smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+]1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O[C@@H]2O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc13 ZINC000002509757 1072629811 /nfs/dbraw/zinc/62/98/11/1072629811.db2.gz YQAUTKINOXBFCA-NMMWRFRPSA-N 0 1 433.501 0.646 40 0 ICABMN Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](N)CO)ccc12 ZINC000002517192 555785582 /nfs/dbraw/zinc/78/55/82/555785582.db2.gz IZBGRBDFCWTGBH-ROUUACIJSA-N 0 1 425.441 0.793 40 0 ICABMN NC(=[NH2+])NCCC[C@H](NC(=O)c1ccc2ccccc2c1[O-])C(=O)N1CCC[C@H]1C(N)=O ZINC000003809190 557529660 /nfs/dbraw/zinc/52/96/60/557529660.db2.gz SKYWIMYOGAWOMB-IRXDYDNUSA-N 0 1 440.504 0.383 40 0 in-vitro ICABMN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](NC(=S)SCc2ccccc2)[C@H]1O ZINC000004822973 556013422 /nfs/dbraw/zinc/01/34/22/556013422.db2.gz AEYRIHZIRFACRE-RKCSVJPLSA-N 0 1 432.531 0.836 40 0 ICABMN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](NC(=S)SCc2ccccc2)[C@H]1O ZINC000004822979 556013357 /nfs/dbraw/zinc/01/33/57/556013357.db2.gz AEYRIHZIRFACRE-DIGLBZAJSA-N 0 1 432.531 0.836 40 0 ICABMN Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](NC(=S)SCc2ccccc2)[C@H]1O ZINC000004822986 556013354 /nfs/dbraw/zinc/01/33/54/556013354.db2.gz AEYRIHZIRFACRE-LGIULTMTSA-N 0 1 432.531 0.836 40 0 ICABMN Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@H](NC(=S)SCc2ccccc2)[C@H]1O ZINC000004822992 556013341 /nfs/dbraw/zinc/01/33/41/556013341.db2.gz AEYRIHZIRFACRE-GNNTXSLPSA-N 0 1 432.531 0.836 40 0 ICABMN CCOC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000004879773 556017251 /nfs/dbraw/zinc/01/72/51/556017251.db2.gz LCPBDTUJBHIRIS-INIZCTEOSA-N 0 1 431.449 0.043 40 0 ICABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@@H]2C[C@@H]3Cn2cc(CO)nn2)CC1 ZINC000008254132 557050474 /nfs/dbraw/zinc/05/04/74/557050474.db2.gz VHWUWEVIMLHHOD-RLLQIKCJSA-N 0 1 440.548 0.838 40 0 biogenic,in-vitro ICABMN COc1ccccc1N1CCN(C(=O)[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3Cn2cc(CO)nn2)CC1 ZINC000008254136 291314658 /nfs/dbraw/zinc/31/46/58/291314658.db2.gz VHWUWEVIMLHHOD-SXLOBPIMSA-N 0 1 440.548 0.838 40 0 biogenic,in-vitro ICABMN COc1ccc(-c2cn(C[C@H]3C[C@@H]4CC[N@H+]3C[C@@H]4C(=O)NCCNC(C)=O)nn2)cc1 ZINC000008299062 291313792 /nfs/dbraw/zinc/31/37/92/291313792.db2.gz YKMWREQRRVZKRI-NSHGMRRFSA-N 0 1 426.521 0.916 40 0 biogenic,in-vitro ICABMN CC(=O)NCCNC(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 ZINC000008299073 291310592 /nfs/dbraw/zinc/31/05/92/291310592.db2.gz MIPUQHSQWFNHOI-DSKINZAPSA-N 0 1 426.521 0.820 40 0 biogenic,in-vitro ICABMN COc1cc(O)c2c(=O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc2c1 ZINC000008382359 291313340 /nfs/dbraw/zinc/31/33/40/291313340.db2.gz NCWUWWMZUSHZKJ-MIUGBVLSSA-N 0 1 446.408 0.353 40 0 biogenic,in-vitro ICABMN COc1cc(=O)c2c(O)cc(-c3ccccc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)oc-2c1 ZINC000008382359 291313334 /nfs/dbraw/zinc/31/33/34/291313334.db2.gz