smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(-c2ccc([N-]S(=O)(=O)c3ccccc3)c(OC)c2)ccc1[N-]S(=O)(=O)c1ccccc1 ZINC000001646597 551687877 /nfs/dbraw/zinc/68/78/77/551687877.db2.gz JZGUJRMBVLOALL-UHFFFAOYSA-N -2 0 524.620 4.972 40 0 KJABRL O=C([O-])/C=C/C(=O)Nc1ccc(-c2cc(-c3ccc(NC(=O)/C=C/C(=O)[O-])cc3)nc(-c3ccccc3)n2)cc1 ZINC000003142765 552295026 /nfs/dbraw/zinc/29/50/26/552295026.db2.gz WFNZHDWWGUDTLB-YXLFCKQPSA-N -2 0 534.528 4.636 40 0 KJABRL O=C([O-])c1ccc(Oc2ccc(NC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3)C4=O)cc2)cc1C(=O)[O-] ZINC000003142787 552295040 /nfs/dbraw/zinc/29/50/40/552295040.db2.gz NNIWGDNGLKKCPF-UHFFFAOYSA-N -2 0 522.469 4.928 40 0 KJABRL Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000003259704 552325623 /nfs/dbraw/zinc/32/56/23/552325623.db2.gz HVKLOKJESWJNRF-UHFFFAOYSA-N -2 0 552.663 4.740 40 0 KJABRL C[C@H](O[P@@](=O)([O-])OCc1ccccc1)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000004240100 552452378 /nfs/dbraw/zinc/45/23/78/552452378.db2.gz HOFDVXHILSPFNS-BXKMTCNYSA-N -2 0 511.467 4.701 40 0 KJABRL O=C([O-])c1c(Br)c([O-])c(Cc2c([O-])c(Br)c(C(=O)[O-])c(Br)c2O)c(O)c1Br ZINC000004264716 552454334 /nfs/dbraw/zinc/45/43/34/552454334.db2.gz MAFSLEDPJUJAOG-UHFFFAOYSA-N -3 0 635.837 4.546 40 0 KJABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)N(CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000010272114 553331243 /nfs/dbraw/zinc/33/12/43/553331243.db2.gz KDCQIZLSYMBHQG-XPGKHFPBSA-N -2 0 520.626 4.835 40 0 KJABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000010272115 553331190 /nfs/dbraw/zinc/33/11/90/553331190.db2.gz KDCQIZLSYMBHQG-QYOOZWMWSA-N -2 0 520.626 4.835 40 0 KJABRL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N(CCN(C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000010272116 553331227 /nfs/dbraw/zinc/33/12/27/553331227.db2.gz KDCQIZLSYMBHQG-POTDNYQPSA-N -2 0 520.626 4.835 40 0 KJABRL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])CC2)CC1 ZINC000016137756 553555363 /nfs/dbraw/zinc/55/53/63/553555363.db2.gz CBLZIJWPVLXHDA-MSIFIIGKSA-N -2 0 518.695 4.509 40 0 KJABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@H]3CCCC[C@@H]3C(=O)[O-])CC2)CC1 ZINC000016137758 553555386 /nfs/dbraw/zinc/55/53/86/553555386.db2.gz CBLZIJWPVLXHDA-ROBIXKKASA-N -2 0 518.695 4.509 40 0 KJABRL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])CC2)CC1 ZINC000016137760 553555378 /nfs/dbraw/zinc/55/53/78/553555378.db2.gz CBLZIJWPVLXHDA-RERRZEAQSA-N -2 0 518.695 4.509 40 0 KJABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)NC1CCC(CC2CCC(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])CC2)CC1 ZINC000016137762 553555390 /nfs/dbraw/zinc/55/53/90/553555390.db2.gz CBLZIJWPVLXHDA-CXBADLOESA-N -2 0 518.695 4.509 40 0 KJABRL C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4/NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000032785894 553874824 /nfs/dbraw/zinc/87/48/24/553874824.db2.gz