smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+]1CCN(c2ccc(/C=C(\c3nc4ccccc4[nH]3)S(=O)(=O)c3ccccc3)cc2F)CC1 ZINC001318288787 1067003871 /nfs/dbraw/zinc/00/38/71/1067003871.db2.gz KIECHWYXBJRWED-XIEYBQDHSA-N 1 1 476.577 4.426 20 10 JICDMO COc1ccc(CCN2C(=O)/C(=C\c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001317946860 1066804667 /nfs/dbraw/zinc/80/46/67/1066804667.db2.gz XVCPMRYYNLNDCP-CJLVFECKSA-N 1 1 471.623 4.030 20 10 JICDMO CC(=O)c1ccc(N2C(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001323441436 1067321086 /nfs/dbraw/zinc/32/10/86/1067321086.db2.gz LENDTCVNTNWFHS-KGENOOAVSA-N 1 1 455.580 4.186 20 10 JICDMO COc1ccc(N2CCCN(c3nnc(-c4ccc(C)o4)n3CCC[N@@H+](C)C(C)C)CC2)cc1 ZINC001300247186 1067978503 /nfs/dbraw/zinc/97/85/03/1067978503.db2.gz ISEZQJGDHIFVDF-UHFFFAOYSA-N 1 1 466.630 4.302 20 10 JICDMO CC(C)[N@H+]1CC[C@@H](C(=O)NCc2ccc(N(C)C3CCCCC3)cc2)[C@H](c2cnn(C)c2)C1 ZINC000849511796 1069095701 /nfs/dbraw/zinc/09/57/01/1069095701.db2.gz UQSKRPUATXQKQW-FTJBHMTQSA-N 1 1 451.659 4.319 20 10 JICDMO C[NH+]1CCN(c2ccc([C@@H]3Nc4ccc(Cl)cc4C(=O)N3c3ccncc3)cc2F)CC1 ZINC001331743985 1066362619 /nfs/dbraw/zinc/36/26/19/1066362619.db2.gz SGEIDTAKJQHKDW-HSZRJFAPSA-N 1 1 451.933 4.397 20 10 JICDMO COc1ccccc1N1C(=O)c2ccccc2/C(=C\c2ccc(N3CC[NH+](C)CC3)c(F)c2)C1=O ZINC001317891561 1066761105 /nfs/dbraw/zinc/76/11/05/1066761105.db2.gz ZHBHNYHWXSBRKC-OQKWZONESA-N 1 1 471.532 4.314 20 10 JICDMO C[NH+]1CCN(c2ccc([C@@H]3Nc4ccccc4C(=O)N3Cc3ccc4c(c3)OCO4)cc2F)CC1 ZINC001317895217 1066765457 /nfs/dbraw/zinc/76/54/57/1066765457.db2.gz RWZQPNTUQWYJBZ-AREMUKBSSA-N 1 1 474.536 4.073 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(/c3nc4ccccc4[nH]3)S(=O)(=O)c3ccccc3)cc2F)CC1 ZINC001318288782 1067004088 /nfs/dbraw/zinc/00/40/88/1067004088.db2.gz KIECHWYXBJRWED-BWAHOGKJSA-N 1 1 476.577 4.426 20 10 JICDMO C[NH+](C)[C@H](C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cccc(Cl)c1 ZINC001355707153 1067557757 /nfs/dbraw/zinc/55/77/57/1067557757.db2.gz FQGOJJJSZHMKOY-FQEVSTJZSA-N 1 1 455.908 4.115 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@@H](C)[C@H]1C ZINC001316068883 1065708142 /nfs/dbraw/zinc/70/81/42/1065708142.db2.gz SBYLPBGUGRETAT-TZIWHRDSSA-N 1 1 450.631 4.166 20 10 JICDMO CCOC(=O)c1c(NC(=O)CC[N@H+]2CCC[C@@H](C(=O)NC3CC3)C2)sc(C)c1-c1ccccc1 ZINC001338259319 1066541316 /nfs/dbraw/zinc/54/13/16/1066541316.db2.gz QBEXZMNGZFQRAM-LJQANCHMSA-N 1 1 483.634 4.219 20 10 JICDMO CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)N(C)CC(=O)Nc2cccc(Cl)c2)C1 ZINC001357378730 1067841448 /nfs/dbraw/zinc/84/14/48/1067841448.db2.gz GEXVUCKPAYOIQK-UHFFFAOYSA-N 1 1 452.986 4.158 20 10 JICDMO Cc1cc(Br)c(O)c(C[NH2+][C@@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)c1 