smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc2nc3cc(/N=N/c4ccc5c(N)c6cc(OCC)ccc6nc5c4)ccc3c(N)c2c1 ZINC000005573692 552505151 /nfs/dbraw/zinc/50/51/51/552505151.db2.gz IBPOFAUCWPFRGJ-ULDVOPSXSA-N 0 3 502.578 7.467 40 10 KKCBHN CCN(CC)CC1=CC(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)c2ccccc2C1=O ZINC000104201565 571376780 /nfs/dbraw/zinc/37/67/80/571376780.db2.gz IPMRXTGLXTZQTH-QTDLIUEZSA-N 0 3 542.596 8.143 40 10 KKCBHN CCN(CC)CC1=C(C)C(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)C(=O)C(C)=C1 ZINC000104199331 571376808 /nfs/dbraw/zinc/37/68/08/571376808.db2.gz HCMINFMFLJVSFS-GILIAAGRSA-N 0 3 520.590 7.607 40 10 KKCBHN CN1CCN(c2ccc3nc(-c4cc(C(C)(C)C)c(OCCCC(=O)NCCCN=[N+]=[N-])c(C(C)(C)C)c4)[nH]c3c2)CC1 ZINC000210411100 571575958 /nfs/dbraw/zinc/57/59/58/571575958.db2.gz LTPQCIXFOJELHJ-UHFFFAOYSA-N 0 3 588.801 6.552 40 10 KKCBHN CCN(CC)CC1=CC(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)c2ccccc2C1=O ZINC000104201569 571376771 /nfs/dbraw/zinc/37/67/71/571376771.db2.gz IPMRXTGLXTZQTH-DPNLOZQFSA-N 0 3 542.596 8.143 40 10 KKCBHN CCN(CC)CC1=CC(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)c2ccccc2C1=O ZINC000104201559 571376788 /nfs/dbraw/zinc/37/67/88/571376788.db2.gz IPMRXTGLXTZQTH-UOALMSBLSA-N 0 3 542.596 8.143 40 10 KKCBHN CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000215049924 571582724 /nfs/dbraw/zinc/58/27/24/571582724.db2.gz MOCMYZJGRCJHKY-LGJNPRDNSA-N 0 3 620.396 8.418 40 10 KKCBHN Cc1cc(OC[C@@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc(N4CCCC4)cc3)C2)ccc1Cl ZINC000257288095 572314783 /nfs/dbraw/zinc/31/47/83/572314783.db2.gz PSUCOGLGDOMQAH-SSEXGKCCSA-N 0 3 526.121 5.159 40 10 KKCBHN COc1ccc(-c2csc(=Nc3ccccc3)n2CCCCCC[n+]2c(-c3ccc(OC)cc3)csc2[N-]c2ccccc2)cc1 ZINC000097983101 554007367 /nfs/dbraw/zinc/00/73/67/554007367.db2.gz UATKZMTXZPBRRK-UHFFFAOYSA-P 0 3 648.898 9.484 40 10 KKCBHN Cc1cc(OC[C@@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccc(N4CCCC4)cc3)C2)ccc1Cl ZINC000257254700 572311497 /nfs/dbraw/zinc/31/14/97/572311497.db2.gz KEHIEWUHWXWFHI-UUWRZZSWSA-N 0 3 560.182 6.959 40 10 KKCBHN Cc1cc(OC[C@]2(CC(=O)N3CCOCC3)CCCN(Cc3ccc(N4CCCC4)cc3)C2)ccc1Cl ZINC000257288094 572314753 /nfs/dbraw/zinc/31/47/53/572314753.db2.gz PSUCOGLGDOMQAH-PMERELPUSA-N 0 3 526.121 5.159 40 10 KKCBHN COc1ccc2nc3cc(Cl)ccc3c(NCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)c2c1 ZINC000004423517 552460037 /nfs/dbraw/zinc/46/00/37/552460037.db2.gz HQVFBVTYAIBOSR-UHFFFAOYSA-N 0 3 543.454 7.937 40 10 KKCBHN CCN(CC)CC1=C(C)C(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)C(=O)C(C)=C1 ZINC000005492591 552503023 /nfs/dbraw/zinc/50/30/23/552503023.db2.gz HCMINFMFLJVSFS-DUJDKOHPSA-N 