smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000004522251 552462638 /nfs/dbraw/zinc/46/26/38/552462638.db2.gz FHYLEDMLGHEIIR-MYGYKHERSA-N 0 1 509.585 0.030 40 0 KCABMN CCCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000004522252 552462602 /nfs/dbraw/zinc/46/26/02/552462602.db2.gz FHYLEDMLGHEIIR-RQUKQETFSA-N 0 1 509.585 0.030 40 0 KCABMN CCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000004522253 552462660 /nfs/dbraw/zinc/46/26/60/552462660.db2.gz FHYLEDMLGHEIIR-YNWKUBOOSA-N 0 1 509.585 0.030 40 0 KCABMN CCCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000004522255 552462642 /nfs/dbraw/zinc/46/26/42/552462642.db2.gz FHYLEDMLGHEIIR-URZNZNTCSA-N 0 1 509.585 0.030 40 0 KCABMN CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 ZINC000004522270 552462663 /nfs/dbraw/zinc/46/26/63/552462663.db2.gz OJHTUVULHMNGSM-QZUCXDRTSA-N 0 1 517.564 0.029 40 0 KCABMN CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 ZINC000004522271 552462687 /nfs/dbraw/zinc/46/26/87/552462687.db2.gz OJHTUVULHMNGSM-LCNLMQJVSA-N 0 1 517.564 0.029 40 0 KCABMN CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 ZINC000004522272 552462683 /nfs/dbraw/zinc/46/26/83/552462683.db2.gz OJHTUVULHMNGSM-VFMKGFAKSA-N 0 1 517.564 0.029 40 0 KCABMN CC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]1Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1 ZINC000004522273 552462621 /nfs/dbraw/zinc/46/26/21/552462621.db2.gz OJHTUVULHMNGSM-CFNVJGFXSA-N 0 1 517.564 0.029 40 0 KCABMN CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@@H](C)O)[C@@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000004707078 552472256 /nfs/dbraw/zinc/47/22/56/552472256.db2.gz WVIUOSJLUCTGFK-FSNRHHRGSA-N 0 1 558.632 0.755 40 0 in-vitro KCABMN CC(=O)c1cccc(N[C@@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000004707080 552472267 /nfs/dbraw/zinc/47/22/67/552472267.db2.gz WVIUOSJLUCTGFK-SLHPWURRSA-N 0 1 558.632 0.755 40 0 in-vitro KCABMN CC(=O)c1cccc(N[C@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@@H](C)O)[C@@](C)(O)[C@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000004707081 552472353 /nfs/dbraw/zinc/47/23/53/552472353.db2.gz WVIUOSJLUCTGFK-UNDXZGRASA-N 0 1 558.632 0.755 40 0 in-vitro KCABMN CC(=O)c1cccc(N[C@H]2[C@H](N)[C@](NC(=O)N(C)C)([C@@H](C)O)[C@@](C)(O)[C@@]2(O)COC(=O)c2c(C)cccc2O)c1 ZINC000004707082 552472331 /nfs/dbraw/zinc/47/23/31/552472331.db2.gz WVIUOSJLUCTGFK-SOIMKPRRSA-N 0 1 558.632 0.755 40 0 in-vitro KCABMN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004896973 552489057 /nfs/dbraw/zinc/48/90/57/552489057.db2.gz VOHGRTHQQIQTIX-XDWAVFMPSA-N 0 1 501.510 0.189 40 0 KCABMN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000004896975 552489008 /nfs/dbraw/zinc/48/90/08/552489008.db2.gz VOHGRTHQQIQTIX-ALGQRKQJSA-N 0 1 501.510 0.189 40 0 KCABMN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004896976 552489037 /nfs/dbraw/zinc/48/90/37/552489037.db2.gz VOHGRTHQQIQTIX-FDKIHUSFSA-N 0 1 501.510 0.189 40 0 KCABMN CC(=O)OC[C@@H]1O[C@@H](OC(C)=O)[C@@H](NS(=O)(=O)Cc2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004896978 552489064 /nfs/dbraw/zinc/48/90/64/552489064.db2.gz