smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CS(=O)(=O)c1cccc(N2C(=O)c3cc(S(=O)(=O)[O-])cc4c(N)c(S(=O)(=O)[O-])cc(c43)C2=O)c1 ZINC000001585878 551685259 /nfs/dbraw/zinc/68/52/59/551685259.db2.gz TXSWURLNYUQATR-UHFFFAOYSA-N -2 0 538.537 1.633 50 0 KDAARL O=C([O-])CN1C(=O)/C(=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000001832303 1066343215 /nfs/dbraw/zinc/34/32/15/1066343215.db2.gz VGQIVMGOIPMHDZ-VAWYXSNFSA-N -2 0 507.365 1.340 50 0 KDAARL O=C([N-]n1c(=O)c2cc3c(=O)n([N-]C(=O)c4cccnc4)c(=O)c3c(C(=O)c3ccc(Cl)cc3)c2c1=O)c1cccnc1 ZINC000001850100 551715354 /nfs/dbraw/zinc/71/53/54/551715354.db2.gz JSSQWKDFADAAIC-UHFFFAOYSA-N -2 0 594.927 1.355 50 0 KDAARL CN(CCCC(=O)[O-])S(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N(C)CCCC(=O)[O-])ccc1-2 ZINC000002058674 551740914 /nfs/dbraw/zinc/74/09/14/551740914.db2.gz SXMAWMKNLRRHKA-UHFFFAOYSA-N -2 0 538.600 1.869 50 0 KDAARL Cc1c(C(=O)[O-])sc2nc(SCC(=O)Nc3ccc(S(=O)(=O)NCCCC(=O)[O-])cc3)[nH]c(=O)c12 ZINC000002710628 552160919 /nfs/dbraw/zinc/16/09/19/552160919.db2.gz YFEZAYSQXMJADK-UHFFFAOYSA-N -2 0 540.601 1.865 50 0 KDAARL O=S(=O)([O-])c1ccc2c(c1)S(=O)(=O)c1cc3c(cc1-2)-c1ccc(S(=O)(=O)[O-])cc1S3(=O)=O ZINC000003132120 552292703 /nfs/dbraw/zinc/29/27/03/552292703.db2.gz YAHSTOIRTPHLQS-UHFFFAOYSA-N -2 0 514.536 1.806 50 0 KDAARL COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OP(=O)([O-])[O-] ZINC000003920020 552422255 /nfs/dbraw/zinc/42/22/55/552422255.db2.gz LIQODXNTTZAGID-OCBXBXKTSA-N -2 0 668.541 1.105 50 0 in-man KDAARL CC1=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C(S(=O)(=O)[O-])C1=N ZINC000004235536 552451568 /nfs/dbraw/zinc/45/15/68/552451568.db2.gz FKDGKTNDRAXENR-UHFFFAOYSA-N -3 0 541.585 1.898 50 0 KDAARL O=S(=O)([O-])c1ccc2c(c1)OCCOCCOc1ccc(S(=O)(=O)[O-])cc1OCCOCCO2 ZINC000004256619 552453106 /nfs/dbraw/zinc/45/31/06/552453106.db2.gz SGIAFKUGQHUYOP-UHFFFAOYSA-N -2 0 520.534 1.442 50 0 KDAARL Cc1cc(/C(c2ccc(N)c(S(=O)(=O)[O-])c2)=C2\C=CC(=N)C(S(=O)(=O)[O-])=C2)cc(S(=O)(=O)[O-])c1N ZINC000004366763 552458551 /nfs/dbraw/zinc/45/85/51/552458551.db2.gz WWVJUCNOSUHCFP-XYARLGNMSA-N -3 0 541.585 1.816 50 0 KDAARL CCN(CC)c1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])C(Br)(Br)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000004475072 552461597 /nfs/dbraw/zinc/46/15/97/552461597.db2.gz ILXFKEOLRYLPJG-IDTAVKCVSA-N -3 0 719.110 1.190 50 0 in-vitro KDAARL CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc1-2)C(=O)[O-] ZINC000006190676 552563492 /nfs/dbraw/zinc/56/34/92/552563492.db2.gz QZQJOYWSRYBHSW-PMACEKPBSA-N -2 0 538.600 1.673 50 0 KDAARL CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc1-2)C(=O)[O-] ZINC000006190677 552563544 /nfs/dbraw/zinc/56/35/44/552563544.db2.gz QZQJOYWSRYBHSW-BGYRXZFFSA-N -2 0 538.600 1.673 50 0 KDAARL CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)ccc1-2)C(=O)[O-] ZINC000006190737 552563490 /nfs/dbraw/zinc/56/34/90/552563490.db2.gz QZQJOYWSRYBHSW-WOJBJXKFSA-N -2 0 538.600 1.673 50 0 KDAARL Cc1cc(/C(c2ccc(N)c(S(=O)(=O)[O-])c2)=C2/C=CC(=N)C(S(=O)(=O)[O-])=C2)cc(S(=O)(=O)[O-])c1N ZINC000006566167 552601011 /nfs/dbraw/zinc/60/10/11/552601011.db2.gz WWVJUCNOSUHCFP-SDFLBUSUSA-N -3 0 541.585 1.816 50 0 in-vitro KDAARL CC[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000006631903 552971948 /nfs/dbraw/zinc/97/19/48/552971948.db2.gz SIKHNQGLVRNUCB-ROUUACIJSA-N -2 0 510.546 1.181 50 0 KDAARL