc3C1O2 1.6252 VFBCGYVZJVAFIO-AEFFLSMTSA-N true VFBTUNRAFFHJBY-UHFFFAOYSA-N CC1=C2CC3(C)C(=CCCC3C(=O)O)C=C2OC1=O C15H16O4 260.2890 260.104859 2.5746 63.6000 1 3 1 0 true 19 3 0.4667 O=C1C=C2CC3CCCC=C3C=C2O1 2.5733 VFBTUNRAFFHJBY-UHFFFAOYSA-N true VFFGPZNMSGJRRP-MRVPVSSYSA-N COc1cc(O)c2c(=O)oc(C[C@@H](O)CCl)cc2c1 C13H13ClO5 284.6950 284.045151 1.6494 79.9000 2 5 4 0 true 19 2 0.3077 O=c1occc2ccccc12 1.3895 VFFGPZNMSGJRRP-MRVPVSSYSA-N true VFGUSTAQETWXSD-UHFFFAOYSA-N 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84.021129 0.0994 26.3000 0 2 0 0 true 6 1 0.2500 O=C1C=CCO1 3.1635 VIHAEDVKXSOUAT-UHFFFAOYSA-N true VIKKUMIXGIDYKY-UHFFFAOYSA-N COc1cc(O)c2c(=O)cc(-c3cc(OC)c(O)c(OC)c3)oc2c1 C18H16O7 344.3190 344.089603 2.8970 98.3600 2 7 4 0 true 25 3 0.1667 O=c1cc(-c2ccccc2)oc2ccccc12 1.0858 VIKKUMIXGIDYKY-UHFFFAOYSA-N true VIQTUXLCEPAHBZ-VZJVUDMVSA-N CC1=C(CO)[C@@]2(C)C[C@@H](O)CC(C)(C)[C@@H]2CC1=O C15H24O3 252.3540 252.172545 2.0714 57.5300 2 3 1 0 true 18 2 0.8000 O=C1C=CC2CCCCC2C1 3.0133 VIQTUXLCEPAHBZ-VZJVUDMVSA-N true VIUOSPGYKTZVQM-VSUQDSACSA-N COC(=O)[C@@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]34CC[C@H](O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O C26H34O7 458.5510 458.230453 3.2618 110.1300 2 7 1 0 true 33 5 0.7308 O=C1C=CC2C1C=CC1C2CC2OC(=O)C13CCCCC23 2.4581 VIUOSPGYKTZVQM-VSUQDSACSA-N true VJCJFHXSPMGNOA-VPOLOUISSA-N C=C(C)[C@@H]1C[C@H]2C[C@@]2(C)[C@@H](O)C1 C11H18O 166.2640 166.135765 2.3596 20.2300 1 1 1 0 true 12 2 0.8182 C1CCC2CC2C1 2.7916 VJCJFHXSPMGNOA-VPOLOUISSA-N true 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VJWYQRXPCZNDKS-UHFFFAOYSA-N CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O C38H62O12 710.9020 710.424127 2.1603 203.4400 7 12 9 3 false 50 5 0.8947 C1=C2CCC(OC3CCCCO3)CC2C2CCC3CCCC3C2C1 2.7976 VJWYQRXPCZNDKS-UHFFFAOYSA-N true VJXBYZHHKKFMSN-XDKWHASVSA-N CC(O)Cn1cnc(C[C@H](N)C(=O)O)c1 C9H15N3O3 213.2370 213.111341 -0.7817 101.3700 3 4 5 0 true 15 1 0.5556 c1c[nH]cn1 0.1605 VJXBYZHHKKFMSN-XDKWHASVSA-N true VJZLXWOKCKPDRO-LQJOTZTKSA-N C[C@@H]([C@H](O)[C@H](O)[C@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C C30H50O5 490.7250 490.365825 4.6504 97.9900 4 5 5 0 true 35 4 0.9000 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 3.2285 VJZLXWOKCKPDRO-LQJOTZTKSA-N true VKCYHJWLYTUGCC-UHFFFAOYSA-N CCCCCCCC(C)=O C9H18O 142.2420 142.135765 2.9359 17.0700 0 1 6 0 true 10 0 0.8889 0.7233 VKCYHJWLYTUGCC-UHFFFAOYSA-N true VKGJCECPEIOHGI-VYWSVDQRSA-N