BPYKTIZUTYGOLE-VVCLLGATSA-N -2 0 584.673 4.531 40 0 KJABRL C[C@H](O[P@@](=O)([O-])OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000035224388 554041882 /nfs/dbraw/zinc/04/18/82/554041882.db2.gz HOFDVXHILSPFNS-XDHUDOTRSA-N -2 0 511.467 4.701 40 0 KJABRL O=C([O-])[C@@H]1CCCC[C@H]1C(=O)N(CCN(C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])c1ccccc1)c1ccccc1 ZINC000036664990 554230432 /nfs/dbraw/zinc/23/04/32/554230432.db2.gz KDCQIZLSYMBHQG-POYMRFPPSA-N -2 0 520.626 4.835 40 0 KJABRL CCC1=C(C)[C@H](Cc2[nH]c(/C=C3\N=C(C[C@@H]4NC(=O)C(C)=C4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000056871206 554351091 /nfs/dbraw/zinc/35/10/91/554351091.db2.gz UNKYOXKQMHLGPW-LWQVJXFASA-N -2 0 590.721 4.700 40 0 KJABRL CCc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000059662965 554421091 /nfs/dbraw/zinc/42/10/91/554421091.db2.gz SBEUYIHTWADGOD-FMVCKAMOSA-N -2 0 532.604 4.863 40 0 KJABRL CCc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000059662972 554420973 /nfs/dbraw/zinc/42/09/73/554420973.db2.gz SBEUYIHTWADGOD-UFRMOSHKSA-N -2 0 532.604 4.863 40 0 KJABRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4)c3)cc2)n1 ZINC000059852763 554452639 /nfs/dbraw/zinc/45/26/39/554452639.db2.gz TXQRZYQORIKZKI-UHFFFAOYSA-N -2 0 572.068 4.601 40 0 KJABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2Cl)c(C)c1 ZINC000060028306 554492128 /nfs/dbraw/zinc/49/21/28/554492128.db2.gz STYAMPBZDGVMPC-UHFFFAOYSA-N -2 0 572.068 4.601 40 0 KJABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccccn4)cc3)ccc2Cl)cc1 ZINC000060028534 554493121 /nfs/dbraw/zinc/49/31/21/554493121.db2.gz LCDXNCHLTJEKDU-UHFFFAOYSA-N -2 0 557.053 4.897 40 0 KJABRL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)ccc2Cl)c(C)c1 ZINC000060028557 554493446 /nfs/dbraw/zinc/49/34/46/554493446.db2.gz WHNUHRQUPFZXPJ-UHFFFAOYSA-N -2 0 586.095 4.909 40 0 KJABRL Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccccc4C)c3)cc2)n1 ZINC000060028660 554494309 /nfs/dbraw/zinc/49/43/09/554494309.db2.gz ISNNEBWEUSRLSP-UHFFFAOYSA-N -2 0 572.068 4.601 40 0 KJABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nc(C)cc(C)n4)cc3)ccc2Cl)c1 ZINC000060028809 554495634 /nfs/dbraw/zinc/49/56/34/554495634.db2.gz VJFOGFTVMJDGRM-UHFFFAOYSA-N -2 0 586.095 4.909 40 0 KJABRL Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1Cl ZINC000060060737 554500440 /nfs/dbraw/zinc/50/04/40/554500440.db2.gz HSKCZHSGJZLDRM-UHFFFAOYSA-N -2 0 557.053 4.897 40 0 KJABRL O=C(Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000060060993 554501692 /nfs/dbraw/zinc/50/16/92/554501692.db2.gz RZEABILWZFWEON-UHFFFAOYSA-N -2 0 543.026 4.589 40 0 KJABRL CC[C@H]1C(=O)N[C@@H](CC2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@H]4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)[C@@H]1C ZINC000064622182 554513376 /nfs/dbraw/zinc/51/33/76/554513376.db2.gz DEEUSUJLZQQESV-BQUSTMGCSA-N -2 0 594.753 4.571 40 0 