smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC[NH+]1CCOCC1)c1c(=O)[nH]c2cc(Cc3ccc(F)cc3)cnc2c1[O-] ZINC000035933729 563090454 /nfs/dbraw/zinc/09/04/54/563090454.db2.gz PFSBXHMOTJFBIE-UHFFFAOYSA-N 0 2 426.448 1.421 1 0 IDAFLN O=C(C1CC1)N1CCN(C2(c3ccc(Oc4ccccc4)cc3)C(=O)NC(=O)NC2=O)CC1 ZINC000072106430 563163074 /nfs/dbraw/zinc/16/30/74/563163074.db2.gz XWFPIEBIPUMISV-UHFFFAOYSA-N 0 2 448.479 1.594 1 0 IDAFLN O=c1c(C(c2ccc(F)cc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000013635505 562998215 /nfs/dbraw/zinc/99/82/15/562998215.db2.gz UEPOVVVJRSIASS-LLVKDONJSA-N 0 2 446.485 1.742 1 0 IDAFLN CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026752711 563036599 /nfs/dbraw/zinc/03/65/99/563036599.db2.gz KGHGMUBHFANXGE-BSRJHKFKSA-N 0 2 426.469 1.694 1 0 IDAFLN CC(C)C[C@H](NC(=O)C=C(O)c1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026752711 563036600 /nfs/dbraw/zinc/03/66/00/563036600.db2.gz KGHGMUBHFANXGE-BSRJHKFKSA-N 0 2 426.469 1.694 1 0 IDAFLN CN(Cc1[nH]c2ccc(N)cc2[nH+]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2 ZINC000026937674 563037909 /nfs/dbraw/zinc/03/79/09/563037909.db2.gz WROXHVSHXXRRGE-SFHVURJKSA-N 0 2 436.472 1.645 1 0 IDAFLN CC(C)=CCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000034090848 563085558 /nfs/dbraw/zinc/08/55/58/563085558.db2.gz KERNFBKJVCJDJV-UHFFFAOYSA-N 0 2 439.447 1.448 1 0 IDAFLN CC[N@@H+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C(=O)[O-] ZINC000095592738 563190585 /nfs/dbraw/zinc/19/05/85/563190585.db2.gz YXAOKAQEEYOMRQ-OAHLLOKOSA-N 0 2 433.436 1.777 1 0 IDAFLN CC[N@H+]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C(=O)[O-] ZINC000095592738 563190586 /nfs/dbraw/zinc/19/05/86/563190586.db2.gz YXAOKAQEEYOMRQ-OAHLLOKOSA-N 0 2 433.436 1.777 1 0 IDAFLN COc1c(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(O)c-2c1=O ZINC000059586273 291323668 /nfs/dbraw/zinc/32/36/68/291323668.db2.gz CCNUKPORZXBKQS-HAPDRCTDSA-N 0 2 446.408 1.086 1 0 biogenic,in-vitro IDAFLN O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000008829261 562964601 /nfs/dbraw/zinc/96/46/01/562964601.db2.gz XLDGEEWAVVVKQN-LLVKDONJSA-N 0 2 428.495 1.603 1 0 IDAFLN O=c1[nH]/c(=C\c2ccc(OCCCc3cccnc3)cc2)c(=O)[nH]/c1=C\c1nccs1 ZINC000013817064 563009392 /nfs/dbraw/zinc/00/93/92/563009392.db2.gz KSNMKXIQIDGPRF-AXPXABNXSA-N 0 2 432.505 1.584 1 0 IDAFLN O=C(O)c1cn(C2CC2)c2nc(N3CCC(n4cc(CO)nn4)CC3)c(F)cc2c1=O ZINC000049054211 563137164 /nfs/dbraw/zinc/13/71/64/563137164.db2.gz BXJMLYBTFFNNTE-UHFFFAOYSA-N 0 2 428.424 1.494 1 0 IDAFLN CC(C)CNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccc(C(=O)[O-])cc2)C[C@@H](CO)O1 ZINC000061895692 