CC(C)[C@H]1NC(=O)[C@@H]2C[C@]3([C@]45C[C@H]6C(=O)N[C@H](C(C)C)C(=O)N6[C@H]4Nc4ccccc45)c4ccccc4N[C@@H]3N2C1=O C32H36N6O4 568.6780 568.279804 1.8762 122.8800 4 6 3 1 true 42 8 0.5000 O=C1NCC(=O)N2C1CC1(C34CC5C(=O)NCC(=O)N5C3Nc3ccccc34)c3ccccc3NC21 1.0081 VKGJCECPEIOHGI-VYWSVDQRSA-N true VKGZCEJTCKHMRL-VWJPMABRSA-N O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)O C14H17N5O8 383.3170 383.107713 -2.2224 200.1500 6 10 7 1 false 27 3 0.5000 c1ncc2ncn(C3CCCO3)c2n1 0.8517 VKGZCEJTCKHMRL-VWJPMABRSA-N true VKNJXYLLZUGTCV-ZVMKNGRMSA-N CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)O C39H67O8P 694.9310 694.457356 10.9537 119.3600 2 6 33 2 false 48 0 0.6923 0.8124 VKNJXYLLZUGTCV-ZVMKNGRMSA-N true VKNKNPXXDILXOC-AGHHOFFYSA-N Cc1cc2c(c([C@@H]3c4c(ccc(O)c4C=O)C[C@H]3C(C)(C)O)c1)O[C@H](C(C)(C)O)CO2 C25H30O6 426.5090 426.204239 3.4989 96.2200 3 6 4 0 true 31 4 0.4800 c1ccc2c(c1)CCC2c1cccc2c1OCCO2 1.4992 VKNKNPXXDILXOC-AGHHOFFYSA-N true VKNKNPXXDILXOC-PIPMEXSNSA-N Cc1cc2c(c([C@H]3c4c(ccc(O)c4C=O)C[C@H]3C(C)(C)O)c1)O[C@H](C(C)(C)O)CO2 C25H30O6 426.5090 426.204239 3.4989 96.2200 3 6 4 0 true 31 4 0.4800 c1ccc2c(c1)CCC2c1cccc2c1OCCO2 1.4992 VKNKNPXXDILXOC-PIPMEXSNSA-N true VKNKNPXXDILXOC-RBDMOPTHSA-N Cc1cc2c(c([C@H]3c4c(ccc(O)c4C=O)C[C@@H]3C(C)(C)O)c1)O[C@H](C(C)(C)O)CO2 C25H30O6 426.5090 426.204239 3.4989 96.2200 3 6 4 0 true 31 4 0.4800 c1ccc2c(c1)CCC2c1cccc2c1OCCO2 1.4992 VKNKNPXXDILXOC-RBDMOPTHSA-N true VKNKNPXXDILXOC-XJABCFGWSA-N Cc1cc2c(c([C@@H]3c4c(ccc(O)c4C=O)C[C@@H]3C(C)(C)O)c1)O[C@H](C(C)(C)O)CO2 C25H30O6 426.5090 426.204239 3.4989 96.2200 3 6 4 0 true 31 4 0.4800 c1ccc2c(c1)CCC2c1cccc2c1OCCO2 1.4992 VKNKNPXXDILXOC-XJABCFGWSA-N true VKOBVWXKNCXXDE-UHFFFAOYSA-N CCCCCCCCCCCCCCCCCCCC(=O)O C20H40O2 312.5380 312.302831 7.1127 37.3000 1 1 18 1 false 22 0 0.9500 0.3152 VKOBVWXKNCXXDE-UHFFFAOYSA-N true VKOSQMWSWLZQPA-UHFFFAOYSA-N COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)ccc1O C18H16O7 344.3190 344.089603 2.8970 98.3600 2 7 4 0 true 25 3 0.1667 O=c1cc(-c2ccccc2)oc2ccccc12 1.2446 VKOSQMWSWLZQPA-UHFFFAOYSA-N true VKVBSQRURLRCHO-BVVADKFVSA-N COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C28H32O17 640.5470 640.163950 -2.7628 278.6600 10 17 8 3 false 45 5 0.4643 O=c1c(OC2CCCCO2)c(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 1.5107 VKVBSQRURLRCHO-BVVADKFVSA-N true VLBGIFUKQYTZCN-UHFFFAOYSA-N CC1C=CNC1 C5H9N 83.1340 83.073499 0.7394 12.0300 1 1 0 0 true 6 1 0.6000 C1=CNCC1 1.4016 VLBGIFUKQYTZCN-UHFFFAOYSA-N true VLBYFJQRLHIMDC-GVDBMIGSSA-N CO[C@@]1(C)[C@H](Oc2cc(C)cc(O)c2C)C(=O)C(C)=C(O)[C@@H]1O