0 3 520.590 7.607 40 10 KKCBHN COc1ccc2nc3cc(Cl)ccc3c(NCCCN(Cc3cc(OC)c(OC)c(OC)c3)Cc3cc(OC)c(OC)c(OC)c3)c2c1 ZINC000082170355 553674221 /nfs/dbraw/zinc/67/42/21/553674221.db2.gz QWYQSFYCOBJJAM-UHFFFAOYSA-N 0 3 676.210 7.606 40 10 KKCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 ZINC000101002102 554552621 /nfs/dbraw/zinc/55/26/21/554552621.db2.gz JBHDDMLWAUHTPH-OQKWZONESA-N 0 3 590.565 5.178 40 10 KKCBHN Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000215051648 571582747 /nfs/dbraw/zinc/58/27/47/571582747.db2.gz IQHCUVOQODKLLA-CIAFOILYSA-N 0 3 501.833 6.747 40 10 KKCBHN Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)OCCN(C)C)cc3)C2=O)cc1 ZINC000101006468 554554230 /nfs/dbraw/zinc/55/42/30/554554230.db2.gz SVJBPZWPOVGIGM-CLCOLTQESA-N 0 3 539.723 5.114 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCSC[C@H](CO)SCC2)cc(Cl)c2cccnc12 ZINC000299754803 572134181 /nfs/dbraw/zinc/13/41/81/572134181.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 0 3 679.761 6.379 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCSC[C@H](CO)SCC2)cc(Cl)c2cccnc12 ZINC000299754803 572134185 /nfs/dbraw/zinc/13/41/85/572134185.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 0 3 679.761 6.379 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCS[C@@H](CO)CSCC2)cc(Cl)c2cccnc12 ZINC000299754803 572134186 /nfs/dbraw/zinc/13/41/86/572134186.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 0 3 679.761 6.379 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCS[C@@H](CO)CSCC2)cc(Cl)c2cccnc12 ZINC000299754803 572134190 /nfs/dbraw/zinc/13/41/90/572134190.db2.gz UADAUPVGOMDPDN-QHCPKHFHSA-N 0 3 679.761 6.379 40 10 KKCBHN c1ccc2c(c1)ccc1c2nc2ccccc2c1NCCCCNc1c2ccccc2nc2c3ccccc3ccc21 ZINC000005492942 552503291 /nfs/dbraw/zinc/50/32/91/552503291.db2.gz IRUMZTDKJAXRMO-UHFFFAOYSA-N 0 3 542.686 9.700 40 10 KKCBHN CCc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)OCCN(CC)CC)cc3)C2=O)cc1 ZINC000101003771 554553560 /nfs/dbraw/zinc/55/35/60/554553560.db2.gz HQIBHJUXELXXNG-QQTULTPQSA-N 0 3 553.750 5.368 40 10 KKCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccc(C)cc3)SC2=S)cc1 ZINC000101008188 554556357 /nfs/dbraw/zinc/55/63/57/554556357.db2.gz LYQWRIDOBBFKFX-LYBHJNIJSA-N 0 3 539.723 5.114 40 10 KKCBHN CN(C)Cc1c2ccccc2[nH]c1/N=N\c1cccc2c(/N=N\c3[nH]c4ccccc4c3CN(C)C)cccc12 ZINC000104208655 571376968 /nfs/dbraw/zinc/37/69/68/571376968.db2.gz OIVWJQSZCSLBEV-JXPYRENWSA-N 0 3 528.664 8.756 40 10 KKCBHN Cc1cc(OC[C@]2(CC(=O)N(C)Cc3ccccc3)CCCN(Cc3ccc(N4CCCC4)cc3)C2)ccc1Cl ZINC000257254699 572311428 /nfs/dbraw/zinc/31/14/28/572311428.db2.gz KEHIEWUHWXWFHI-UMSFTDKQSA-N 0 3 560.182 6.959 40 10 KKCBHN