smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(Nc2cnccn2)cc([C@H]2CCCN2C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)[nH+]1 ZINC000072372681 556943794 /nfs/dbraw/zinc/94/37/94/556943794.db2.gz QJYXEMHAWWXVMF-OAQYLSRUSA-N 2 1 436.604 4.534 40 0 IJABMP O=C(c1ccc(C[NH+]2CCCC2)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000010691173 556337613 /nfs/dbraw/zinc/33/76/13/556337613.db2.gz XOBDJGKYCPRDOF-UHFFFAOYSA-N 2 1 439.603 4.830 40 0 IJABMP Cc1c(C)n(C[C@H](O)C[N@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c2ccccc12 ZINC000585272017 557150836 /nfs/dbraw/zinc/15/08/36/557150836.db2.gz IOQUEQCJFPUDBH-RUZDIDTESA-N 2 1 449.639 4.616 40 0 IJABMP CC(C)[NH+](CCOc1ccc(C[N@H+]2CCC[C@@](O)(COc3ccccc3)C2)cc1)C(C)C ZINC000585270390 557214043 /nfs/dbraw/zinc/21/40/43/557214043.db2.gz CECUTYLBSFGJEG-MHZLTWQESA-N 2 1 440.628 4.590 40 0 IJABMP COc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccccc1Cl ZINC000016163129 556586776 /nfs/dbraw/zinc/58/67/76/556586776.db2.gz KJEPXXNMZGZDQZ-UHFFFAOYSA-N 2 1 441.797 4.731 40 0 IJABMP Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038753137 556616219 /nfs/dbraw/zinc/61/62/19/556616219.db2.gz NSACPUHGCUGUGL-UHFFFAOYSA-N 2 1 436.559 4.669 40 0 IJABMP Cc1[nH+]ccn1-c1ccccc1CNC(=O)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038753137 556616224 /nfs/dbraw/zinc/61/62/24/556616224.db2.gz NSACPUHGCUGUGL-UHFFFAOYSA-N 2 1 436.559 4.669 40 0 IJABMP CC(C)[NH+](CCOc1ccc(C[N@H+]2CCC[C@](O)(COc3ccccc3)C2)cc1)C(C)C ZINC000585270387 557214108 /nfs/dbraw/zinc/21/41/08/557214108.db2.gz CECUTYLBSFGJEG-HHHXNRCGSA-N 2 1 440.628 4.590 40 0 IJABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831750 556622130 /nfs/dbraw/zinc/62/21/30/556622130.db2.gz QFIPQBBOFWEXLK-UHFFFAOYSA-N 2 1 439.603 4.771 40 0 IJABMP Cc1[nH+]ccn1CCCC(=O)N1CCC[C@H](c2cc(Nc3cccc(F)c3)cc(C)[nH+]2)C1 ZINC000257259392 568692712 /nfs/dbraw/zinc/69/27/12/568692712.db2.gz KYEFFLWEQFSJHC-FQEVSTJZSA-N 2 1 435.547 4.964 40 0 IJABMP CNc1nc([C@H]2CCCC[N@@H+]2Cc2ccccc2-c2ccccc2OC)nc2c1C[NH2+]CC2 ZINC000019710340 569327480 /nfs/dbraw/zinc/32/74/80/569327480.db2.gz QWVMQBYLMQHOKN-XMMPIXPASA-N 2 1 443.595 4.567 40 0 IJABMP CNc1nc([C@H]2CCCC[N@H+]2Cc2ccccc2-c2ccccc2OC)nc2c1C[NH2+]CC2 ZINC000019710340 569327481 /nfs/dbraw/zinc/32/74/81/569327481.db2.gz QWVMQBYLMQHOKN-XMMPIXPASA-N 2 1 443.595 4.567 40 0 IJABMP CCc1[nH+]ccn1C[C@H](C)C(=O)Nc1ccc(Oc2cc(C)nc(C3CC[NH2+]CC3)c2)cc1 ZINC000019523594 556780963 /nfs/dbraw/zinc/78/09/63/556780963.db2.gz WGAFELKVPCGLAT-SFHVURJKSA-N 2 1 447.583 4.683 40 0 IJABMP C[NH+]1CCC(Oc2ccc(NC(=O)[C@@H]3CCC[N@@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597734 557358785 /nfs/dbraw/zinc/35/87/85/557358785.db2.gz RYTIYMOHYSVYKZ-HXUWFJFHSA-N 2 1 442.003 4.664 40 0 IJABMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(F)cc1 ZINC000016688488 556626270 /nfs/dbraw/zinc/62/62/70/556626270.db2.gz PWVQGFIQBUCQHK-UHFFFAOYSA-N 2 1 439.369 4.607 40 0 IJABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038830762 556621711 /nfs/dbraw/zinc/62/17/11/556621711.db2.gz MVGUZZWCKMPIMY-XMMPIXPASA-N 2 1 440.031 4.854 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000248103552 569206968 /nfs/dbraw/zinc/20/69/68/569206968.db2.gz FJMHRDVMGPGWHF-MIZPHKNDSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000248103552 569206971 /nfs/dbraw/zinc/20/69/71/569206971.db2.gz FJMHRDVMGPGWHF-MIZPHKNDSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000248103552 569206972 /nfs/dbraw/zinc/20/69/72/569206972.db2.gz FJMHRDVMGPGWHF-MIZPHKNDSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@@H+](C)C1 ZINC000248103552 569206974 /nfs/dbraw/zinc/20/69/74/569206974.db2.gz FJMHRDVMGPGWHF-MIZPHKNDSA-N 2 1 442.003 4.520 40 0 IJABMP CCOc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccccc1F ZINC000016688717 556626681 /nfs/dbraw/zinc/62/66/81/556626681.db2.gz MTBGZUKMRKLNOP-UHFFFAOYSA-N 2 1 439.369 4.607 40 0 IJABMP COc1ccc(CC[NH2+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1OC ZINC000247915624 569206464 /nfs/dbraw/zinc/20/64/64/569206464.db2.gz MFFBDBNJEMASCK-IZZNHLLZSA-N 2 1 430.592 4.894 40 0 IJABMP CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CC[N@H+](CC(C)(C)C[NH+]4CCCC4)C3)cc2n1 ZINC000012220430 519832853 /nfs/dbraw/zinc/83/28/53/519832853.db2.gz QZBNIVWHHQAKCO-QGZVFWFLSA-N 2 1 437.554 4.783 40 0 IJABMP CC(C)c1cc(C(F)(F)F)n2nc([C@@H]3CC[N@@H+](CC(C)(C)C[NH+]4CCCC4)C3)cc2n1 ZINC000012220430 519832854 /nfs/dbraw/zinc/83/28/54/519832854.db2.gz QZBNIVWHHQAKCO-QGZVFWFLSA-N 2 1 437.554 4.783 40 0 IJABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000225902209 557789630 /nfs/dbraw/zinc/78/96/30/557789630.db2.gz BMVHSNLKXVZXQP-FQEVSTJZSA-N 2 1 436.987 4.719 40 0 IJABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000225902209 557789634 /nfs/dbraw/zinc/78/96/34/557789634.db2.gz BMVHSNLKXVZXQP-FQEVSTJZSA-N 2 1 436.987 4.719 40 0 IJABMP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@H]2C)nnc1CCC[N@@H+]1CCCC[C@H]1C ZINC000260572300 557492579 /nfs/dbraw/zinc/49/25/79/557492579.db2.gz NGXXJAIUSAFSLE-FGZHOGPDSA-N 2 1 440.680 4.622 40 0 IJABMP Nc1[nH+]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1 ZINC000101793481 557126277 /nfs/dbraw/zinc/12/62/77/557126277.db2.gz AECDBHGVIIRMOI-AQYVVDRMSA-N 2 1 439.563 4.916 40 0 investigational IJABMP Cc1[nH+]ccn1CCCC(=O)N1CCC[C@@H](c2cc(Nc3cccc(F)c3)cc(C)[nH+]2)C1 ZINC000257259393 568692752 /nfs/dbraw/zinc/69/27/52/568692752.db2.gz KYEFFLWEQFSJHC-HXUWFJFHSA-N 2 1 435.547 4.964 40 0 IJABMP COc1ccc(CC[NH2+][C@@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1OC