C17H22O6 322.3570 322.141638 1.9371 96.2200 3 6 3 0 true 23 2 0.4706 O=C1C=CCCC1Oc1ccccc1 1.5634 VLBYFJQRLHIMDC-GVDBMIGSSA-N true VLCHQFXSBHIBRV-NJPMDSMTSA-N C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21 C16H24O10 376.3580 376.136947 -2.0951 166.1400 6 9 4 1 false 26 3 0.8125 C1=CC2CCCC2C(OC2CCCCO2)O1 2.8852 VLCHQFXSBHIBRV-NJPMDSMTSA-N true VLDCOHDFSSUUGT-XPXRSFDGSA-N CCCCCCCCCCCC1=C(O)/C(=C2\C(=O)Oc3c2cc(OC)c(O)c3CCCCCCCCCCC)OC1=O C35H52O7 584.7940 584.371304 9.3940 102.2900 2 7 21 2 false 42 3 0.6571 O=C1C=CC(=C2C(=O)Oc3ccccc32)O1 1.1540 VLDCOHDFSSUUGT-XPXRSFDGSA-N true VLHQGQCFFBCKMV-RSQMQNDGSA-N COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O C16H22O9 358.3430 358.126382 -1.1089 145.9100 5 8 7 0 false 25 2 0.5625 c1ccc(OC2CCCCO2)cc1 1.4396 VLHQGQCFFBCKMV-RSQMQNDGSA-N true VLJVSIPTYGANIN-YWCQBWSOSA-N CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C C30H48O3 456.7110 456.360345 6.4848 57.5300 2 3 4 1 true 33 4 0.8333 C1=C2C3CCCC3CCC2C2CCCCC2C1 3.2637 VLJVSIPTYGANIN-YWCQBWSOSA-N true VLKFKGJJMGLYDL-CTASWTNQSA-N CC(C)=CC(=O)C1=C[C@@H](O)[C@@]2(O)C[C@H](C(C)(C)O)O[C@H]2C1 C16H24O5 296.3630 296.162374 0.8722 86.9900 3 5 3 0 true 21 2 0.6875 C1=CCC2OCCC2C1 2.3378 VLKFKGJJMGLYDL-CTASWTNQSA-N true VLKFKGJJMGLYDL-TTZDDIAXSA-N CC(C)=CC(=O)C1=C[C@H](O)[C@]2(O)C[C@H](C(C)(C)O)O[C@H]2C1 C16H24O5 296.3630 296.162374 0.8722 86.9900 3 5 3 0 true 21 2 0.6875 C1=CCC2OCCC2C1 2.3378 VLKFKGJJMGLYDL-TTZDDIAXSA-N true VLKIBLGHVSBSQN-UHFFFAOYSA-N CCCCCC=C(C(=O)O)C(C)C(=O)OC C12H20O4 228.2880 228.136159 2.3868 63.6000 1 3 7 0 true 16 0 0.6667 1.7562 VLKIBLGHVSBSQN-UHFFFAOYSA-N true VLRFDSXMCYGPAS-RBZYPMLTSA-N CC[C@@](C)(C(=O)CCO)C1=CC(=O)[C@@H](C)[C@@H](C)O1 C14H22O4 254.3260 254.151809 1.8620 63.6000 1 4 5 0 true 18 1 0.7143 O=C1C=COCC1 1.1870 VLRFDSXMCYGPAS-RBZYPMLTSA-N true VLSMHEGGTFMBBZ-OOZYFLPDSA-N C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O C10H15NO4 213.2330 213.100108 0.3260 86.6300 3 3 4 0 true 15 1 0.6000 C1CCNC1 2.0149 VLSMHEGGTFMBBZ-OOZYFLPDSA-N true VLSWKEWJFSAOOS-JMZSHZBOSA-N COC(=O)C[C@H]1[C@]2(C)C[C@]3(O)[C@@](O)(C4=C(C(=O)C[C@]5(C)C4=CC(=O)O[C@H]5c4ccoc4)[C@]13C)[C@@H](OC(C)=O)C2=O C29H30O11 554.5480 554.178812 1.6654 166.6400 2 11 4 2 false 40 6 0.5517 O=C1C=C2C3=C(C(=O)CC2C(c2ccoc2)O1)C1CC2CC1C3CC2=O 2.1760 VLSWKEWJFSAOOS-JMZSHZBOSA-N true VLTYSHPJYDPABM-UHFFFAOYSA-N CCCCC(O)c1ccc(C(=O)O)o1 C10H14O4 198.2180 198.089209 2.2014 70.6700 2 3 5 0 true 14 1 0.5000 c1ccoc1 0.3662 VLTYSHPJYDPABM-UHFFFAOYSA-N true