ZINC001200485971 1068717124 /nfs/dbraw/zinc/71/71/24/1068717124.db2.gz JBGFKMQXOMLQHP-QGZVFWFLSA-N 1 1 455.299 4.350 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(\Cl)c3nnc(C(=O)NCc4ccc(F)cc4)s3)cc2F)CC1 ZINC001323446129 1067321521 /nfs/dbraw/zinc/32/15/21/1067321521.db2.gz YBWPFSNYRIJWTG-PDGQHHTCSA-N 1 1 489.979 4.235 20 10 JICDMO COCC[NH+]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCSC(C)C)CC1 ZINC001316124234 1065791128 /nfs/dbraw/zinc/79/11/28/1065791128.db2.gz QIWFIOWOQNBFLL-UHFFFAOYSA-N 1 1 482.698 4.263 20 10 JICDMO Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C\c3ccc(N4CC[NH+](C)CC4)c(F)c3)s2)cc1 ZINC001337565598 1066493735 /nfs/dbraw/zinc/49/37/35/1066493735.db2.gz YARZHVCGCRTUEV-CPNJWEJPSA-N 1 1 486.016 4.404 20 10 JICDMO Cc1cc(Br)c(O)c(C[NH2+]CCCNC(=O)c2ccc(Br)cc2)c1 ZINC001200009751 1067355433 /nfs/dbraw/zinc/35/54/33/1067355433.db2.gz JROVXHGFIFLGIM-UHFFFAOYSA-N 1 1 456.178 4.135 20 10 JICDMO COc1cc(N(C)C(=O)Cn2c3ccccc3c3c2CC[N@@H+](C(C)C)C3)cc(OC)c1OC ZINC001353495178 1068210528 /nfs/dbraw/zinc/21/05/28/1068210528.db2.gz RONQERLMVJZELI-UHFFFAOYSA-N 1 1 451.567 4.097 20 10 JICDMO Cc1ccc(C[N@H+]2CCCN(C(=O)NC3CCN(c4ccc(OC(F)F)cc4)CC3)CC2)cc1 ZINC001338348798 1066549685 /nfs/dbraw/zinc/54/96/85/1066549685.db2.gz QGHJWLMOJDFFNG-UHFFFAOYSA-N 1 1 472.580 4.483 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCCCN2CCN(c3cc[nH+]cc3)CC2)c1 ZINC001318095148 1066896862 /nfs/dbraw/zinc/89/68/62/1066896862.db2.gz OEGKRSGQLWXMRI-UHFFFAOYSA-N 1 1 452.002 4.085 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCc2cccc(C[N@H+]3CCC[C@@H](C(N)=O)C3)c2)c1 ZINC001318354288 1067029503 /nfs/dbraw/zinc/02/95/03/1067029503.db2.gz NOOZHUDOAQBRKG-JOCHJYFZSA-N 1 1 479.024 4.375 20 10 JICDMO CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)Nc2ccccc2S(=O)(=O)C(C)C)C1 ZINC001352092601 1067285356 /nfs/dbraw/zinc/28/53/56/1067285356.db2.gz ILSNEPBRWGGZDJ-UHFFFAOYSA-N 1 1 453.608 4.229 20 10 JICDMO COc1ccc(N2CCN(c3nnc(CC(C)(C)C)n3CC[N@@H+](C)C3CCCC3)CC2)cc1F ZINC001300247060 1067978258 /nfs/dbraw/zinc/97/82/58/1067978258.db2.gz JGKDLUYSMMIDSK-UHFFFAOYSA-N 1 1 472.653 4.215 20 10 JICDMO CC(C)[N@H+]1CC[C@H](C(=O)N(Cc2ccco2)Cc2ccc(N(C)C)cc2)[C@@H](c2cnn(C)c2)C1 ZINC000849496578 1069069366 /nfs/dbraw/zinc/06/93/66/1069069366.db2.gz KIKKRIQWTFEOKL-IZZNHLLZSA-N 1 1 463.626 4.122 20 10 JICDMO CC(C)[N@H+]1CC[C@@H](C(=O)NCc2ccc(N3CCC[C@@H](C)C3)c(Cl)c2)[C@@H](c2cnn(C)c2)C1 ZINC000849588218 1069238544 /nfs/dbraw/zinc/23/85/44/1069238544.db2.gz PWACZSQEPMGSAW-UEVCKROQSA-N 1 1 472.077 4.440 20 10 JICDMO CC(C)[N@H+]1CC[C@@H](C(=O)NCc2ccc(N3CCC[C@@H](C)C3)c(Cl)c2)[C@H](c2cnn(C)c2)C1 ZINC000849588217 1069239032 /nfs/dbraw/zinc/23/90/32/1069239032.db2.gz