in-vitro KJABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](C(=O)[O-])[C@]12C ZINC000068569364 554539807 /nfs/dbraw/zinc/53/98/07/554539807.db2.gz BHRXAICFKZIDHZ-WBPHJCHRSA-N -3 0 541.479 4.710 40 0 KJABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3C(=O)[C@H](Br)[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3C[C@H](C(=O)[O-])[C@]12C ZINC000068569366 554539753 /nfs/dbraw/zinc/53/97/53/554539753.db2.gz BHRXAICFKZIDHZ-ALOMOXHESA-N -3 0 541.479 4.710 40 0 KJABRL CCC1=C(C)[C@H](Cc2[nH]c(/C=C3\N=C(C[C@H]4NC(=O)C(C)=C4CC)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O ZINC000085977505 553692921 /nfs/dbraw/zinc/69/29/21/553692921.db2.gz UNKYOXKQMHLGPW-CIVNSQQOSA-N -2 0 590.721 4.700 40 0 KJABRL O=C([O-])c1ccccc1CN1CC[NH+](Cc2ccccc2C(=O)[O-])CCN(Cc2ccccc2C(=O)[O-])CC[NH+](Cc2ccccc2C(=O)[O-])CC1 ZINC000095101055 553700131 /nfs/dbraw/zinc/70/01/31/553700131.db2.gz ZWJRZGLOIBIWQH-UHFFFAOYSA-N -2 0 708.812 4.802 40 0 KJABRL O=S(=O)([O-])c1cc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)ccc1/C=C/c1ccc(Nc2nc(NCCO)nc(Nc3ccccc3)n2)cc1S(=O)(=O)[O-] ZINC000095876413 553714345 /nfs/dbraw/zinc/71/43/45/553714345.db2.gz UCYJMVLISUTARN-VAWYXSNFSA-N -2 0 828.894 4.503 40 0 KJABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-])Cc1ccccc1 ZINC000097993318 554031288 /nfs/dbraw/zinc/03/12/88/554031288.db2.gz AMLKSPVGNFTLOD-VIJSPRBVSA-N -2 0 548.680 4.826 40 0 KJABRL O=C([O-])[C@H]1CCCC[C@H]1C(=O)N(CCN(Cc1ccccc1)C(=O)[C@H]1CCCC[C@@H]1C(=O)[O-])Cc1ccccc1 ZINC000097993319 554031218 /nfs/dbraw/zinc/03/12/18/554031218.db2.gz AMLKSPVGNFTLOD-PUHABZHSSA-N -2 0 548.680 4.826 40 0 KJABRL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000100093577 554214072 /nfs/dbraw/zinc/21/40/72/554214072.db2.gz JYYCCXJHFDFRGQ-UHFFFAOYSA-N -2 0 557.675 4.919 40 0 KJABRL Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(-c3ccc(NC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000100959838 554542177 /nfs/dbraw/zinc/54/21/77/554542177.db2.gz YODQGDBRVGYXQQ-UHFFFAOYSA-N -2 0 578.672 4.991 40 0 KJABRL Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cc3ccc(NC(=O)[N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000100959844 554542114 /nfs/dbraw/zinc/54/21/14/554542114.db2.gz XVSRGZPKJKLORS-UHFFFAOYSA-N -2 0 592.699 4.915 40 0 KJABRL COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc1C ZINC000100971611 554543779 /nfs/dbraw/zinc/54/37/79/554543779.db2.gz VUSGGVDCHJPOCM-UHFFFAOYSA-N -2 0 569.636 4.997 40 0 KJABRL CCOc1cc(C(c2c(C)[n-]n(-c3ccc(C(=O)[O-])cc3)c2=O)c2c(C)[n-]n(-c3ccc(C(=O)[O-])cc3)c2=O)ccc1O ZINC000100982636 554547869 /nfs/dbraw/zinc/54/78/69/554547869.db2.gz MKXOVEAUBPKTNH-UHFFFAOYSA-N -4 0 584.585 4.767 40 0 KJABRL CCc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000100998672 554551447 /nfs/dbraw/zinc/55/14/47/554551447.db2.gz SBEUYIHTWADGOD-MMXANPLTSA-N -2 0 532.604 4.863 40 0 KJABRL CCc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(=O)N(c2ccccc2)N=C1C