VLVVIOPAGWPOJW-UHFFFAOYSA-N COc1cc2c(cc1OC)C(=O)CCO2 C11H12O4 208.2130 208.073559 1.6690 44.7600 0 4 2 0 true 15 2 0.3636 O=C1CCOc2ccccc21 0.5680 VLVVIOPAGWPOJW-UHFFFAOYSA-N true VLXDPFLIRFYIME-BTFPBAQTSA-N CC1=CC[C@H]2[C@H]3[C@@H]1[C@]2(C)CC[C@H]3C(C)C C15H24 204.3570 204.187801 4.2709 0.0000 0 0 1 0 true 15 4 0.8667 C1=CC2C3CCCC2C3C1 3.1667 VLXDPFLIRFYIME-BTFPBAQTSA-N true VLXDPFLIRFYIME-QRTUWBSPSA-N CC1=CC[C@@H]2[C@H]3[C@H](C(C)C)CC[C@]2(C)[C@@H]13 C15H24 204.3570 204.187801 4.2709 0.0000 0 0 1 0 true 15 4 0.8667 C1=CC2C3CCCC2C3C1 3.1667 VLXDPFLIRFYIME-QRTUWBSPSA-N true VMABUJQSXCDKJR-RGXHPBLDSA-N C[C@]1(C(=O)CO)CC[C@@]2(C)[C@@H](CC[C@]3(C)/C(=C/O)C(=O)CC[C@H]23)C1 C20H30O4 334.4560 334.214409 3.5816 74.6000 2 4 2 0 true 24 3 0.8000 C=C1C(=O)CCC2C1CCC1CCCCC12 2.9463 VMABUJQSXCDKJR-RGXHPBLDSA-N true VMEGFMNVSYVVOM-UHFFFAOYSA-N CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O C19H30O4 322.4450 322.214409 4.4899 52.6000 0 4 11 0 false 23 1 0.6842 O=C1C=CC(=O)C=C1 1.2834 VMEGFMNVSYVVOM-UHFFFAOYSA-N true VMGJMCCDXJNCOK-ZYZFHZPYSA-N O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O C15H16O10 356.2830 356.074347 -1.4536 173.9800 6 9 4 1 false 25 2 0.3333 O=C(C=Cc1ccccc1)OC1CCCCO1 1.8714 VMGJMCCDXJNCOK-ZYZFHZPYSA-N true VMMVZVPAYFZNBM-KVFWHIKKSA-N O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O C26H30O13 550.5130 550.168641 -1.3625 215.8300 8 13 9 3 false 39 4 0.4231 O=C(C=Cc1ccc(OC2OCCCC2OC2CCCO2)cc1)c1ccccc1 1.9458 VMMVZVPAYFZNBM-KVFWHIKKSA-N true VMUMUNGCHYCMDR-UHFFFAOYSA-N CC1=C2OCC(C)c3c(O)cc(C)c(c32)C(=O)C1=O C15H14O4 258.2730 258.089209 2.3307 63.6000 1 4 0 0 true 19 3 0.3333 O=C1C=C2OCCc3cccc(c32)C1=O 2.2668 VMUMUNGCHYCMDR-UHFFFAOYSA-N true VMUXSMXIQBNMGZ-UHFFFAOYSA-N O=C1CCc2ccccc2O1 C9H8O2 148.1610 148.052429 1.5382 26.3000 0 2 0 0 true 11 2 0.2222 O=C1CCc2ccccc2O1 0.8013 VMUXSMXIQBNMGZ-UHFFFAOYSA-N true VMYTYXJHKQRPTA-UHFFFAOYSA-N COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1 C25H26O6 422.4770 422.172939 5.3689 99.3800 4 6 6 1 true 31 3 0.2000 c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 1.5891 VMYTYXJHKQRPTA-UHFFFAOYSA-N true VMYXUZSZMNBRCN-CQSZACIVSA-N CC(C)=CCC[C@@H](C)c1ccc(C)cc1 C15H22 202.3410 202.172151 4.8449 0.0000 0 0 4 0 true 15 1 0.4667 c1ccccc1 0.8729 VMYXUZSZMNBRCN-CQSZACIVSA-N true VNONINPVFQTJOC-ZGXDEBHDSA-N C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C C45H72O16 869.0550 868.482036 1.2417 235.6800 8 16 7 3 false 61 9 0.9556 C1=C2CC(OC3OCC(OC4CCCCO4)CC3OC3CCCCO3)CCC2C2CCC3C4CC5(CCCCO5)OC4CC3C2C1 