PWACZSQEPMGSAW-PTUXOGIPSA-N 1 1 472.077 4.440 20 10 JICDMO COC[C@H]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC[N@@H+](C)C(C)C)C1 ZINC001315906060 1065390346 /nfs/dbraw/zinc/39/03/46/1065390346.db2.gz NISMXBGTNDBJTQ-QFIPXVFZSA-N 1 1 450.631 4.166 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@@H](C(C)C)C1 ZINC001316067975 1065706889 /nfs/dbraw/zinc/70/68/89/1065706889.db2.gz JUADFKJCWWWNGB-HSZRJFAPSA-N 1 1 464.658 4.413 20 10 JICDMO COC(=O)CCSc1cc(Cl)ccc1NCc1ccc(N2CC[NH+](C)CC2)c(F)c1 ZINC001332999834 1066382648 /nfs/dbraw/zinc/38/26/48/1066382648.db2.gz HRXRBVUTBRMYDR-UHFFFAOYSA-N 1 1 451.995 4.498 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2cccc(C[N@@H+]3CCC[C@@H]3C(N)=O)c2)c1 ZINC001337779083 1066509870 /nfs/dbraw/zinc/50/98/70/1066509870.db2.gz KLRBEGHFZBLCGL-HSZRJFAPSA-N 1 1 450.970 4.450 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2cccc(C[N@H+]3CCC[C@@H]3C(N)=O)c2)c1 ZINC001337779083 1066509883 /nfs/dbraw/zinc/50/98/83/1066509883.db2.gz KLRBEGHFZBLCGL-HSZRJFAPSA-N 1 1 450.970 4.450 20 10 JICDMO COc1ccccc1N1C(=O)c2ccccc2/C(=C/c2ccc(N3CC[NH+](C)CC3)c(F)c2)C1=O ZINC001317891562 1066761029 /nfs/dbraw/zinc/76/10/29/1066761029.db2.gz ZHBHNYHWXSBRKC-XLNRJJMWSA-N 1 1 471.532 4.314 20 10 JICDMO COc1ccc(CCN2C(=O)/C(=C/c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001317946861 1066804783 /nfs/dbraw/zinc/80/47/83/1066804783.db2.gz XVCPMRYYNLNDCP-JWGURIENSA-N 1 1 471.623 4.030 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCc2cccc(C[N@H+]3CCC[C@H](C(N)=O)C3)c2)c1 ZINC001318354295 1067029673 /nfs/dbraw/zinc/02/96/73/1067029673.db2.gz NOOZHUDOAQBRKG-QFIPXVFZSA-N 1 1 479.024 4.375 20 10 JICDMO Cc1cc(Br)c(O)c(C[NH2+][C@H]2CCCN(c3ccc(OC(F)F)cc3)C2=O)c1 ZINC001200485969 1068716933 /nfs/dbraw/zinc/71/69/33/1068716933.db2.gz JBGFKMQXOMLQHP-KRWDZBQOSA-N 1 1 455.299 4.350 20 10 JICDMO CC(C)[N@H+]1CC[C@H](C(=O)NCc2ccc(N(C)C3CCCCC3)cc2)[C@H](c2cnn(C)c2)C1 ZINC000849511798 1069096101 /nfs/dbraw/zinc/09/61/01/1069096101.db2.gz UQSKRPUATXQKQW-UIOOFZCWSA-N 1 1 451.659 4.319 20 10 JICDMO CC(C)[N@H+]1CC[C@H](C(=O)NCc2ccc(N(C)C3CCCCC3)cc2)[C@@H](c2cnn(C)c2)C1 ZINC000849511797 1069096484 /nfs/dbraw/zinc/09/64/84/1069096484.db2.gz UQSKRPUATXQKQW-IZZNHLLZSA-N 1 1 451.659 4.319 20 10 JICDMO CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)Nc2cc(C(=O)N(C)C)ccc2Cl)C1 ZINC001356000558 1067627852 /nfs/dbraw/zinc/62/78/52/1067627852.db2.gz DPWKBDISNASZNV-UHFFFAOYSA-N 1 1 452.986 4.402 20 10 JICDMO COc1ccc(N2CCCN(c3nnc(CC(C)C)n3C[C@H]3CCC[N@H+](C(C)C)C3)CC2)cc1 ZINC001300248249 1067982557 /nfs/dbraw/zinc/98/25/57/1067982557.db2.gz WSQNOLOXCGYNRC-QHCPKHFHSA-N 1 1 468.690 4.322 20 10 JICDMO COc1ccc(CNC(=O)Cn2c3ccccc3c3c2CC[N@@H+](C(C)C)C3)cc1OC(F)F