NCWUWWMZUSHZKJ-MIUGBVLSSA-N 0 1 446.408 0.353 40 0 biogenic,in-vitro ICABMN O=C(C[C@@H]1O[C@H](CNCc2ccccn2)[C@@H](O)[C@H]1O)N1CCN(c2ccc(F)cc2)CC1 ZINC000008627144 291316276 /nfs/dbraw/zinc/31/62/76/291316276.db2.gz OXEOFLGTCAURAK-PABCKOPISA-N 0 1 444.507 0.538 40 0 biogenic,in-vitro ICABMN CCOC(=O)CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)CNC(=O)OCc1ccccc1 ZINC000008637566 556195416 /nfs/dbraw/zinc/19/54/16/556195416.db2.gz LCPBDTUJBHIRIS-MRXNPFEDSA-N 0 1 431.449 0.043 40 0 ICABMN COc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000008662730 569290100 /nfs/dbraw/zinc/29/01/00/569290100.db2.gz OFUWGCQDMVDLIR-VBVPVEISSA-N 0 1 446.408 0.353 40 0 in-man ICABMN COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)cc1)c2=O ZINC000008662731 569290022 /nfs/dbraw/zinc/29/00/22/569290022.db2.gz OFUWGCQDMVDLIR-IQQJEHGZSA-N 0 1 446.408 0.353 40 0 in-man ICABMN COc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000008662732 569290076 /nfs/dbraw/zinc/29/00/76/569290076.db2.gz OFUWGCQDMVDLIR-NKRQLCBBSA-N 0 1 446.408 0.353 40 0 endogenous,in-man ICABMN COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000008662733 569290007 /nfs/dbraw/zinc/29/00/07/569290007.db2.gz OFUWGCQDMVDLIR-LOONRQLCSA-N 0 1 446.408 0.353 40 0 endogenous,in-man ICABMN COCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1(N[C@H]2CCC(N)=O)c2cc(Cl)ccc2NC1=O ZINC000008970818 556237620 /nfs/dbraw/zinc/23/76/20/556237620.db2.gz NUZGAAJRLNCEEO-XCGRYBKZSA-N 0 1 434.880 0.362 40 0 ICABMN COCCCN1C(=O)[C@H]2[C@@H](CCC(N)=O)N[C@]3(c4cc(Cl)ccc4NC3=O)[C@@H]2C1=O ZINC000008970822 556237579 /nfs/dbraw/zinc/23/75/79/556237579.db2.gz NUZGAAJRLNCEEO-WJCADGGCSA-N 0 1 434.880 0.362 40 0 ICABMN COc1cc(O)c2c(c1)occ(-c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000011666641 557231635 /nfs/dbraw/zinc/23/16/35/557231635.db2.gz OFUWGCQDMVDLIR-CNPJFBIHSA-N 0 1 446.408 0.353 40 0 endogenous,in-man ICABMN COc1cc(O)c2c(c1)occ(-c1ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)cc1)c2=O ZINC000011666642 557231656 /nfs/dbraw/zinc/23/16/56/557231656.db2.gz OFUWGCQDMVDLIR-XCTOGPPJSA-N 0 1 446.408 0.353 40 0 endogenous,in-man ICABMN O=C(NCCCS(=O)(=O)N1CCN(c2ncccn2)CC1)c1n[nH]c2ccccc21 ZINC000012067832 569264676 /nfs/dbraw/zinc/26/46/76/569264676.db2.gz JFVDMUOCSDGZQS-UHFFFAOYSA-N 0 1 429.506 0.625 40 0 ICABMN COC(=O)CC(=Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(=O)NCCO ZINC000012324128 522742199 /nfs/dbraw/zinc/74/21/99/522742199.db2.gz RLFXFPNDGPVXMZ-WJDWOHSUSA-N 0 1 449.489 0.472 40 0 ICABMN CC(=O)N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccc(OC(F)(F)F)cc3)[C@@H]2O)CC1 ZINC000012483096 519591281 /nfs/dbraw/zinc/59/12/81/519591281.db2.gz PWNDBFKJQHJEAS-IEWDOMPSSA-N 0 1 445.438 0.692 40 0 biogenic,in-vitro ICABMN CCN1C(=O)C[C@@H](N2CCC(C3CCN(S(=O)(=O)N4CCCC4)CC3)CC2)C1=O ZINC000015084303 556501886 /nfs/dbraw/zinc/50/18/86/556501886.db2.gz GNESNGOWWPNSGP-GOSISDBHSA-N 0 1 426.583 0.898 40 0 ICABMN