ZINC000012113172 523977924 /nfs/dbraw/zinc/97/79/24/523977924.db2.gz MFFBDBNJEMASCK-CLJLJLNGSA-N 2 1 430.592 4.894 40 0 IJABMP CCOc1cc(C[NH2+]CCC[NH2+]C)cc(Br)c1OCc1ccccc1Cl ZINC000016688659 556626691 /nfs/dbraw/zinc/62/66/91/556626691.db2.gz JBWPRCBQPYIJFB-UHFFFAOYSA-N 2 1 441.797 4.779 40 0 IJABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224641161 557634973 /nfs/dbraw/zinc/63/49/73/557634973.db2.gz JGAMAMCDQBCTKZ-UHFFFAOYSA-N 2 1 443.994 4.603 40 0 IJABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000224848755 557658576 /nfs/dbraw/zinc/65/85/76/557658576.db2.gz PBXYRFHZNMYVKO-XMMPIXPASA-N 2 1 440.031 4.854 40 0 IJABMP Nc1[nH+]cnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(C[NH+]2CCC2)C1 ZINC000063308092 556049175 /nfs/dbraw/zinc/04/91/75/556049175.db2.gz AECDBHGVIIRMOI-UHFFFAOYSA-N 2 1 439.563 4.916 40 0 in-vitro IJABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000038831741 556622151 /nfs/dbraw/zinc/62/21/51/556622151.db2.gz CHDRZUZNGPDPNY-UHFFFAOYSA-N 2 1 439.603 4.771 40 0 IJABMP CCc1[nH+]ccn1CC(=O)Nc1ccc([C@@H]2C[C@H]([NH+](CC)CC)C[C@H](C(C)C)O2)cc1 ZINC000019711885 569235105 /nfs/dbraw/zinc/23/51/05/569235105.db2.gz ZSLUPNWWFMOGBI-ZLNRFVROSA-N 2 1 426.605 4.671 40 0 IJABMP CNc1nc([C@@H]2CCCC[N@@H+]2Cc2ccccc2-c2ccccc2OC)nc2c1C[NH2+]CC2 ZINC000019710339 569327510 /nfs/dbraw/zinc/32/75/10/569327510.db2.gz QWVMQBYLMQHOKN-DEOSSOPVSA-N 2 1 443.595 4.567 40 0 IJABMP CNc1nc([C@@H]2CCCC[N@H+]2Cc2ccccc2-c2ccccc2OC)nc2c1C[NH2+]CC2 ZINC000019710339 569327512 /nfs/dbraw/zinc/32/75/12/569327512.db2.gz QWVMQBYLMQHOKN-DEOSSOPVSA-N 2 1 443.595 4.567 40 0 IJABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038830721 556621308 /nfs/dbraw/zinc/62/13/08/556621308.db2.gz JKANFVCGRMDJDH-DEOSSOPVSA-N 2 1 440.031 4.854 40 0 IJABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000038831448 556622173 /nfs/dbraw/zinc/62/21/73/556622173.db2.gz AVWFQCKIFBILCM-UHFFFAOYSA-N 2 1 443.994 4.603 40 0 IJABMP Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(C[N@@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000038756241 556618159 /nfs/dbraw/zinc/61/81/59/556618159.db2.gz GPAUCSHCPYMLDT-UHFFFAOYSA-N 2 1 436.559 4.669 40 0 IJABMP Cc1[nH+]ccn1-c1ccc(CNC(=O)c2ccc(C[N@H+]3CCc4ccccc4C3)cc2)cc1 ZINC000038756241 556618160 /nfs/dbraw/zinc/61/81/60/556618160.db2.gz GPAUCSHCPYMLDT-UHFFFAOYSA-N 2 1 436.559 4.669 40 0 IJABMP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038830724 556621200 /nfs/dbraw/zinc/62/12/00/556621200.db2.gz JKANFVCGRMDJDH-XMMPIXPASA-N 2 1 440.031 4.854 40 0 IJABMP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000038830759 556621683 /nfs/dbraw/zinc/62/16/83/556621683.db2.gz MVGUZZWCKMPIMY-DEOSSOPVSA-N 2 1 440.031 4.854 40 0 