2.4833 VNONINPVFQTJOC-ZGXDEBHDSA-N true VNPAXPBNMQPWKD-UHFFFAOYSA-N COc1cc(O)c2c(=O)c(CO)c(C)oc2c1 C12H12O5 236.2230 236.068473 1.3079 79.9000 2 5 2 0 true 17 2 0.2500 O=c1ccoc2ccccc12 1.1906 VNPAXPBNMQPWKD-UHFFFAOYSA-N true VNRLQDGXGABKPC-PKPCJMEJSA-N Cc1cc(O)cc(O)c1C(=O)O[C@@H]1C[C@]2(C)[C@H]3[C@@H](O)C(C)(C)C[C@@H]3C=C(C=O)[C@@]12O C23H28O7 416.4700 416.183503 2.2348 124.2900 4 7 3 0 true 30 4 0.5652 O=C(OC1CC2C1C=CC1CCCC12)c1ccccc1 2.6383 VNRLQDGXGABKPC-PKPCJMEJSA-N true VNVIIHHARDJLGT-UHFFFAOYSA-N COc1c(O)ccc2c(=O)oc3cc(C)cc(O)c3c(=O)c12 C16H12O6 300.2660 300.063388 2.0346 96.9700 2 6 1 0 true 22 3 0.1250 O=c1oc2ccccc2c(=O)c2ccccc12 1.2265 VNVIIHHARDJLGT-UHFFFAOYSA-N true VNVXZDRVVHCQPB-RLCCDNCMSA-N CO[C@H]1C[C@H](O)C2=C3c4cccc(O)c4C(=O)C[C@@H]3c3ccc(O)c1c32 C21H18O5 350.3700 350.115424 3.1443 86.9900 3 5 1 0 true 26 5 0.2857 O=C1CC2C(=C3CCCc4cccc2c43)c2ccccc21 2.0528 VNVXZDRVVHCQPB-RLCCDNCMSA-N true VNYSSYRCGWBHLG-AMOLWHMGSA-N CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O C20H32O4 336.4720 336.230060 4.1583 77.7600 3 3 14 0 false 24 0 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456.360345 6.7729 54.3700 1 3 5 1 true 33 4 0.8667 O=C1CCC2C(CC=C3C4CCCC4CCC32)C1 3.0484 ZYVSARKSLWWOSX-HTCOJEHUSA-N true ZYZCGGRZINLQBL-GWRQVWKTSA-N C=C1/C(O)=N/[C@H](C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](C(=O)O)[C@H](C)/C(O)=N/[C@@H](CCCNC(=N)N)/C(O)=N/[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)/C(O)=N/[C@@H](C(=O)O)CCC(=O)N1C C49H74N10O12 995.1890 994.548768 5.8699 361.5800 11 11 15 4 false 71 2 0.5510 C=C1C=NCC=NCC=NCCC=NCC=NC(C=CC=CCCCc2ccccc2)CC=NCCCC(=O)N1 0.5530 ZYZCGGRZINLQBL-GWRQVWKTSA-N true ZZIALNLLNHEQPJ-UHFFFAOYSA-N O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 C15H8O5 268.2240 268.037173 3.1036 83.8100 2 5 0 0 true 20 4 0.0000 O=c1oc2ccccc2c2oc3ccccc3c12 1.0433 ZZIALNLLNHEQPJ-UHFFFAOYSA-N true ZZMNWJVJUKMZJY-AFHBHXEDSA-N c1cc2c(cc1O[C@H]1OC[C@H]3[C@@H]1CO[C@@H]3c1ccc3c(c1)OCO3)OCO2 C20H18O7 370.3570 370.105253 2.8830 64.6100 0 7 3 0 true 27 6 0.4000 c1cc2c(cc1OC1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 1.1637 ZZMNWJVJUKMZJY-AFHBHXEDSA-N true ZZPKZRHERLGEKA-UHFFFAOYSA-N 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c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1 2.0036 ZZWPMFROUHHAKY-VRRLNDPFSA-O true ZZYYVZYAZCMNPG-RQJHMYQMSA-N C[C@@H](N[C@@H](CCCCN)C(=O)O)C(=O)O C9H18N2O4 218.2530 218.126657 -0.3687 112.6500 4 4 8 0 true 15 0 0.7778 0.6547 ZZYYVZYAZCMNPG-RQJHMYQMSA-N true