VOHGRTHQQIQTIX-WRTQPQOASA-N 0 1 501.510 0.189 40 0 KCABMN CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004963055 552490586 /nfs/dbraw/zinc/49/05/86/552490586.db2.gz HPIICOQIALJMHR-ADVQIIOHSA-N 0 1 558.755 0.024 40 0 KCABMN CC(=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004963056 552490552 /nfs/dbraw/zinc/49/05/52/552490552.db2.gz HPIICOQIALJMHR-SQCNAZHOSA-N 0 1 558.755 0.024 40 0 KCABMN CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004963058 552490600 /nfs/dbraw/zinc/49/06/00/552490600.db2.gz HPIICOQIALJMHR-HAFSJTIUSA-N 0 1 558.755 0.024 40 0 KCABMN CC(=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](NC(=O)C(Cl)(Cl)Cl)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000004963059 552490522 /nfs/dbraw/zinc/49/05/22/552490522.db2.gz HPIICOQIALJMHR-JHZZJYKESA-N 0 1 558.755 0.024 40 0 KCABMN CS(=O)(=O)C=c1[nH]c2nnc(CCCCCCCc3nnc4n3C(=O)C(CS(C)(=O)=O)=N4)n2c1=O ZINC000006017645 552520258 /nfs/dbraw/zinc/52/02/58/552520258.db2.gz ILLSAKAQRZKXAU-UHFFFAOYSA-N 0 1 524.585 0.147 40 0 KCABMN CCOC(=O)[C@@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](N)COCc1ccccc1 ZINC000006547556 552600718 /nfs/dbraw/zinc/60/07/18/552600718.db2.gz UYJOHZFZGTXEEC-FAYOUJPWSA-N 0 1 570.643 0.721 40 0 KCABMN CCOC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](N)COCc1ccccc1 ZINC000006547557 552600706 /nfs/dbraw/zinc/60/07/06/552600706.db2.gz UYJOHZFZGTXEEC-DVJXIFHOSA-N 0 1 570.643 0.721 40 0 KCABMN CCOC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](N)COCc1ccccc1 ZINC000006547733 552600698 /nfs/dbraw/zinc/60/06/98/552600698.db2.gz UYJOHZFZGTXEEC-WNXIRNOKSA-N 0 1 570.643 0.721 40 0 KCABMN CCOC(=O)[C@H](C)NC(=O)[C@H](CC(=O)OCc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@H](N)COCc1ccccc1 ZINC000006547734 552600727 /nfs/dbraw/zinc/60/07/27/552600727.db2.gz UYJOHZFZGTXEEC-JDBUVZGPSA-N 0 1 570.643 0.721 40 0 KCABMN CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000014953444 553522421 /nfs/dbraw/zinc/52/24/21/553522421.db2.gz JAKBYSTWCHUQOK-NDBXHCKUSA-N 0 1 535.645 0.799 40 0 in-vivo KCABMN N[C@H]1Nc2ccccc2[C@@]1(N)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000031165105 553861223 /nfs/dbraw/zinc/86/12/23/553861223.db2.gz KNSDITCTAHCCEB-XHYXOJEOSA-N 0 1 512.614 0.894 40 0 biogenic,in-vitro KCABMN NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000053050410 554329713 /nfs/dbraw/zinc/32/97/13/554329713.db2.gz LSQXZIUREIDSHZ-XQUALCHDSA-N 0 1 521.618 0.457 40 0 in-vivo KCABMN NC(=O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000067847953 554533826 /nfs/dbraw/zinc/53/38/26/554533826.db2.gz HWGSOAJXZHSMGE-PMVMPFDFSA-N 0 1 520.590 0.063 40 0 KCABMN CC(C)C[C@@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C ZINC000070665307 553596088 /nfs/dbraw/zinc/59/60/88/553596088.db2.gz RGJSHXRXZBWHJK-DNVJHFABSA-N 0 1 629.715 0.596 40 0 KCABMN CC(C)C[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C(=O)NCC(=O)OC(C)(C)C ZINC000070665311 553596092 /nfs/dbraw/zinc/59/60/92/553596092.db2.gz RGJSHXRXZBWHJK-ZLNRFVROSA-N 0 1 629.715 0.596 40 0 KCABMN Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@@H]3CCC(=O)N3)ccc12 ZINC000071788398 553638877 /nfs/dbraw/zinc/63/88/77/553638877.db2.gz MZUKTPVHFSNFMB-UFYCRDLUSA-N 0 1 520.546 0.760 40 0 KCABMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000084643467 553677614 /nfs/dbraw/zinc/67/76/14/553677614.db2.gz MVUYXNQARFGHMJ-DCSNJQJVSA-N 0 1 545.640 0.707 40 0 KCABMN C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085866842 553687176 /nfs/dbraw/zinc/68/71/76/553687176.db2.gz ICRZPMUCIXEABQ-KBCQWCIPSA-N 0 1 742.831 0.984 40 0 KCABMN C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(N)=O ZINC000085866850 553687018 /nfs/dbraw/zinc/68/70/18/553687018.db2.gz ICRZPMUCIXEABQ-QGTUIOLUSA-N 0 1 742.831 0.984 40 0 KCABMN C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000085866853 553687420 /nfs/dbraw/zinc/68/74/20/553687420.db2.gz ICRZPMUCIXEABQ-QKDIEKDRSA-N 0 1 742.831 0.984 40 0 KCABMN C[C@H](NC(=O)[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(N)=O ZINC000085866857 553687456 /nfs/dbraw/zinc/68/74/56/553687456.db2.gz ICRZPMUCIXEABQ-CCOBIDFTSA-N 0 1 742.831 0.984 40 0 KCABMN NC(=O)[C@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000087626897 553693395 /nfs/dbraw/zinc/69/33/95/553693395.db2.gz LSQXZIUREIDSHZ-KEZOAJOQSA-N 0 1 521.618 0.457 40 0 in-vivo KCABMN N[C@@H]1Nc2ccccc2[C@]1(N)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC1=O ZINC000094156253 291679495 /nfs/dbraw/zinc/67/94/95/291679495.db2.gz KNSDITCTAHCCEB-UZTKBXISSA-N 0 1 512.614 0.894 40 0 biogenic,in-vitro KCABMN NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000095535624 553702773 /nfs/dbraw/zinc/70/27/73/553702773.db2.gz LSQXZIUREIDSHZ-KIHHCIJBSA-N 0 1 521.618 0.457 40 0 in-vivo KCABMN CSCC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000100037021 554191214 /nfs/dbraw/zinc/19/12/14/554191214.db2.gz BVYRJPOXHJPIBE-SBFWRKJZSA-N 0 1 615.757 0.060 40 0 KCABMN CSCC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000100037023 554191250 /nfs/dbraw/zinc/19/12/50/554191250.db2.gz BVYRJPOXHJPIBE-QPXUXIHVSA-N 0 1 615.757 0.060 40 0 KCABMN CSCC[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000103450001 555420351 /nfs/dbraw/zinc/42/03/51/555420351.db2.gz BVYRJPOXHJPIBE-JLLPCOHGSA-N 0 1 615.757 0.060 40 0 KCABMN CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1)C(N)=O ZINC000103654503 555461351 /nfs/dbraw/zinc/46/13/51/555461351.db2.gz RBKYMAQIAMFDOE-CQJMVLFOSA-N 0 1 612.797 0.654 40 0 KCABMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(N)=O ZINC000103665392 555461706 /nfs/dbraw/zinc/46/17/06/555461706.db2.gz VLYCMDUDHSCSLX-VUVCYMEASA-N 0 1 530.025 0.624 40 0 KCABMN O=S1(=O)NC[C@H](O)C[N@@H+](CC2CCCC2)C[C@@]2(C[C@@H](O)[C@@H](O)C2)COc2cc(N3CCOCC3)ccc21 ZINC000108318299 1066206472 /nfs/dbraw/zinc/20/64/72/1066206472.db2.gz ZDXAXNJYQPMRDC-OHTANWTRSA-N 0 1 539.695 0.549 40 0 KCABMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000150377368 571466553 /nfs/dbraw/zinc/46/65/53/571466553.db2.gz GUHGFCWRYVIMNP-IPNAJWEISA-N 0 1 658.756 0.404 40 0 KCABMN O=C1C[C@@H]2O[C@H](CN(S(=O)(=O)c3cccc(F)c3)C[C@@H]3CN(CCO3)C(=O)[C@@H]3C[C@@H](C[N@H+]3C3CCC(F)(F)CC3)N1)[C@@H](O)[C@H]2O ZINC000225441463 1066285308 /nfs/dbraw/zinc/28/53/08/1066285308.db2.gz 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