CCN(CC)c1ccc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)c(OCc2ccc(Cl)cc2Cl)c1 ZINC000409334324 1072346799 /nfs/dbraw/zinc/34/67/99/1072346799.db2.gz WVCSDBYAHZNTBM-YFHOEESVSA-N 0 3 505.358 5.698 40 10 KKCBHN COc1cc2c(c([O-])c1Oc1c(OC(C)=O)c(OC)cc3c1[C@@H](CC(C)C)N(C)CC3)[C@@H](CC(C)C)[N@H+](C)CC2 ZINC000004273384 552455382 /nfs/dbraw/zinc/45/53/82/552455382.db2.gz CVJITLJMPNQSDF-DNQXCXABSA-N 0 3 554.728 6.277 40 10 KKCBHN COc1cc2c(c([O-])c1Oc1c(OC(C)=O)c(OC)cc3c1[C@@H](CC(C)C)N(C)CC3)[C@@H](CC(C)C)[N@@H+](C)CC2 ZINC000004273384 552455383 /nfs/dbraw/zinc/45/53/83/552455383.db2.gz CVJITLJMPNQSDF-DNQXCXABSA-N 0 3 554.728 6.277 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCSC[C@@H](CO)SCC2)cc(Cl)c2cccnc12 ZINC000150372108 571466003 /nfs/dbraw/zinc/46/60/03/571466003.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 0 3 679.761 6.379 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCSC[C@@H](CO)SCC2)cc(Cl)c2cccnc12 ZINC000150372108 571466005 /nfs/dbraw/zinc/46/60/05/571466005.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 0 3 679.761 6.379 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCS[C@H](CO)CSCC2)cc(Cl)c2cccnc12 ZINC000150372108 571466007 /nfs/dbraw/zinc/46/60/07/571466007.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 0 3 679.761 6.379 40 10 KKCBHN [O-]c1c(C[NH+]2CCSCC[N@@H+](Cc3cc(Cl)c4cccnc4c3[O-])CCS[C@H](CO)CSCC2)cc(Cl)c2cccnc12 ZINC000150372108 571466008 /nfs/dbraw/zinc/46/60/08/571466008.db2.gz UADAUPVGOMDPDN-HSZRJFAPSA-N 0 3 679.761 6.379 40 10 KKCBHN COc1ccc2nc3cc(Cl)ccc3c(NCCCCNc3c4ccc(Cl)cc4nc4ccc(OC)cc43)c2c1 ZINC000005492941 552503257 /nfs/dbraw/zinc/50/32/57/552503257.db2.gz DJMVWWBGNFTLCH-UHFFFAOYSA-N 0 3 571.508 8.718 40 10 KKCBHN CCN(CC)CC1=CC(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)c2ccccc2C1=O ZINC000005572995 552505080 /nfs/dbraw/zinc/50/50/80/552505080.db2.gz IPMRXTGLXTZQTH-RRPBDJRISA-N 0 3 542.596 8.143 40 10 KKCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1 ZINC000100999767 554552108 /nfs/dbraw/zinc/55/21/08/554552108.db2.gz OJPDAZMTVRRJCS-QQTULTPQSA-N 0 3 588.195 6.239 40 10 KKCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1 ZINC000101008085 554556129 /nfs/dbraw/zinc/55/61/29/554556129.db2.gz OWRVECPGFNPHIR-OQKWZONESA-N 0 3 546.114 5.069 40 10 KKCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1 ZINC000101008316 554556617 /nfs/dbraw/zinc/55/66/17/554556617.db2.gz SQNOSJLIWZRNLV-PTGBLXJZSA-N 0 3 560.141 5.459 40 10 KKCBHN COc1cc2c(c(Oc3c([O-])c4c(cc3OC)CC[N@@H+](C)[C@H]4CC(C)C)c1OC(C)=O)[C@@H](CC(C)C)N(C)CC2 ZINC000004273385 552455408 /nfs/dbraw/zinc/45/54/08/552455408.db2.gz CVJITLJMPNQSDF-BJKOFHAPSA-N 0 3 554.728 6.277 40 10 KKCBHN