ZINC000100998673 554551577 /nfs/dbraw/zinc/55/15/77/554551577.db2.gz SBEUYIHTWADGOD-JFPMUIDKSA-N -2 0 532.604 4.863 40 0 KJABRL CCOc1cc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(OCC)c3)n2)ccc1Cl ZINC000101454140 554776230 /nfs/dbraw/zinc/77/62/30/554776230.db2.gz DQCGVTMWQNUPDK-UHFFFAOYSA-N -2 0 546.454 4.787 40 0 KJABRL CCOc1cc(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2c(-c3ccccc3)[n-]n(C)c2=O)cc(Cl)c1OCC(N)=O ZINC000101601752 554803909 /nfs/dbraw/zinc/80/39/09/554803909.db2.gz PYCHSQSCEMYGLK-DEOSSOPVSA-N -2 0 588.064 4.583 40 0 KJABRL CCOc1cc(C(c2c(-c3ccccc3)[n-]n(C)c2=O)c2c(-c3ccccc3)[n-]n(C)c2=O)cc(Cl)c1OCC(N)=O ZINC000101601755 554803878 /nfs/dbraw/zinc/80/38/78/554803878.db2.gz PYCHSQSCEMYGLK-XMMPIXPASA-N -2 0 588.064 4.583 40 0 KJABRL O=C([O-])c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000103010058 555205846 /nfs/dbraw/zinc/20/58/46/555205846.db2.gz LAHGJCLPEBQCAA-NAKRPHOHSA-N -2 0 519.509 4.970 40 0 KJABRL O=C([O-])c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@H]1OC(=O)c2ccccc21 ZINC000103010060 555205773 /nfs/dbraw/zinc/20/57/73/555205773.db2.gz LAHGJCLPEBQCAA-LSYYVWMOSA-N -2 0 519.509 4.970 40 0 KJABRL O=C([O-])c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000103010062 555205835 /nfs/dbraw/zinc/20/58/35/555205835.db2.gz LAHGJCLPEBQCAA-LEAFIULHSA-N -2 0 519.509 4.970 40 0 KJABRL O=C([O-])c1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1-c1ccccc1)[C@@H]1OC(=O)c2ccccc21 ZINC000103010064 555205717 /nfs/dbraw/zinc/20/57/17/555205717.db2.gz LAHGJCLPEBQCAA-LBNVMWSVSA-N -2 0 519.509 4.970 40 0 KJABRL Cc1c(C(=O)[O-])cccc1N1C(=O)c2ccc(C(=O)c3ccc4c(c3)C(=O)N(c3cccc(C(=O)[O-])c3C)C4=O)cc2C1=O ZINC000103623513 555456946 /nfs/dbraw/zinc/45/69/46/555456946.db2.gz QHZBQBBTKVEEBW-UHFFFAOYSA-N -2 0 588.528 4.532 40 0 KJABRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000104841246 1067214432 /nfs/dbraw/zinc/21/44/32/1067214432.db2.gz FNEGEHCONNLNCC-HSZRJFAPSA-N -2 0 582.654 4.774 40 0 KJABRL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(-c3cnc(-c4ccc(N5C(=O)c6ccc(C(=O)[O-])cc6C5=O)cc4)nc3)cc1)C2=O ZINC000105414827 571404716 /nfs/dbraw/zinc/40/47/16/571404716.db2.gz JCEILJOBMRFOJA-UHFFFAOYSA-N -2 0 610.538 4.808 40 0 KJABRL O=C([O-])c1ccc2c(c1)C(=O)N(c1ccc(C(=O)c3ccc(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c(Cl)c3)cc1)C2=O ZINC000105684941 571408280 /nfs/dbraw/zinc/40/82/80/571408280.db2.gz ROQAIGDLMIXCOA-UHFFFAOYSA-N -2 0 594.919 4.569 40 0 KJABRL Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2C)c1C ZINC000106006479 571410236 /nfs/dbraw/zinc/41/02/36/571410236.db2.gz LATTVLXWWICOQZ-UHFFFAOYSA-N -2 0 556.691 4.922 40 0 KJABRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc(OC)c1O ZINC000108423363 1067214452 /nfs/dbraw/zinc/21/44/52/1067214452.db2.gz XHVGYFSEKVAGQG-UHFFFAOYSA-N -2 0 512.566 4.989 40 0 KJABRL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N-]S(=O)(=O)c3ccccc3)cc2)c(OC)c1 