IJABMP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000224790654 557651700 /nfs/dbraw/zinc/65/17/00/557651700.db2.gz AAUJBWDLYOLYIV-UHFFFAOYSA-N 2 1 443.994 4.603 40 0 IJABMP CCOc1cc(C[NH2+]CCC[NH2+]C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016688433 556626305 /nfs/dbraw/zinc/62/63/05/556626305.db2.gz JUFROGTYUHAEKX-UHFFFAOYSA-N 2 1 441.797 4.779 40 0 IJABMP CCOc1ccc(C[N@@H+]2CCC[C@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)cc1CO ZINC000072375047 556950288 /nfs/dbraw/zinc/95/02/88/556950288.db2.gz RTJSJFOHHYCXNE-NRFANRHFSA-N 2 1 432.568 4.799 40 0 IJABMP CCOc1ccc(C[N@H+]2CCC[C@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)cc1CO ZINC000072375047 556950293 /nfs/dbraw/zinc/95/02/93/556950293.db2.gz RTJSJFOHHYCXNE-NRFANRHFSA-N 2 1 432.568 4.799 40 0 IJABMP CCOc1ccc(C[N@@H+]2CCC[C@@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)cc1CO ZINC000072375048 556950576 /nfs/dbraw/zinc/95/05/76/556950576.db2.gz RTJSJFOHHYCXNE-OAQYLSRUSA-N 2 1 432.568 4.799 40 0 IJABMP CCOc1ccc(C[N@H+]2CCC[C@@H](c3cc(Nc4ccccn4)cc(C)[nH+]3)C2)cc1CO ZINC000072375048 556950579 /nfs/dbraw/zinc/95/05/79/556950579.db2.gz RTJSJFOHHYCXNE-OAQYLSRUSA-N 2 1 432.568 4.799 40 0 IJABMP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@H]2C)nnc1CCC[N@@H+]1CCCC[C@@H]1C ZINC000260572306 557492496 /nfs/dbraw/zinc/49/24/96/557492496.db2.gz NGXXJAIUSAFSLE-SZPZYZBQSA-N 2 1 440.680 4.622 40 0 IJABMP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@@H]2C)nnc1CCC[N@@H+]1CCCC[C@H]1C ZINC000260572306 557492498 /nfs/dbraw/zinc/49/24/98/557492498.db2.gz NGXXJAIUSAFSLE-SZPZYZBQSA-N 2 1 440.680 4.622 40 0 IJABMP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@@H]2C)nnc1CCC[N@H+]1CCCC[C@H]1C ZINC000260572306 557492500 /nfs/dbraw/zinc/49/25/00/557492500.db2.gz NGXXJAIUSAFSLE-SZPZYZBQSA-N 2 1 440.680 4.622 40 0 IJABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000225902190 557789555 /nfs/dbraw/zinc/78/95/55/557789555.db2.gz BMVHSNLKXVZXQP-HXUWFJFHSA-N 2 1 436.987 4.719 40 0 IJABMP O=C(NCCCNc1cc[nH+]c2cc(Cl)ccc12)[C@@H]1CCC[N@@H+](Cc2ccccc2)C1 ZINC000225902190 557789559 /nfs/dbraw/zinc/78/95/59/557789559.db2.gz BMVHSNLKXVZXQP-HXUWFJFHSA-N 2 1 436.987 4.719 40 0 IJABMP COc1ccc(CC[NH2+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1OC ZINC000247915630 569206564 /nfs/dbraw/zinc/20/65/64/569206564.db2.gz MFFBDBNJEMASCK-UIOOFZCWSA-N 2 1 430.592 4.894 40 0 IJABMP Cc1cc(Nc2cnccn2)cc([C@@H]2CCCN2C(=O)CC2CC(C)(C)[NH2+]C(C)(C)C2)[nH+]1 ZINC000072372680 556943870 /nfs/dbraw/zinc/94/38/70/556943870.db2.gz QJYXEMHAWWXVMF-NRFANRHFSA-N 2 1 436.604 4.534 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000019587555 557501230 /nfs/dbraw/zinc/50/12/30/557501230.db2.gz FJMHRDVMGPGWHF-TXTKFYIRSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000019587555 