NC(=O)C1CCN(C(=O)[C@H]2C[N@H+]3CC[C@H]2C[C@@H]3Cn2cc(-c3cccc(N)c3)nn2)CC1 ZINC000015672378 291316071 /nfs/dbraw/zinc/31/60/71/291316071.db2.gz URPQZJAUJLTZMU-DBVUQKKJSA-N 0 1 437.548 0.962 40 0 biogenic,in-vitro ICABMN C[C@@]1(C(=O)c2ccccc2N)[C@H](C(=O)N2CCOCC2)[C@@H]1C(=O)NCCN1CCCC1 ZINC000019575375 556814661 /nfs/dbraw/zinc/81/46/61/556814661.db2.gz KZWWEQQLNYRYOS-MSYCTHLASA-N 0 1 428.533 0.775 40 0 ICABMN CN(Cc1ccc(C[N@H+]2CCc3nc(-c4cnccn4)[n-]c(=O)c3CC2)o1)S(C)(=O)=O ZINC000019586439 556823198 /nfs/dbraw/zinc/82/31/98/556823198.db2.gz BILHOGPDVSXSGL-UHFFFAOYSA-N 0 1 444.517 0.812 40 0 ICABMN CN(Cc1ccc(C[N@@H+]2CCc3nc(-c4cnccn4)[n-]c(=O)c3CC2)o1)S(C)(=O)=O ZINC000019586439 556823194 /nfs/dbraw/zinc/82/31/94/556823194.db2.gz BILHOGPDVSXSGL-UHFFFAOYSA-N 0 1 444.517 0.812 40 0 ICABMN CN1CCN(c2ncc(S(C)(=O)=O)c(C3CCN(C(=O)c4ccn[nH]4)CC3)n2)CC1 ZINC000019590133 556824825 /nfs/dbraw/zinc/82/48/25/556824825.db2.gz BXVLZBIUOAPZSW-UHFFFAOYSA-N 0 1 433.538 0.375 40 0 ICABMN COc1ncc([C@]2(O)CC[C@H]3CN(Cc4cnc(N5CCOCC5)nc4)C[C@H]32)c(OC)n1 ZINC000019594865 556830268 /nfs/dbraw/zinc/83/02/68/556830268.db2.gz BBLFNZDQLITSHA-AQOAWAETSA-N 0 1 442.520 0.850 40 0 ICABMN CC1CCN(CC(=O)NCCc2nc(N3CCOCC3)ncc2C(=O)N2CCCC2)CC1 ZINC000019697757 556855512 /nfs/dbraw/zinc/85/55/12/556855512.db2.gz SCXDWYWUIORPMT-UHFFFAOYSA-N 0 1 444.580 0.940 40 0 ICABMN CCOc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)CN2CCN(CC)CC2)cc1 ZINC000019818691 556921737 /nfs/dbraw/zinc/92/17/37/556921737.db2.gz PYYZXBXPINGXCE-IBGZPJMESA-N 0 1 431.537 0.378 40 0 ICABMN CCOc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)CN2CCN(CC)CC2)cc1 ZINC000019818692 556921763 /nfs/dbraw/zinc/92/17/63/556921763.db2.gz PYYZXBXPINGXCE-LJQANCHMSA-N 0 1 431.537 0.378 40 0 ICABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2ccc(C)c(Cl)c2)CC1 ZINC000019818723 556921631 /nfs/dbraw/zinc/92/16/31/556921631.db2.gz XAFOZODGXYIQNL-SFHVURJKSA-N 0 1 435.956 0.942 40 0 ICABMN CCN1CCN(CC(=O)N2CCNC(=O)[C@H]2CC(=O)Nc2ccc(C)c(Cl)c2)CC1 ZINC000019818724 556921675 /nfs/dbraw/zinc/92/16/75/556921675.db2.gz XAFOZODGXYIQNL-GOSISDBHSA-N 0 1 435.956 0.942 40 0 ICABMN CCN1CCN([C@@H](c2nnnn2CCOC)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019973380 557511661 /nfs/dbraw/zinc/51/16/61/557511661.db2.gz RMZUKIIBACZYNK-LJQANCHMSA-N 0 1 441.492 0.617 40 0 ICABMN CCN1CCN([C@H](c2nnnn2CCOC)c2cc3cc4c(cc3[nH]c2=O)OCO4)CC1 ZINC000019973381 557511693 /nfs/dbraw/zinc/51/16/93/557511693.db2.gz RMZUKIIBACZYNK-IBGZPJMESA-N 0 1 441.492 0.617 40 0 ICABMN COc1ccccc1N1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccncc3)[C@@H]2O)CC1 ZINC000020463826 524562986 /nfs/dbraw/zinc/56/29/86/524562986.db2.gz YRNLUHYQHIKWCG-FWKCKQQBSA-N 0 1 426.517 0.855 40 0 biogenic,in-vitro ICABMN CN(CCc1ccccc1)[C@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020465785 522956732 /nfs/dbraw/zinc/95/67/32/522956732.db2.gz OAFVYMQCMWRKBG-IVAOSVALSA-N 0 1 438.521 0.768 40 0 biogenic,in-vitro ICABMN