ZINC001353696451 1068471011 /nfs/dbraw/zinc/47/10/11/1068471011.db2.gz GFISBYDLXIDVID-UHFFFAOYSA-N 1 1 457.521 4.334 20 10 JICDMO CC[NH+]1CCN(C(=O)CC2CCN(C(=O)c3cc(-n4c(C)ccc4C)ccc3Cl)CC2)CC1 ZINC001318613555 1067056815 /nfs/dbraw/zinc/05/68/15/1067056815.db2.gz SYOOJFZTYWJKQD-UHFFFAOYSA-N 1 1 471.045 4.154 20 10 JICDMO CC(C)[N@H+]1CC[C@@H](C(=O)N(Cc2ccco2)Cc2ccc(N(C)C)cc2)[C@@H](c2cnn(C)c2)C1 ZINC000849496567 1069069571 /nfs/dbraw/zinc/06/95/71/1069069571.db2.gz KIKKRIQWTFEOKL-CLJLJLNGSA-N 1 1 463.626 4.122 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)NCc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC001317843572 1066726222 /nfs/dbraw/zinc/72/62/22/1066726222.db2.gz NJYOFRRIWLDHQQ-UHFFFAOYSA-N 1 1 464.997 4.065 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(/Cl)c3nnc(C(=O)NCc4ccc(F)cc4)s3)cc2F)CC1 ZINC001323446128 1067321296 /nfs/dbraw/zinc/32/12/96/1067321296.db2.gz YBWPFSNYRIJWTG-LDADJPATSA-N 1 1 489.979 4.235 20 10 JICDMO CC(C)(C)[N@H+]1CCCN(c2nnc(Cc3ccccn3)n2CCCSc2nccs2)CC1 ZINC001359548481 1069855156 /nfs/dbraw/zinc/85/51/56/1069855156.db2.gz CJIQSYSRGJFDQZ-UHFFFAOYSA-N 1 1 471.700 4.213 20 10 JICDMO CCOC(=O)c1ccc(N2C(=O)/C(=C/c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001317946167 1066804290 /nfs/dbraw/zinc/80/42/90/1066804290.db2.gz LAZZJXUQLXJZHF-QNGOZBTKSA-N 1 1 485.606 4.160 20 10 JICDMO COc1ccc(N2CCCN(c3nnc(CC(C)C)n3C[C@@H]3CCC[N@H+](C(C)C)C3)CC2)cc1 ZINC001300248248 1067983122 /nfs/dbraw/zinc/98/31/22/1067983122.db2.gz WSQNOLOXCGYNRC-HSZRJFAPSA-N 1 1 468.690 4.322 20 10 JICDMO CC(C)[N@H+]1CC[C@H](C(=O)N(Cc2ccco2)Cc2ccc(N(C)C)cc2)[C@H](c2cnn(C)c2)C1 ZINC000849496582 1069069409 /nfs/dbraw/zinc/06/94/09/1069069409.db2.gz KIKKRIQWTFEOKL-UIOOFZCWSA-N 1 1 463.626 4.122 20 10 JICDMO CC(C)[N@H+]1CC[C@H](C(=O)NCc2ccc(N3CCC[C@@H](C)C3)c(Cl)c2)[C@@H](c2cnn(C)c2)C1 ZINC000849588219 1069238835 /nfs/dbraw/zinc/23/88/35/1069238835.db2.gz PWACZSQEPMGSAW-WTIAFYNJSA-N 1 1 472.077 4.440 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@H](C)[C@H]1C ZINC001316068882 1065707757 /nfs/dbraw/zinc/70/77/57/1065707757.db2.gz SBYLPBGUGRETAT-PZJWPPBQSA-N 1 1 450.631 4.166 20 10 JICDMO C[NH+]1CCN(c2ccc(CNc3ccc(C(=O)NCc4ccc(F)cc4)cc3)cc2F)CC1 ZINC001337568592 1066494146 /nfs/dbraw/zinc/49/41/46/1066494146.db2.gz BKGZMDQQIWPFCL-UHFFFAOYSA-N 1 1 450.533 4.259 20 10 JICDMO COc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(N3CC[NH+](C)CC3)c(F)c2)c(OC)c1 ZINC001337568875 1066494844 /nfs/dbraw/zinc/49/48/44/1066494844.db2.gz OBROBTQNNNXTDS-AREMUKBSSA-N 1 1 476.552 4.366 20 10 JICDMO COc1ccc(N2C(=O)c3ccccc3N[C@@H]2c2ccc(N3CC[NH+](C)CC3)c(F)c2)c(OC)c1 ZINC001337568876 1066494924 /nfs/dbraw/zinc/49/49/24/1066494924.db2.gz