COc1cc2c(c(Oc3c([O-])c4c(cc3OC)CC[N@H+](C)[C@H]4CC(C)C)c1OC(C)=O)[C@@H](CC(C)C)N(C)CC2 ZINC000004273385 552455409 /nfs/dbraw/zinc/45/54/09/552455409.db2.gz CVJITLJMPNQSDF-BJKOFHAPSA-N 0 3 554.728 6.277 40 10 KKCBHN CCN(CC)CCN(C(=O)CCN1CCCc2ccccc21)[C@H](C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1 ZINC000100428910 554390244 /nfs/dbraw/zinc/39/02/44/554390244.db2.gz RLHJLWAFZRDBAL-XIFFEERXSA-N 0 3 561.815 5.256 40 10 KKCBHN CN(C)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1 ZINC000101007272 554555238 /nfs/dbraw/zinc/55/52/38/554555238.db2.gz OONGHYXHODDBDM-NKFKGCMQSA-N 0 3 560.141 5.459 40 10 KKCBHN CCN(CC)CC1=C(C)C(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)C(=O)C(C)=C1 ZINC000104199327 571376775 /nfs/dbraw/zinc/37/67/75/571376775.db2.gz HCMINFMFLJVSFS-BFWJDIMNSA-N 0 3 520.590 7.607 40 10 KKCBHN CCN(CC)CC1=C(C)C(=NNc2cc(OC)c(N=Nc3ccc([N+](=O)[O-])cc3)cc2OC)C(=O)C(C)=C1 ZINC000017106782 553587964 /nfs/dbraw/zinc/58/79/64/553587964.db2.gz HCMINFMFLJVSFS-XKYJUMAPSA-N 0 3 520.590 7.607 40 10 KKCBHN CN(C)Cc1c2ccccc2[nH]c1/N=N/c1cccc2c(/N=N/c3[nH]c4ccccc4c3CN(C)C)cccc12 ZINC000005641768 552506035 /nfs/dbraw/zinc/50/60/35/552506035.db2.gz OIVWJQSZCSLBEV-ATXIYDNESA-N 0 3 528.664 8.756 40 10 KKCBHN CCN(CC)CCN(C(=O)CCN1CCCc2ccccc21)[C@@H](C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1 ZINC000100428913 554390206 /nfs/dbraw/zinc/39/02/06/554390206.db2.gz RLHJLWAFZRDBAL-MGBGTMOVSA-N 0 3 561.815 5.256 40 10 KKCBHN CN(C)Cc1c2ccccc2[nH]c1/N=N/c1cccc2c(/N=N\c3[nH]c4ccccc4c3CN(C)C)cccc12 ZINC000017120835 553588208 /nfs/dbraw/zinc/58/82/08/553588208.db2.gz OIVWJQSZCSLBEV-LYERXDRPSA-N 0 3 528.664 8.756 40 10 KKCBHN CN(C)c1ccc([C@H](c2cc3c(cc2O)OCO3)N2CCN([C@@H](c3ccc(N(C)C)cc3)c3cc4c(cc3O)OCO4)CC2)cc1 ZINC000022858895 553761803 /nfs/dbraw/zinc/76/18/03/553761803.db2.gz JSZKYZMDMWPTKW-TYHGNQNSSA-N 0 3 624.738 5.184 40 10 KKCBHN CCN(CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C\c3cccs3)SC2=S)cc1 ZINC000100856945 554493779 /nfs/dbraw/zinc/49/37/79/554493779.db2.gz WQOGOOZTGRTPLB-FCDQGJHFSA-N 0 3 559.779 5.647 40 10 KKCBHN CCN(CC)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1 ZINC000215056078 571582745 /nfs/dbraw/zinc/58/27/45/571582745.db2.gz HWYUQIDGOMKQAC-VULFUBBASA-N 0 3 639.528 6.458 40 10 KKCBHN COc1cc2c(c(Oc3c([O-])c4c(cc3OC)CC[N@@H+](C)[C@@H]4CC(C)C)c1OC(C)=O)[C@H](CC(C)C)N(C)CC2 ZINC000226326194 572135889 /nfs/dbraw/zinc/13/58/89/572135889.db2.gz CVJITLJMPNQSDF-RPWUZVMVSA-N 0 3 554.728 6.277 40 10 KKCBHN COc1cc2c(c(Oc3c([O-])c4c(cc3OC)CC[N@H+](C)[C@@H]4CC(C)C)c1OC(C)=O)[C@H](CC(C)C)N(C)CC2 ZINC000226326194 572135891 /nfs/dbraw/zinc/13/58/91/572135891.db2.gz CVJITLJMPNQSDF-RPWUZVMVSA-N 0 3 554.728 6.277 40 10 KKCBHN