557501232 /nfs/dbraw/zinc/50/12/32/557501232.db2.gz FJMHRDVMGPGWHF-TXTKFYIRSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000019587555 557501235 /nfs/dbraw/zinc/50/12/35/557501235.db2.gz FJMHRDVMGPGWHF-TXTKFYIRSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@H]([C@@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@@H+](C)C1 ZINC000019587555 557501236 /nfs/dbraw/zinc/50/12/36/557501236.db2.gz FJMHRDVMGPGWHF-TXTKFYIRSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[N@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000248103556 569206995 /nfs/dbraw/zinc/20/69/95/569206995.db2.gz FJMHRDVMGPGWHF-MZKRTTBSSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000248103556 569206996 /nfs/dbraw/zinc/20/69/96/569206996.db2.gz FJMHRDVMGPGWHF-MZKRTTBSSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000248103556 569206997 /nfs/dbraw/zinc/20/69/97/569206997.db2.gz FJMHRDVMGPGWHF-MZKRTTBSSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@@H+](C)C1 ZINC000248103556 569206998 /nfs/dbraw/zinc/20/69/98/569206998.db2.gz FJMHRDVMGPGWHF-MZKRTTBSSA-N 2 1 442.003 4.520 40 0 IJABMP COc1cc(C[NH2+]CCC[NH+](C)C)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016163125 556586768 /nfs/dbraw/zinc/58/67/68/556586768.db2.gz ZBYPNHPYBJQSIG-UHFFFAOYSA-N 2 1 441.797 4.731 40 0 IJABMP CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CC[N@H+](CC(C)(C)C[NH+]4CCCC4)C3)cc2n1 ZINC000012220431 519832941 /nfs/dbraw/zinc/83/29/41/519832941.db2.gz QZBNIVWHHQAKCO-KRWDZBQOSA-N 2 1 437.554 4.783 40 0 IJABMP CC(C)c1cc(C(F)(F)F)n2nc([C@H]3CC[N@@H+](CC(C)(C)C[NH+]4CCCC4)C3)cc2n1 ZINC000012220431 519832942 /nfs/dbraw/zinc/83/29/42/519832942.db2.gz QZBNIVWHHQAKCO-KRWDZBQOSA-N 2 1 437.554 4.783 40 0 IJABMP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224520170 557615809 /nfs/dbraw/zinc/61/58/09/557615809.db2.gz YGVMYALWJQMFLC-UHFFFAOYSA-N 2 1 443.994 4.603 40 0 IJABMP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@@H]2C)nnc1CCC[N@@H+]1CCCC[C@@H]1C ZINC000225152828 557692903 /nfs/dbraw/zinc/69/29/03/557692903.db2.gz NGXXJAIUSAFSLE-VXKWHMMOSA-N 2 1 440.680 4.622 40 0 IJABMP O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCC[N@H+](Cc2ccccc2Cl)C1 ZINC000224848805 557658567 /nfs/dbraw/zinc/65/85/67/557658567.db2.gz PBXYRFHZNMYVKO-DEOSSOPVSA-N 2 1 440.031 4.854 40 0 IJABMP O=C(NCc1cccc(C[NH+]2CCCC2)c1)C1CC[NH+](Cc2c(F)cccc2Cl)CC1 ZINC000038831457 556622187 /nfs/dbraw/zinc/62/21/87/556622187.db2.gz OCOGDRHSJBESRR-UHFFFAOYSA-N 2 1 443.994 4.603 40 0 IJABMP COc1ccc(C[N@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1Cn1cccn1 ZINC000019461041 556767465 /nfs/dbraw/zinc/76/74/65/556767465.db2.gz YLXPFMNNSCHEDE-UHFFFAOYSA-N 2 1 447.627 4.646 40 0 IJABMP COc1ccc(C[N@@H+](Cc2ccncc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1Cn1cccn1 