563147176 /nfs/dbraw/zinc/14/71/76/563147176.db2.gz MKXHVTXLYFSAOW-ZWKOTPCHSA-N 0 2 440.504 1.984 3 0 IDAFLN CC(C)CNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccc(C(=O)[O-])cc2)C[C@@H](CO)O1 ZINC000061895692 563147177 /nfs/dbraw/zinc/14/71/77/563147177.db2.gz MKXHVTXLYFSAOW-ZWKOTPCHSA-N 0 2 440.504 1.984 3 0 IDAFLN Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c([C@H]1C=CCCC1)c(O)n3Cc1ccccc1 ZINC000034090849 563085551 /nfs/dbraw/zinc/08/55/51/563085551.db2.gz YRBKYAKALXXPPA-HNNXBMFYSA-N 0 2 433.468 1.624 1 0 IDAFLN CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000003794406 562937997 /nfs/dbraw/zinc/93/79/97/562937997.db2.gz WKAFHMQHWQPVLN-BZSNNMDCSA-N 0 2 443.481 1.387 1 0 IDAFLN CC[C@@H]([NH2+][C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000003794406 562937998 /nfs/dbraw/zinc/93/79/98/562937998.db2.gz WKAFHMQHWQPVLN-BZSNNMDCSA-N 0 2 443.481 1.387 1 0 IDAFLN O=c1[nH]/c(=C\c2ccc(OCCCc3cccnc3)cn2)c(=O)[nH]/c1=C\c1ccccc1 ZINC000013817068 563009440 /nfs/dbraw/zinc/00/94/40/563009440.db2.gz WIKWBAPCGSAZJU-VMTNTFKOSA-N 0 2 426.476 1.522 1 0 IDAFLN O=c1cnn(-c2ccc(S(=O)(=O)NCc3ccccc3Cl)c(Cl)c2)c(=O)[nH]1 ZINC000026021259 563028634 /nfs/dbraw/zinc/02/86/34/563028634.db2.gz IXBSGEXTPAFMJH-UHFFFAOYSA-N 0 2 427.269 1.706 1 0 IDAFLN O=Cc1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 ZINC000049068104 563137449 /nfs/dbraw/zinc/13/74/49/563137449.db2.gz UVRDBYCTYIOLMI-UHFFFAOYSA-N 0 2 426.408 1.814 1 0 IDAFLN COc1cc(=O)c2c(O)c(O[C@@H]3O[C@](C)(O)C[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc-2c1 ZINC000095913545 291323735 /nfs/dbraw/zinc/32/37/35/291323735.db2.gz NRZJKIBAKVYSDO-YFNREYABSA-N 0 2 446.408 1.435 1 0 biogenic,in-vitro IDAFLN C[C@@](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1 ZINC000013807812 563008572 /nfs/dbraw/zinc/00/85/72/563008572.db2.gz RBWOXWHYYOMFDY-JTSKRJEESA-N 0 2 427.505 1.990 1 0 IDAFLN C[C@](CCCCn1c[nH+]c2c1NC=NC[C@@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1 ZINC000013807814 563008590 /nfs/dbraw/zinc/00/85/90/563008590.db2.gz RBWOXWHYYOMFDY-HTAPYJJXSA-N 0 2 427.505 1.990 1 0 IDAFLN CC(C)C[C@H](NC(=O)C=C(O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O ZINC000026752314 563036603 /nfs/dbraw/zinc/03/66/03/563036603.db2.gz YWBHFKDQAJYPNQ-BSRJHKFKSA-N 0 2 426.469 1.694 1 0 IDAFLN CCCOc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1nc(CC)c(F)c(=O)[nH]1 ZINC000073159181 563169289 /nfs/dbraw/zinc/16/92/89/563169289.db2.gz MMOIQVJIHPNAIU-UHFFFAOYSA-N 0 2 438.525 1.863 1 0 in-vitro IDAFLN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCOC(C)=O)CC3)cc21 ZINC000027885687 563047973 /nfs/dbraw/zinc/04/79/73/563047973.db2.gz NFPBEEDXIKGZBL-UHFFFAOYSA-N 0 2 435.408 1.638 1 0 IDAFLN CCCCc1ccc(OCC[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)N2NCCC[C@H]2C(=O)NC)cc1 ZINC000029468640 563080550 /nfs/dbraw/zinc/08/05/50/563080550.db2.gz AWCXQBIUITTYEE-UXPWSPDFSA-N 0 2 448.564 1.471 1 0 IDAFLN O=c1[nH]/c(=C\c2ccccn2)c(=O)[nH]/c1=C\c1ccc(OCCCc2cccnc2)cc1 ZINC000003955592 562939853 /nfs/dbraw/zinc/93/98/53/562939853.db2.gz BJERXUSOIKLRIV-OZKZUFLSSA-N 0 2 426.476 1.522 1 0 IDAFLN O=c1c(C(c2ccccc2)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000008829260 562964618 /nfs/dbraw/zinc/96/46/18/562964618.db2.gz XLDGEEWAVVVKQN-NSHDSACASA-N 0 2 428.495 1.603 1 0 IDAFLN CN(Cc1[nH]c2c(cccc2N)[nH+]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2 ZINC000026847611 563037709 /nfs/dbraw/zinc/03/77/09/563037709.db2.gz JQYCFEBYEBNEHP-KRWDZBQOSA-N 0 2 436.472 1.645 1 0 IDAFLN Cn1nnnc1SC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 ZINC000028819204 563065165 /nfs/dbraw/zinc/06/51/65/563065165.db2.gz YWGJXXJQRLXEBC-UHFFFAOYSA-N 0 2 434.428 1.817 1 0 IDAFLN CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc32)C(=O)C1=O ZINC000034820446 563088064 /nfs/dbraw/zinc/08/80/64/563088064.db2.gz NJLOOHYIZKBYNA-UHFFFAOYSA-N 0 2 437.431 1.600 1 0 IDAFLN C[C@H]1COc2c(NCCCn3ccnc3)c(F)c(N)c3c(=O)c(-c4nn[nH]n4)cn1c23 ZINC000043203724 563119556 /nfs/dbraw/zinc/11/95/56/563119556.db2.gz PGGOXLGRXYEHIB-JTQLQIEISA-N 0 2 425.428 1.555 1 0 IDAFLN C[C@@](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1 ZINC000013807816 563008605 /nfs/dbraw/zinc/00/86/05/563008605.db2.gz RBWOXWHYYOMFDY-VGSWGCGISA-N 0 2 427.505 1.990 1 0 IDAFLN CN(Cc1[nH]c2c([nH+]1)CCCC2)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)[O-])N2 ZINC000026851558 563037841 /nfs/dbraw/zinc/03/78/41/563037841.db2.gz BOGKCCITBZWXSX-SFHVURJKSA-N 0 2 425.489 1.788 1 0 IDAFLN CCCc1c(O)n(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000034090821 563085521 /nfs/dbraw/zinc/08/55/21/563085521.db2.gz IUMSINCIRMQAQD-UHFFFAOYSA-N 0 2 429.864 1.406 1 0 IDAFLN NC(=O)c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1 ZINC000049055586 563137197 /nfs/dbraw/zinc/13/71/97/563137197.db2.gz OXBQZESNSKDCDS-UHFFFAOYSA-N 0 2 441.423 1.101 1 0 IDAFLN C[C@](CCCCn1c[nH+]c2c1NC=NC[C@H]2O)(C(=O)[O-])C(=O)NCCc1ccccc1 ZINC000013807818 563008653 /nfs/dbraw/zinc/00/86/53/563008653.db2.gz RBWOXWHYYOMFDY-VGOFRKELSA-N 0 2 427.505 1.990 1 0 IDAFLN O=C(CN1CCC[C@H](NS(=O)(=O)c2nc3cc(Cl)ccc3[nH]2)C1=O)N1CCCC1 ZINC000073167400 563169709 /nfs/dbraw/zinc/16/97/09/563169709.db2.gz WUESRISJSXUOKK-AWEZNQCLSA-N 0 2 439.925 1.108 1 0 IDAFLN