ZINC000109143213 571428594 /nfs/dbraw/zinc/42/85/94/571428594.db2.gz UYDWJFKSKROUAK-UHFFFAOYSA-N -2 0 567.645 4.558 40 0 KJABRL COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000109602332 571429529 /nfs/dbraw/zinc/42/95/29/571429529.db2.gz AYSUOHIXJUNNEE-UHFFFAOYSA-N -2 0 551.646 4.858 40 0 KJABRL Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)ccc2Cl)c1 ZINC000110371151 571431211 /nfs/dbraw/zinc/43/12/11/571431211.db2.gz FYMLUZLCOPASDG-UHFFFAOYSA-N -2 0 563.082 4.959 40 0 KJABRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000110708209 1066495204 /nfs/dbraw/zinc/49/52/04/1066495204.db2.gz ZGJPARSPACLZPW-AWZALFRUSA-N -2 0 509.646 4.954 40 0 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O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 ZINC000224031047 571598402 /nfs/dbraw/zinc/59/84/02/571598402.db2.gz LJFCYLQZIWHPNK-BJKOFHAPSA-N -2 0 529.530 4.644 40 0 KJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccc4c(c3)OCO4)o2)c1 ZINC000224031102 571598414 /nfs/dbraw/zinc/59/84/14/571598414.db2.gz LJFCYLQZIWHPNK-ZEQRLZLVSA-N -2 0 529.530 4.644 40 0 KJABRL COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224547190 571571618 /nfs/dbraw/zinc/57/16/18/571571618.db2.gz JYHQGRZKOKORFT-ZEQRLZLVSA-N -2 0 515.547 4.924 40 0 KJABRL COc1cccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224547235 571571653 /nfs/dbraw/zinc/57/16/53/571571653.db2.gz JYHQGRZKOKORFT-RPWUZVMVSA-N -2 0 515.547 4.924 40 0 KJABRL COc1cccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224547281 571571637 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COc1ccccc1N1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000224583271 571580281 /nfs/dbraw/zinc/58/02/81/571580281.db2.gz KITACTWVAGKQMV-DNQXCXABSA-N -2 0 515.547 4.924 40 0 KJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 ZINC000224618433 571587923 /nfs/dbraw/zinc/58/79/23/571587923.db2.gz CEAXIAOXSIMNDU-DHIUTWEWSA-N -2 0 501.520 4.621 40 0 KJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 ZINC000224618480 571587982 /nfs/dbraw/zinc/58/79/82/571587982.db2.gz CEAXIAOXSIMNDU-PKTZIBPZSA-N -2 0 501.520 4.621 40 0 KJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 ZINC000224618523 571588104 /nfs/dbraw/zinc/58/81/04/571588104.db2.gz CEAXIAOXSIMNDU-XZOQPEGZSA-N -2 0 501.520 4.621 40 0 KJABRL O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc([C@H]3[C@H](c4ccccn4)NC(=S)N3c3ccccc3O)o2)c1 ZINC000224618568 571588109 /nfs/dbraw/zinc/58/81/09/571588109.db2.gz CEAXIAOXSIMNDU-GOTSBHOMSA-N -2 0 501.520 4.621 40 0 KJABRL COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c(OC)c1 ZINC000224820889 571620253 /nfs/dbraw/zinc/62/02/53/571620253.db2.gz JLQOJCCKLWVNGG-DQEYMECFSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c(OC)c1 ZINC000224820935 571620208 /nfs/dbraw/zinc/62/02/08/571620208.db2.gz JLQOJCCKLWVNGG-RPBOFIJWSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c(OC)c1 