CN(CCc1ccccn1)[C@H]1[C@@H](CNS(=O)(=O)c2cccs2)O[C@@H](CO)[C@H]1O ZINC000020465869 522965726 /nfs/dbraw/zinc/96/57/26/522965726.db2.gz NOJWAJOEAMURLF-MXSMSXNCSA-N 0 1 427.548 0.085 40 0 biogenic,in-vitro ICABMN CN(CCc1ccccn1)[C@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)O[C@@H](CO)[C@H]1O ZINC000020465875 522964761 /nfs/dbraw/zinc/96/47/61/522964761.db2.gz RDUKKZYGMBRTNQ-FUMNGEBKSA-N 0 1 439.509 0.163 40 0 biogenic,in-vitro ICABMN Cc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)cc1 ZINC000020465881 525577479 /nfs/dbraw/zinc/57/74/79/525577479.db2.gz RYGWLXFEDYTBCQ-IVAOSVALSA-N 0 1 435.546 0.332 40 0 biogenic,in-vitro ICABMN COc1cccc(NC(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)CCc2ccccn2)c1 ZINC000020465903 526192054 /nfs/dbraw/zinc/19/20/54/526192054.db2.gz QXJJUDAFIIQPOT-IVAOSVALSA-N 0 1 430.505 0.875 40 0 biogenic,in-vitro ICABMN COc1ccc(S(=O)(=O)NCCCN2CCN(C)CC2)cc1C(=O)N1CCOCC1 ZINC000022829884 557271054 /nfs/dbraw/zinc/27/10/54/557271054.db2.gz MWJJDRJSQNTMBW-UHFFFAOYSA-N 0 1 440.566 0.083 40 0 ICABMN COc1ccc(S(=O)(=O)NCCN2CCN(C)CC2)cc1I ZINC000022935042 557051974 /nfs/dbraw/zinc/05/19/74/557051974.db2.gz ZXFTZOVGCHMGRQ-UHFFFAOYSA-N 0 1 439.319 0.826 40 0 ICABMN NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000026816297 557508170 /nfs/dbraw/zinc/50/81/70/557508170.db2.gz QLVGCLALYCJYMZ-BRTIUOKESA-N 0 1 446.891 0.505 40 0 ICABMN NC(=O)CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000026816616 557508086 /nfs/dbraw/zinc/50/80/86/557508086.db2.gz IHORFNLQKOWMTR-NHBSZSFCSA-N 0 1 446.891 0.505 40 0 ICABMN COc1ccc(S(=O)(=O)NC[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2N(C)Cc2ccccc2)cc1 ZINC000030879700 291314268 /nfs/dbraw/zinc/31/42/68/291314268.db2.gz RUTOXJIHETVKJC-IVAOSVALSA-N 0 1 436.530 0.595 40 0 biogenic,in-vitro ICABMN COc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCOCC2)N3C)cc1 ZINC000035442501 524037608 /nfs/dbraw/zinc/03/76/08/524037608.db2.gz JQLGJSZODRLPFH-DWLFOUALSA-N 0 1 430.549 0.707 40 0 biogenic,in-vitro ICABMN CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCC(C(N)=O)CC4)n3)c(C)n2)CC1 ZINC000040389122 556636892 /nfs/dbraw/zinc/63/68/92/556636892.db2.gz IWEJZAIJDDFIOS-UHFFFAOYSA-N 0 1 426.525 0.379 40 0 ICABMN COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1 ZINC000045495510 291313803 /nfs/dbraw/zinc/31/38/03/291313803.db2.gz NLZCOTZRUWYPTP-WHCFWRGISA-N 0 1 446.408 0.353 40 0 biogenic,in-vitro ICABMN O=C(c1ccc2c(c1)nc1n(c2=O)CCN(Cc2ccccc2)CC1)N(CCO)CCO ZINC000057761863 557261880 /nfs/dbraw/zinc/26/18/80/557261880.db2.gz FEPUMNIAWZBJAT-UHFFFAOYSA-N 0 1 436.512 0.882 40 0 ICABMN Cc1ccc(=O)n(CC2(O)C[C@H]3CC[C@@H](C2)N3Cc2cnc(N3CCOCC3)nc2)n1 ZINC000072394808 556966153 /nfs/dbraw/zinc/96/61/53/556966153.db2.gz XQFSXSABCFKOHI-QIDMFYOTSA-N 0 1 426.521 0.736 40 0 ICABMN C[C@]12CN(C(=O)CNC(=O)[C@H](N)Cc3ccccc3)C[C@H]1NC(=O)c1ccccc1C2=O ZINC000072395037 556966458 /nfs/dbraw/zinc/96/64/58/556966458.db2.gz 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