CN(C)C(=O)C(F)(F)[C@H](c1ccc(Br)cc1)c1c(O)n(C)c(=O)n(C)c1=O ZINC000001654933 562923992 /nfs/dbraw/zinc/92/39/92/562923992.db2.gz JHYSCKGAWNRZPF-GFCCVEGCSA-N 0 2 446.248 1.923 1 0 IDAFLN Cn1ccccc1=[NH+][C@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1 ZINC000027523635 563042916 /nfs/dbraw/zinc/04/29/16/563042916.db2.gz FOWPRDSUIBHXGU-BOSXTWCSSA-O 0 2 441.533 1.296 1 0 IDAFLN Cn1c2nc3n(c2c(=O)n(C)c1=O)c(=O)c([C@@H]1C=CCCC1)c(O)n3Cc1ccccc1 ZINC000034090850 563085540 /nfs/dbraw/zinc/08/55/40/563085540.db2.gz YRBKYAKALXXPPA-OAHLLOKOSA-N 0 2 433.468 1.624 1 0 IDAFLN COCCn1c(=O)cc2[n-]n(CC[NH+]3CCOCC3)c(=O)c2c1COc1ccc(F)cc1 ZINC000064447340 563153235 /nfs/dbraw/zinc/15/32/35/563153235.db2.gz BHIJBNMXZGAWNV-UHFFFAOYSA-N 0 2 446.479 1.188 1 0 IDAFLN CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1NC(=O)CCN1CCOCC1 ZINC000073223615 563170882 /nfs/dbraw/zinc/17/08/82/563170882.db2.gz CLGCYNQGBOFRIU-UHFFFAOYSA-N 0 2 438.868 1.817 1 0 IDAFLN O=C([O-])C[C@H](NC(=O)CNC(=O)CCCc1ccc2c([nH+]1)NCCC2)c1cccnc1 ZINC000013436045 562985951 /nfs/dbraw/zinc/98/59/51/562985951.db2.gz BHDLQEOXHBGVFT-SFHVURJKSA-N 0 2 425.489 1.606 1 0 IDAFLN Cn1ccccc1=[NH+][C@H](C(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccccc1 ZINC000027523637 563042948 /nfs/dbraw/zinc/04/29/48/563042948.db2.gz FOWPRDSUIBHXGU-CLWJZODNSA-O 0 2 441.533 1.296 1 0 IDAFLN CNC(=O)[C@@H]1CCCNN1C(=O)[C@H](CCOc1ccc(C(C)C)cc1)[NH2+][C@H](C)C(=O)[O-] ZINC000029479479 563081055 /nfs/dbraw/zinc/08/10/55/563081055.db2.gz WLYMEGWHRCAYOJ-MNEFBYGVSA-N 0 2 434.537 1.252 1 0 IDAFLN CCCCc1c(O)n(Cc2ccc(F)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000034090829 563085555 /nfs/dbraw/zinc/08/55/55/563085555.db2.gz CTOPXJCOVKFHFO-UHFFFAOYSA-N 0 2 427.436 1.282 1 0 IDAFLN CN(C)C(=O)C(F)(F)[C@H](c1ccccc1Br)c1c(O)n(C)c(=O)n(C)c1=O ZINC000001654936 562923951 /nfs/dbraw/zinc/92/39/51/562923951.db2.gz XRAJUCPERLATGD-GFCCVEGCSA-N 0 2 446.248 1.923 1 0 IDAFLN O=C(NC[C@H]1CN(c2ccc(N3CCS(=O)(=O)CC3)c(F)c2)C(=O)O1)C(F)(F)F ZINC000011524751 562978859 /nfs/dbraw/zinc/97/88/59/562978859.db2.gz QNGRUDLOACFYPF-NSHDSACASA-N 0 2 439.387 1.064 1 0 IDAFLN CC(C)C[C@H](NC(=O)C=C(O)c1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000026752319 563036624 /nfs/dbraw/zinc/03/66/24/563036624.db2.gz YWBHFKDQAJYPNQ-IUKKYPGJSA-N 0 2 426.469 1.694 1 0 IDAFLN COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=Nn1c(n[nH]c(=O)c1=O)C2 ZINC000027209203 563040966 /nfs/dbraw/zinc/04/09/66/563040966.db2.gz NAKIEDSRXIKFHS-UHFFFAOYSA-N 0 2 443.257 1.916 1 0 IDAFLN CC(=O)OCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 ZINC000045285808 563128295 /nfs/dbraw/zinc/12/82/95/563128295.db2.gz