OBROBTQNNNXTDS-SANMLTNESA-N 1 1 476.552 4.366 20 10 JICDMO CCOC(=O)c1c(NC(=O)CC[N@H+]2CCC[C@H](C(=O)NC3CC3)C2)sc(C)c1-c1ccccc1 ZINC001338259316 1066541381 /nfs/dbraw/zinc/54/13/81/1066541381.db2.gz QBEXZMNGZFQRAM-IBGZPJMESA-N 1 1 483.634 4.219 20 10 JICDMO CC(C)[N@H+]1CC[C@H](C(=O)NCc2ccc(N3CCC[C@@H](C)C3)c(Cl)c2)[C@H](c2cnn(C)c2)C1 ZINC000849588216 1069238732 /nfs/dbraw/zinc/23/87/32/1069238732.db2.gz PWACZSQEPMGSAW-OIBXWCBGSA-N 1 1 472.077 4.440 20 10 JICDMO COC[C@@H]1CCO[C@@H]1c1nnc(N(C)Cc2ccccc2O)n1CC(C)(C)[N@@H+]1C[C@H](C)C[C@H](C)C1 ZINC001316274195 1066023412 /nfs/dbraw/zinc/02/34/12/1066023412.db2.gz IIFPBTHPBJXBRW-MNHFLQJXSA-N 1 1 485.673 4.101 20 10 JICDMO CCOC(=O)c1ccc(N2C(=O)/C(=C\c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001317946168 1066804204 /nfs/dbraw/zinc/80/42/04/1066804204.db2.gz LAZZJXUQLXJZHF-RCCKNPSSSA-N 1 1 485.606 4.160 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1C[C@@H](C)C[C@H](C)C1 ZINC001316067688 1065706196 /nfs/dbraw/zinc/70/61/96/1065706196.db2.gz HCMKDMNAERIQTE-SFTDATJTSA-N 1 1 464.658 4.413 20 10 JICDMO C[NH+]1CCN(c2ccc([C@H]3Nc4ccc(Cl)cc4C(=O)N3c3ccncc3)cc2F)CC1 ZINC001331743986 1066362713 /nfs/dbraw/zinc/36/27/13/1066362713.db2.gz SGEIDTAKJQHKDW-QHCPKHFHSA-N 1 1 451.933 4.397 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC001337764786 1066509157 /nfs/dbraw/zinc/50/91/57/1066509157.db2.gz AZJFLPHEAZFYDA-UHFFFAOYSA-N 1 1 450.970 4.387 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(/Cl)c3nnc(C(=O)Nc4ccccc4)s3)cc2F)CC1 ZINC001319160946 1067068738 /nfs/dbraw/zinc/06/87/38/1067068738.db2.gz LZKDYEIGGPUPDU-GHRIWEEISA-N 1 1 457.962 4.418 20 10 JICDMO COc1ccc(CN2C(=O)c3ccccc3/C(=C/c3ccc(N4CC[NH+](C)CC4)c(F)c3)C2=O)cc1 ZINC001323443553 1067320804 /nfs/dbraw/zinc/32/08/04/1067320804.db2.gz OOYPVZYWGOUDLT-UQQQWYQISA-N 1 1 485.559 4.309 20 10 JICDMO COc1ccc(N2CCN(c3nnc(C(C)(C)C)n3CC[N@H+]3CCCC(C)(C)C3)CC2)cc1F ZINC001300246712 1067976850 /nfs/dbraw/zinc/97/68/50/1067976850.db2.gz HINLUYFISLFOQW-UHFFFAOYSA-N 1 1 472.653 4.172 20 10 JICDMO COc1ccc(N2CCN(c3nnc(CC(C)(C)C)n3CCC[N@@H+](C)C(C)C)CC2)cc1F ZINC001300247090 1067978399 /nfs/dbraw/zinc/97/83/99/1067978399.db2.gz JUGXQWIEEYRNAG-UHFFFAOYSA-N 1 1 460.642 4.071 20 10 JICDMO COc1ccc(N2CCN(c3nnc(-c4ccc(C)o4)n3CCC[N@@H+](C)C(C)C)CC2)cc1F ZINC001300248031 1067982026 /nfs/dbraw/zinc/98/20/26/1067982026.db2.gz TZCZJDGEDKRZFT-UHFFFAOYSA-N 1 1 470.593 4.051 20 10 JICDMO COC[C@@H]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CC[N@@H+](C)C(C)C)C1 ZINC001315906059 1065389695 /nfs/dbraw/zinc/38/96/95/1065389695.db2.gz NISMXBGTNDBJTQ-JOCHJYFZSA-N 1 1 450.631 4.166 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@H](C(C)C)C1 ZINC001316067976 