ZINC000019461041 556767467 /nfs/dbraw/zinc/76/74/67/556767467.db2.gz YLXPFMNNSCHEDE-UHFFFAOYSA-N 2 1 447.627 4.646 40 0 IJABMP CCc1[nH+]ccn1C[C@@H](C)C(=O)N1CCC(c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)CC1 ZINC000257265668 568695926 /nfs/dbraw/zinc/69/59/26/568695926.db2.gz LZULKUUMDASYEE-GOSISDBHSA-N 2 1 446.599 4.638 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[N@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000019587551 569227346 /nfs/dbraw/zinc/22/73/46/569227346.db2.gz FJMHRDVMGPGWHF-VIZSFHNOSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[N@@H+](Cc3ccccc3Cl)C2)[NH+](C)C1 ZINC000019587551 569227348 /nfs/dbraw/zinc/22/73/48/569227348.db2.gz FJMHRDVMGPGWHF-VIZSFHNOSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@H+](C)C1 ZINC000019587551 569227350 /nfs/dbraw/zinc/22/73/50/569227350.db2.gz FJMHRDVMGPGWHF-VIZSFHNOSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccccc1NC(=O)[C@@H]1C[C@@H]([C@@H]2CCC[NH+](Cc3ccccc3Cl)C2)[N@@H+](C)C1 ZINC000019587551 569227351 /nfs/dbraw/zinc/22/73/51/569227351.db2.gz FJMHRDVMGPGWHF-VIZSFHNOSA-N 2 1 442.003 4.520 40 0 IJABMP COc1ccc(CC[NH2+][C@H]2CC[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1OC ZINC000012113173 523978422 /nfs/dbraw/zinc/97/84/22/523978422.db2.gz MFFBDBNJEMASCK-FTJBHMTQSA-N 2 1 430.592 4.894 40 0 IJABMP CCc1[nH+]ccn1C[C@@H](C)C(=O)Nc1ccc(Oc2cc(C)nc(C3CC[NH2+]CC3)c2)cc1 ZINC000019523593 556781157 /nfs/dbraw/zinc/78/11/57/556781157.db2.gz WGAFELKVPCGLAT-GOSISDBHSA-N 2 1 447.583 4.683 40 0 IJABMP CCCC[N@@H+](CCC)CCCc1nnc(CCC[NH+]2CCCCCC2)n1-n1cccc1 ZINC000225153153 557693040 /nfs/dbraw/zinc/69/30/40/557693040.db2.gz ZVQGHFYOVDIMSK-UHFFFAOYSA-N 2 1 428.669 4.644 40 0 IJABMP Cc1c(C)n(C[C@@H](O)C[N@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c2ccccc12 ZINC000585272027 557150688 /nfs/dbraw/zinc/15/06/88/557150688.db2.gz IOQUEQCJFPUDBH-VWLOTQADSA-N 2 1 449.639 4.616 40 0 IJABMP CCc1[nH+]ccn1C[C@H](C)C(=O)N1CCC(c2cc(Nc3cccc(C)n3)cc(C)[nH+]2)CC1 ZINC000257265669 568695796 /nfs/dbraw/zinc/69/57/96/568695796.db2.gz LZULKUUMDASYEE-SFHVURJKSA-N 2 1 446.599 4.638 40 0 IJABMP Nc1[nH+]cnc2c1c(-c1ccc(OCc3ccccc3)cc1)cn2C1CC(C[NH+]2CCC2)C1 ZINC000049034948 556703560 /nfs/dbraw/zinc/70/35/60/556703560.db2.gz MJEHBQIPZHTMNZ-UHFFFAOYSA-N 2 1 439.563 4.916 40 0 in-vitro IJABMP C[NH+]1CCC(Oc2ccc(NC(=O)[C@H]3CCC[N@@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597785 557358916 /nfs/dbraw/zinc/35/89/16/557358916.db2.gz RYTIYMOHYSVYKZ-FQEVSTJZSA-N 2 1 442.003 4.664 40 0 IJABMP O=C(NCc1ccccc1C[NH+]1CCCC1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1 ZINC000224804897 557653369 /nfs/dbraw/zinc/65/33/69/557653369.db2.gz GBVVMMDOONELSG-UHFFFAOYSA-N 2 1 443.994 4.603 40 0 IJABMP