ZINC000224820979 571620247 /nfs/dbraw/zinc/62/02/47/571620247.db2.gz JLQOJCCKLWVNGG-LOSJGSFVSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c(OC)c1 ZINC000224821040 571620250 /nfs/dbraw/zinc/62/02/50/571620250.db2.gz JLQOJCCKLWVNGG-JWQCQUIFSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224852968 571623345 /nfs/dbraw/zinc/62/33/45/571623345.db2.gz SILLXSIUARTHTF-DQEYMECFSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224853011 571623358 /nfs/dbraw/zinc/62/33/58/571623358.db2.gz SILLXSIUARTHTF-RPBOFIJWSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(OC)c(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224853054 571623351 /nfs/dbraw/zinc/62/33/51/571623351.db2.gz SILLXSIUARTHTF-LOSJGSFVSA-N -2 0 545.573 4.932 40 0 KJABRL COc1ccc(OC)c(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)c1 ZINC000224853090 571623321 /nfs/dbraw/zinc/62/33/21/571623321.db2.gz SILLXSIUARTHTF-JWQCQUIFSA-N -2 0 545.573 4.932 40 0 KJABRL COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1 ZINC000225227356 571660065 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COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000225281155 571666066 /nfs/dbraw/zinc/66/60/66/571666066.db2.gz RYCIZXFGLCKOAA-SXOMAYOGSA-N -2 0 586.626 4.808 40 0 KJABRL COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000225281189 571666106 /nfs/dbraw/zinc/66/61/06/571666106.db2.gz RYCIZXFGLCKOAA-RRPNLBNLSA-N -2 0 586.626 4.808 40 0 KJABRL COCC(=O)Nc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1C ZINC000225281221 571666083 /nfs/dbraw/zinc/66/60/83/571666083.db2.gz RYCIZXFGLCKOAA-KAYWLYCHSA-N -2 0 586.626 4.808 40 0 KJABRL COCC(=O)Nc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1OC ZINC000225306825 571669336 /nfs/dbraw/zinc/66/93/36/571669336.db2.gz CFKYCEZBUREPBY-SVBPBHIXSA-N -2 0 602.625 4.509 40 0 KJABRL COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1OC ZINC000225306855 571669344 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COc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1NC(C)=O ZINC000225330165 571687287 /nfs/dbraw/zinc/68/72/87/571687287.db2.gz KNAMMNRQABATLN-IZZNHLLZSA-N -2 0 572.599 4.882 40 0 KJABRL COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)cc1NC(C)=O ZINC000225330203 571687768 /nfs/dbraw/zinc/68/77/68/571687768.db2.gz KNAMMNRQABATLN-CLJLJLNGSA-N -2 0 572.599 4.882 40 0 KJABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NS(C)(=O)=O ZINC000225465534 571837271 /nfs/dbraw/zinc/83/72/71/571837271.db2.gz ZIZVYMMXDVBYNL-DQEYMECFSA-N -2 0 592.655 4.595 40 0 KJABRL Cc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NS(C)(=O)=O ZINC000225465570 571837276 /nfs/dbraw/zinc/83/72/76/571837276.db2.gz ZIZVYMMXDVBYNL-RPBOFIJWSA-N -2 0 592.655 4.595 40 0 KJABRL Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)ccc1NS(C)(=O)=O ZINC000225465603 571837189 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