1065706737 /nfs/dbraw/zinc/70/67/37/1065706737.db2.gz JUADFKJCWWWNGB-QHCPKHFHSA-N 1 1 464.658 4.413 20 10 JICDMO C[N@H+](CC(=O)N(CC(F)(F)F)c1ccc(Cl)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC001317892461 1066762216 /nfs/dbraw/zinc/76/22/16/1066762216.db2.gz UBGXWDYAPJPROU-UHFFFAOYSA-N 1 1 455.908 4.204 20 10 JICDMO C[N@@H+](CC(=O)N(CC(F)(F)F)c1ccc(Cl)cc1)Cc1ccc(N2CCOCC2)cc1 ZINC001317892461 1066762222 /nfs/dbraw/zinc/76/22/22/1066762222.db2.gz UBGXWDYAPJPROU-UHFFFAOYSA-N 1 1 455.908 4.204 20 10 JICDMO CC(=O)c1ccc(N2C(=O)C(=Cc3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001323441444 1067320938 /nfs/dbraw/zinc/32/09/38/1067320938.db2.gz LENDTCVNTNWFHS-STZFKDTASA-N 1 1 455.580 4.186 20 10 JICDMO C[NH+](C)[C@@H](C(=O)NCc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cccc(Cl)c1 ZINC001355707156 1067557885 /nfs/dbraw/zinc/55/78/85/1067557885.db2.gz FQGOJJJSZHMKOY-HXUWFJFHSA-N 1 1 455.908 4.115 20 10 JICDMO CCCCCC(=O)NC1CCN(C(=O)Cn2c3ccccc3c3c2CC[N@@H+](C(C)C)C3)CC1 ZINC001358140889 1068029493 /nfs/dbraw/zinc/02/94/93/1068029493.db2.gz CJYDKAFSQLWIFW-UHFFFAOYSA-N 1 1 452.643 4.095 20 10 JICDMO CC(C)(C)[N@H+]1CCCN(c2nnc(-c3ccccn3)n2CCCSc2nccs2)CC1 ZINC001359547821 1069853987 /nfs/dbraw/zinc/85/39/87/1069853987.db2.gz DCSBZKSDRBYKOV-UHFFFAOYSA-N 1 1 457.673 4.290 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@H](C)[C@@H]1C ZINC001316068881 1065707887 /nfs/dbraw/zinc/70/78/87/1065707887.db2.gz SBYLPBGUGRETAT-FPOVZHCZSA-N 1 1 450.631 4.166 20 10 JICDMO CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)C1 ZINC001352101740 1067287294 /nfs/dbraw/zinc/28/72/94/1067287294.db2.gz CASDCCCXUQNVLV-UHFFFAOYSA-N 1 1 459.999 4.103 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CC[C@@H](C)[C@@H]1C ZINC001316068880 1065708220 /nfs/dbraw/zinc/70/82/20/1065708220.db2.gz SBYLPBGUGRETAT-CTNGQTDRSA-N 1 1 450.631 4.166 20 10 JICDMO C[NH+]1CCN(c2ccc([C@H]3Nc4ccccc4C(=O)N3Cc3ccc4c(c3)OCO4)cc2F)CC1 ZINC001317895218 1066765659 /nfs/dbraw/zinc/76/56/59/1066765659.db2.gz RWZQPNTUQWYJBZ-SANMLTNESA-N 1 1 474.536 4.073 20 10 JICDMO COc1ccc(OC)c(N2C(=O)/C(=C\c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)c1 ZINC001318226071 1066970834 /nfs/dbraw/zinc/97/08/34/1066970834.db2.gz BFYKZLNEZIZSID-FYJGNVAPSA-N 1 1 473.595 4.001 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(\Cl)c3nnc(C(=O)Nc4ccccc4)s3)cc2F)CC1 ZINC001319160950 1067068631 /nfs/dbraw/zinc/06/86/31/1067068631.db2.gz LZKDYEIGGPUPDU-LGMDPLHJSA-N 1 1 457.962 4.418 20 10 JICDMO CCOc1ccc(N2C(=O)/C(=C\c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001321783699 1067211430 /nfs/dbraw/zinc/21/14/30/1067211430.db2.gz PCLJODNHTAPCJH-RCCKNPSSSA-N 1 1 457.596 4.382 20 10 JICDMO