JVQXRBOAKJNJIL-UHFFFAOYSA-N 0 2 431.420 1.385 1 0 IDAFLN CC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000013733502 563002017 /nfs/dbraw/zinc/00/20/17/563002017.db2.gz WKAFHMQHWQPVLN-FGTMMUONSA-N 0 2 443.481 1.387 1 0 IDAFLN CC[C@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000013733502 563002018 /nfs/dbraw/zinc/00/20/18/563002018.db2.gz WKAFHMQHWQPVLN-FGTMMUONSA-N 0 2 443.481 1.387 1 0 IDAFLN O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1nc2cc(C(F)(F)F)cc(Cl)c2[nH]1 ZINC000073221334 563170602 /nfs/dbraw/zinc/17/06/02/563170602.db2.gz OSPYNOOWXPVLCJ-QJPTWQEYSA-N 0 2 446.769 1.393 1 0 IDAFLN COc1c(O)c2c(=O)cc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)cc-2oc1-c1ccc(O)cc1 ZINC000059768018 291323576 /nfs/dbraw/zinc/32/35/76/291323576.db2.gz BIFYEBAZZKWGEE-XWWUPDIOSA-N 0 2 446.408 1.086 1 0 biogenic,in-vitro IDAFLN CC(C)C[C@H](NC(=O)CC(=O)c1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000026752716 563036632 /nfs/dbraw/zinc/03/66/32/563036632.db2.gz KGHGMUBHFANXGE-IUKKYPGJSA-N 0 2 426.469 1.694 1 0 IDAFLN CC(C)C[C@H](NC(=O)C=C(O)c1cccc2ccccc21)C(=O)N[C@H]1CC(=O)O[C@H]1O ZINC000026752716 563036634 /nfs/dbraw/zinc/03/66/34/563036634.db2.gz KGHGMUBHFANXGE-IUKKYPGJSA-N 0 2 426.469 1.694 1 0 IDAFLN CCCCc1c(O)n(Cc2ccc(Cl)cc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000034090832 563085568 /nfs/dbraw/zinc/08/55/68/563085568.db2.gz KTBNOBIWGBBIRZ-UHFFFAOYSA-N 0 2 443.891 1.797 1 0 IDAFLN CC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@@](=O)([O-])O ZINC000013733504 563002031 /nfs/dbraw/zinc/00/20/31/563002031.db2.gz WKAFHMQHWQPVLN-SQNIBIBYSA-N 0 2 443.481 1.387 1 0 IDAFLN CC[C@@H]([NH2+][C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)[P@](=O)([O-])O ZINC000013733504 563002032 /nfs/dbraw/zinc/00/20/32/563002032.db2.gz WKAFHMQHWQPVLN-SQNIBIBYSA-N 0 2 443.481 1.387 1 0 IDAFLN CC(=O)Oc1ccccc1C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)c1ccccc1O ZINC000040379653 563099477 /nfs/dbraw/zinc/09/94/77/563099477.db2.gz HBQHNSGCOIFBPN-MTQWCTHYSA-N 0 2 428.393 1.866 1 0 IDAFLN Nn1c(CS(=O)(=O)c2c[nH]cc2S(=O)(=O)c2ccc(Cl)cc2)n[nH]c1=S ZINC000043010775 563116418 /nfs/dbraw/zinc/11/64/18/563116418.db2.gz ZEQTYXZTFVRFHI-UHFFFAOYSA-N 0 2 433.924 1.443 1 0 IDAFLN COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1 ZINC000066259842 563160704 /nfs/dbraw/zinc/16/07/04/563160704.db2.gz NUFNGCDVYZKSKE-HOHGHBTGSA-N 0 2 446.408 1.086 1 0 IDAFLN O=C1O/C(=C\Cn2c(=O)[nH]c(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 ZINC000072173438 563165213 /nfs/dbraw/zinc/16/52/13/563165213.db2.gz ITGJVFFZQYXZFE-BOPFTXTBSA-N 0 2 449.419 1.311 1 0 IDAFLN