CC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000006631905 552971928 /nfs/dbraw/zinc/97/19/28/552971928.db2.gz SIKHNQGLVRNUCB-HDICACEKSA-N -2 0 510.546 1.181 50 0 KDAARL CC[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](CC)C(=O)[O-])ccc1-2)C(=O)[O-] ZINC000006821254 552973005 /nfs/dbraw/zinc/97/30/05/552973005.db2.gz SIKHNQGLVRNUCB-QZTJIDSGSA-N -2 0 510.546 1.181 50 0 KDAARL Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O ZINC000008295154 552985386 /nfs/dbraw/zinc/98/53/86/552985386.db2.gz AWJJLYZBWRIBCZ-UGTJMOTHSA-N -4 0 715.398 1.467 50 0 in-vitro KDAARL COc1cc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)cc(OC)c1OC ZINC000008694685 553120312 /nfs/dbraw/zinc/12/03/12/553120312.db2.gz CHDVGPSQEURBCJ-UHFFFAOYSA-N -2 0 518.573 1.629 50 0 KDAARL O=C([O-])[C@@H](Cc1ccccc1)NC(=O)NCCN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008791511 553147037 /nfs/dbraw/zinc/14/70/37/553147037.db2.gz YHOKQRGLHNWHOM-YADHBBJMSA-N -2 0 511.579 1.005 50 0 biogenic KDAARL CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000008918166 553187795 /nfs/dbraw/zinc/18/77/95/553187795.db2.gz CUPFYPGKZTVAQJ-OALUTQOASA-N -2 0 505.568 1.795 50 0 biogenic KDAARL CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000008918268 553187794 /nfs/dbraw/zinc/18/77/94/553187794.db2.gz PTOOQKNTJVEKGC-PBEJRMEISA-N -2 0 525.624 1.361 50 0 biogenic KDAARL COc1cc(OC)c(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)cc1OC ZINC000009330810 553242689 /nfs/dbraw/zinc/24/26/89/553242689.db2.gz NAJCNEOKRXDQLG-UHFFFAOYSA-N -2 0 518.573 1.629 50 0 KDAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC ZINC000012541442 553389515 /nfs/dbraw/zinc/38/95/15/553389515.db2.gz DISQGWYSYWAQLM-VOTSOKGWSA-N -2 0 512.562 1.623 50 0 KDAARL CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000012865016 553423338 /nfs/dbraw/zinc/42/33/38/553423338.db2.gz PTOOQKNTJVEKGC-LRQRDZAKSA-N -2 0 525.624 1.361 50 0 biogenic KDAARL CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])(c2ccccc2)CC1 ZINC000012884925 553425998 /nfs/dbraw/zinc/42/59/98/553425998.db2.gz NURTYVJRYIJSGF-OALUTQOASA-N -2 0 517.579 1.990 50 0 biogenic KDAARL O=S(=O)([O-])c1ccc2c(c1)OCCOCCOc1cc(S(=O)(=O)[O-])ccc1OCCOCCO2 ZINC000013303603 553458142 /nfs/dbraw/zinc/45/81/42/553458142.db2.gz RJXSOIASMMOWTA-UHFFFAOYSA-N -2 0 520.534 1.442 50 0 KDAARL COc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c([O-])nc3n(c2=O)CCS3)c(OC)c1OC ZINC000015277098 553530728 /nfs/dbraw/zinc/53/07/28/553530728.db2.gz KJYVYBRDSFBNFC-UHFFFAOYSA-N -2 0 518.573 1.629 50 0 KDAARL O=C([N-]N1C(=O)c2ccc(S(=O)(=O)c3ccc4c(c3)C(=O)N([N-]C(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1 ZINC000033354208 553928947 /nfs/dbraw/zinc/92/89/47/553928947.db2.gz DQDXQINCHFNXBB-UHFFFAOYSA-N -2 0 596.537 1.191 50 0 KDAARL COc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(C(=O)[O-])c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000033357647 553949710 /nfs/dbraw/zinc/94/97/10/553949710.db2.gz AMVWKIPEFIFPSW-QAPCUYQASA-N -2 0 539.526 1.181 50 0 KDAARL COc1ccc([C@H](Nc2nc(O)c(CC(=O)Nc3cccc(C(=O)[O-])c3)s2)c2c([O-])[nH]c(=O)[nH]c2=O)cc1 ZINC000033357649 553949819 /nfs/dbraw/zinc/94/98/19/553949819.db2.gz AMVWKIPEFIFPSW-YJBOKZPZSA-N -2 0 539.526 1.181 50 0 KDAARL O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(Cl)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000033357654 553950033 /nfs/dbraw/zinc/95/00/33/553950033.db2.gz QRJLZRRUCPYOJX-YOEHRIQHSA-N -2 0 543.945 1.826 50 0 KDAARL O=C([O-])c1ccc(NC(=O)Cc2sc(N[C@H](c3ccc(Cl)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000033357656 553950028 /nfs/dbraw/zinc/95/00/28/553950028.db2.gz QRJLZRRUCPYOJX-WMLDXEAASA-N -2 0 543.945 1.826 50 0 KDAARL COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCOCC3)c2)c1OC ZINC000034895489 1066405288 /nfs/dbraw/zinc/40/52/88/1066405288.db2.gz DISQGWYSYWAQLM-SREVYHEPSA-N -2 0 512.562 1.623 50 0 KDAARL CC(C)=C(C(=O)[O-])N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@H]1S(=O)(=O)C=C([O-])c1ccccc1 ZINC000044123696 554301310 /nfs/dbraw/zinc/30/13/10/554301310.db2.gz XQKYYXJOBOVJJL-NFBKMPQASA-N -2 0 500.529 1.395 50 0 KDAARL CC(C)=C(C(=O)[O-])N1C(=O)[C@@H](NC(=O)COc2ccccc2)[C@@H]1S(=O)(=O)C=C([O-])c1ccccc1 ZINC000044123702 554301223 /nfs/dbraw/zinc/30/12/23/554301223.db2.gz XQKYYXJOBOVJJL-OFNKIYASSA-N -2 0 500.529 1.395 50 0 KDAARL CC(C)=C(C(=O)[O-])N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@H]1S(=O)(=O)C=C([O-])c1ccccc1 ZINC000044123707 554301241 /nfs/dbraw/zinc/30/12/41/554301241.db2.gz XQKYYXJOBOVJJL-NZQKXSOJSA-N -2 0 500.529 1.395 50 0 KDAARL CC(C)=C(C(=O)[O-])N1C(=O)[C@H](NC(=O)COc2ccccc2)[C@@H]1S(=O)(=O)C=C([O-])c1ccccc1 ZINC000044123712 554301285 /nfs/dbraw/zinc/30/12/85/554301285.db2.gz XQKYYXJOBOVJJL-REWPJTCUSA-N -2 0 500.529 1.395 50 0 KDAARL O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000049888963 565114392 /nfs/dbraw/zinc/11/43/92/565114392.db2.gz DVGGLGXQSFURLP-PYFXTMFGSA-N -2 0 594.525 1.725 50 0 biogenic,in-vitro KDAARL Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC2)cc1 ZINC000070687239 553606386 /nfs/dbraw/zinc/60/63/86/553606386.db2.gz QGYPSDQPKQGWJK-VXKWHMMOSA-N -2 0 545.614 1.167 50 0 biogenic KDAARL CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1 ZINC000070687584 553606944 /nfs/dbraw/zinc/60/69/44/553606944.db2.gz ONACSDWHVUFOGW-OALUTQOASA-N -2 0 543.664 1.068 50 0 biogenic KDAARL C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000070699646 553616881 /nfs/dbraw/zinc/61/68/81/553616881.db2.gz YFNSCKARIFNYIQ-KSNQQPBDSA-N -2 0 589.638 1.323 50 0 biogenic KDAARL CC(=O)Nc1ccc(N2C(=O)c3cc(S(=O)(=O)[O-])cc4c(N)c(S(=O)(=O)[O-])cc(c43)C2=O)cc1 ZINC000095471060 553701403 /nfs/dbraw/zinc/70/14/03/553701403.db2.gz VWHVIWXYSKCZGP-UHFFFAOYSA-N -2 0 505.486 1.674 50 0 KDAARL CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)([O-])O[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000096014502 1066435204 /nfs/dbraw/zinc/43/52/04/1066435204.db2.gz KQMZYOXOBSXMII-DVVHSBIUSA-N -4 0 893.740 1.025 50 0 KDAARL CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000097972774 553967467 /nfs/dbraw/zinc/96/74/67/553967467.db2.gz HWXKKVLJPWMVLL-FGGUPADCSA-N -2 0 725.674 1.601 50 0 in-vitro KDAARL N=C1C=CC(=C(c2ccc(N)c(S(=O)(=O)[O-])c2)c2ccc(N)c(S(=O)(=O)[O-])c2)C=C1S(=O)(=O)[O-] ZINC000097977009 553973740 /nfs/dbraw/zinc/97/37/40/553973740.db2.gz JYTZAACRRKYGEA-UHFFFAOYSA-N -3 0 527.558 1.508 50 0 KDAARL COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1OC ZINC000097980948 553991206 /nfs/dbraw/zinc/99/12/06/553991206.db2.gz URGZLJZNKGFZQN-FNORWQNLSA-N -2 0 526.589 1.932 50 0 KDAARL CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(S(=O)(=O)[N-]c5nccnc5OC)cc4)CC3)nc21 ZINC000098005963 554059870 /nfs/dbraw/zinc/05/98/70/554059870.db2.gz FEVQATOFYHUJBM-UHFFFAOYSA-N -2 0 625.693 1.628 50 0 KDAARL 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