COc1ccc(CN2C(=O)c3ccccc3/C(=C\c3ccc(N4CC[NH+](C)CC4)c(F)c3)C2=O)cc1 ZINC001323443542 1067321170 /nfs/dbraw/zinc/32/11/70/1067321170.db2.gz OOYPVZYWGOUDLT-KOEQRZSOSA-N 1 1 485.559 4.309 20 10 JICDMO CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)Nc2ccc(C(=O)N(C)C)c(Cl)c2)C1 ZINC001355495540 1067489518 /nfs/dbraw/zinc/48/95/18/1067489518.db2.gz UCWDVWLORNMVMY-UHFFFAOYSA-N 1 1 452.986 4.402 20 10 JICDMO CC(C)[N@H+]1CC[C@@H](C(=O)NCc2ccc(N(C)C3CCCCC3)cc2)[C@@H](c2cnn(C)c2)C1 ZINC000849511795 1069095532 /nfs/dbraw/zinc/09/55/32/1069095532.db2.gz UQSKRPUATXQKQW-CLJLJLNGSA-N 1 1 451.659 4.319 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(\Cl)c3nnc(C(=O)NCc4ccccc4)s3)cc2F)CC1 ZINC001317892979 1066762696 /nfs/dbraw/zinc/76/26/96/1066762696.db2.gz DTOVQGIUXZJTSK-AQTBWJFISA-N 1 1 471.989 4.096 20 10 JICDMO COc1ccc(OC)c(N2C(=O)/C(=C/c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)c1 ZINC001318226069 1066970513 /nfs/dbraw/zinc/97/05/13/1066970513.db2.gz BFYKZLNEZIZSID-BKUYFWCQSA-N 1 1 473.595 4.001 20 10 JICDMO CCOc1ccc(N2C(=O)/C(=C/c3ccc(N4CC[NH+](C)CC4)c(F)c3)SC2=S)cc1 ZINC001321783695 1067211788 /nfs/dbraw/zinc/21/17/88/1067211788.db2.gz PCLJODNHTAPCJH-QNGOZBTKSA-N 1 1 457.596 4.382 20 10 JICDMO CCN1CCN(c2ccc(C[NH2+]Cc3c(C)nn(-c4ccc(F)cc4F)c3C)cc2F)CC1 ZINC001200152239 1067770712 /nfs/dbraw/zinc/77/07/12/1067770712.db2.gz RSBCDXKFPHFAJV-UHFFFAOYSA-N 1 1 457.544 4.338 20 10 JICDMO COc1ccc(N2CCCN(c3nnc(CC(C)(C)C)n3CCC[N@@H+](C)C(C)C)CC2)cc1 ZINC001300246975 1067977121 /nfs/dbraw/zinc/97/71/21/1067977121.db2.gz FYMWAGGXYOECAC-UHFFFAOYSA-N 1 1 456.679 4.322 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1C[C@H](C)C[C@@H](C)C1 ZINC001316067686 1065706103 /nfs/dbraw/zinc/70/61/03/1065706103.db2.gz HCMKDMNAERIQTE-NHCUHLMSSA-N 1 1 464.658 4.413 20 10 JICDMO CO[C@@H]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCC[N@@H+](C)C(C)C)C1 ZINC001316315071 1066071210 /nfs/dbraw/zinc/07/12/10/1066071210.db2.gz XNWMIVXJLPEBBX-HSZRJFAPSA-N 1 1 450.631 4.308 20 10 JICDMO COc1ccc(-c2cc(NC(=O)NCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2OC)cc1 ZINC001324500802 1066220622 /nfs/dbraw/zinc/22/06/22/1066220622.db2.gz VJLKDXCJPDOVCW-UHFFFAOYSA-N 1 1 490.604 4.323 20 10 JICDMO Cc1ccc(C[N@H+]2CCCN(C(=O)NCc3ccc(N4CCOCC4)cc3C(F)(F)F)CC2)cc1 ZINC001317939419 1066798156 /nfs/dbraw/zinc/79/81/56/1066798156.db2.gz KHNPEEQFXISTJI-UHFFFAOYSA-N 1 1 490.570 4.268 20 10 JICDMO CC(C)[N@H+]1CC[C@@H](C(=O)N(Cc2ccco2)Cc2ccc(N(C)C)cc2)[C@H](c2cnn(C)c2)C1 ZINC000849496573 1069069661 /nfs/dbraw/zinc/06/96/61/1069069661.db2.gz KIKKRIQWTFEOKL-FTJBHMTQSA-N 1 1 463.626 4.122 20 10 JICDMO COc1ccc(C(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl ZINC001324503199 1066221374 /nfs/dbraw/zinc/22/13/74/1066221374.db2.gz VAFSDDOKCPVCKU-UHFFFAOYSA-N 1 1 480.996 4.396 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2ccc(CC(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC001317962494 1066814730 /nfs/dbraw/zinc/81/47/30/1066814730.db2.gz KWHUWHGGMFQOPT-UHFFFAOYSA-N 1 1 464.997 4.316 20 10 JICDMO COCC[NH+]1CCN(c2nnc(-c3cc(C)n(-c4ccccc4)c3C)n2CCC(C)(F)F)CC1 ZINC001316124505 1065792127 /nfs/dbraw/zinc/79/21/27/1065792127.db2.gz WGYXWMLMSWERBG-UHFFFAOYSA-N 1 1 472.584 4.166 20 10 JICDMO CCOC(=O)c1c(NC(=O)CC[N@H+]2CCCN(C(=O)OC)CC2)sc(C)c1-c1ccccc1 ZINC001338249314 1066539982 /nfs/dbraw/zinc/53/99/82/1066539982.db2.gz SLMNYBATKQZXMD-UHFFFAOYSA-N 1 1 473.595 4.003 20 10 JICDMO COc1ccc(N2CCCN(c3nnc(CC(C)C)n3CC(C)(C)[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1 ZINC001315512223 1064450120 /nfs/dbraw/zinc/45/01/20/1064450120.db2.gz KOAYSSBULQMVQR-ZRZAMGCNSA-N 1 1 498.716 4.090 20 10 JICDMO CCN1CCN(c2ccc(C[NH2+]Cc3ccc(OC(F)F)cc3OC(F)F)cc2F)CC1 ZINC001200152670 1067772054 /nfs/dbraw/zinc/77/20/54/1067772054.db2.gz ZSBHMRBPBYRJIP-UHFFFAOYSA-N 1 1 459.459 4.460 20 10 JICDMO Cc1ccc(CNC(=O)c2nnc(/C(Cl)=C/c3ccc(N4CC[NH+](C)CC4)c(F)c3)s2)cc1 ZINC001337565602 1066493799 /nfs/dbraw/zinc/49/37/99/1066493799.db2.gz YARZHVCGCRTUEV-UYRXBGFRSA-N 1 1 486.016 4.404 20 10 JICDMO C[NH+]1CCN(c2ccc(/C=C(/Cl)c3nnc(C(=O)NCc4ccccc4)s3)cc2F)CC1 ZINC001317892984 1066762675 /nfs/dbraw/zinc/76/26/75/1066762675.db2.gz DTOVQGIUXZJTSK-QGOAFFKASA-N 1 1 471.989 4.096 20 10 JICDMO COc1ccc(N2CCN(c3nnc(CC4CCCC4)n3CCC[N@@H+](C)C(C)C)CC2)cc1F ZINC001300248389 1067984638 /nfs/dbraw/zinc/98/46/38/1067984638.db2.gz WVJDNLGKEYFEJH-UHFFFAOYSA-N 1 1 472.653 4.215 20 10 JICDMO COc1ccc(N2CCCN(c3nnc(C)n3CC(C)(C)[N@@H+]3C[C@H](C)C[C@H](C)C3)CC2)cc1 ZINC001315515100 1064461490 /nfs/dbraw/zinc/46/14/90/1064461490.db2.gz GRIIIEBFKDELIE-OYRHEFFESA-N 1 1 454.663 4.068 20 10 JICDMO COCC[N@@H+](C)CCCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1CCC(F)(F)C1 ZINC001316062101 1065699835 /nfs/dbraw/zinc/69/98/35/1065699835.db2.gz AOIDGRJSGVTEDT-UHFFFAOYSA-N 1 1 472.584 4.166 20 10 JICDMO COCC[N@@H+](C)CCn1c(-c2cc(C)n(-c3ccccc3)c2C)nnc1N1C[C@H](C)C[C@H](C)C1 ZINC001316067687 1065705796 /nfs/dbraw/zinc/70/57/96/1065705796.db2.gz HCMKDMNAERIQTE-OYRHEFFESA-N 1 1 464.658 4.413 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2cccc(C[N@@H+]3CCC[C@H]3C(N)=O)c2)c1 ZINC001337779091 1066509668 /nfs/dbraw/zinc/50/96/68/1066509668.db2.gz KLRBEGHFZBLCGL-QHCPKHFHSA-N 1 1 450.970 4.450 20 10 JICDMO Cc1ccc(C)n1-c1ccc(Cl)c(C(=O)Nc2cccc(C[N@H+]3CCC[C@H]3C(N)=O)c2)c1 ZINC001337779091 1066509681 /nfs/dbraw/zinc/50/96/81/1066509681.db2.gz KLRBEGHFZBLCGL-QHCPKHFHSA-N 1 1 450.970 4.450 20 10 JICDMO