smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Brc1cccc[n+]1-c1ccc2cc(-[n+]3ccccc3Br)ccc2c1 ZINC000001870628 555721919 /nfs/dbraw/zinc/72/19/19/555721919.db2.gz AELABBYPSJDWON-UHFFFAOYSA-N 2 0 442.154 4.918 40 0 IJABRP Cc1c(C)n(C[C@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c2ccccc12 ZINC000585272017 557150830 /nfs/dbraw/zinc/15/08/30/557150830.db2.gz IOQUEQCJFPUDBH-RUZDIDTESA-N 2 0 449.639 4.616 40 0 IJABRP CC(C)[NH+](CCOc1ccc(C[N@@H+]2CCC[C@@](O)(COc3ccccc3)C2)cc1)C(C)C ZINC000585270390 557214036 /nfs/dbraw/zinc/21/40/36/557214036.db2.gz CECUTYLBSFGJEG-MHZLTWQESA-N 2 0 440.628 4.590 40 0 IJABRP O[C@@H](C[NH+]1CCCCC1)c1ccc(CCc2ccc([C@@H](O)C[NH+]3CCCCC3)cc2)cc1 ZINC000004808237 556012743 /nfs/dbraw/zinc/01/27/43/556012743.db2.gz CAOKTYHUSOPPND-NSOVKSMOSA-N 2 0 436.640 4.510 40 0 IJABRP CC(C)[NH+](CCOc1ccc(C[N@@H+]2CCC[C@](O)(COc3ccccc3)C2)cc1)C(C)C ZINC000585270387 557214102 /nfs/dbraw/zinc/21/41/02/557214102.db2.gz CECUTYLBSFGJEG-HHHXNRCGSA-N 2 0 440.628 4.590 40 0 IJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000224839492 557657203 /nfs/dbraw/zinc/65/72/03/557657203.db2.gz UNTIZUSBHMZABZ-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP COc1ccc(CCc2cccc[n+]2C)cc1Oc1ccc(CCc2cccc[n+]2C)cc1 ZINC000035973572 523985246 /nfs/dbraw/zinc/98/52/46/523985246.db2.gz XGQZLOMACBKGGQ-UHFFFAOYSA-N 2 0 440.587 4.707 40 0 IJABRP O=C(NCc1cccc(C[NH+]2CCCC2)c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038831750 556622128 /nfs/dbraw/zinc/62/21/28/556622128.db2.gz QFIPQBBOFWEXLK-UHFFFAOYSA-N 2 0 439.603 4.771 40 0 IJABRP C[NH+]1CCC(Oc2ccc(NC(=O)[C@@H]3CCC[N@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597734 557358780 /nfs/dbraw/zinc/35/87/80/557358780.db2.gz RYTIYMOHYSVYKZ-HXUWFJFHSA-N 2 0 442.003 4.664 40 0 IJABRP CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](Cc4[nH]cnc4C)CC3)CO[C@H]21 ZINC000257236796 568682133 /nfs/dbraw/zinc/68/21/33/568682133.db2.gz HDVFRCQTFISNQM-SIKLNZKXSA-N 2 0 425.573 4.648 40 0 IJABRP O[C@@](CC[NH+]1CCCCC1)(c1cccs1)[C@](O)(CC[NH+]1CCCCC1)c1cccs1 ZINC000004990877 556025921 /nfs/dbraw/zinc/02/59/21/556025921.db2.gz HBXJXJWAEPGUAF-ZEQRLZLVSA-N 2 0 448.698 4.637 40 0 IJABRP C[NH+]1CCC(Oc2ccc(NC(=O)C3CC[NH+](Cc4ccc(Cl)cc4)CC3)cc2)CC1 ZINC000219414740 557243576 /nfs/dbraw/zinc/24/35/76/557243576.db2.gz YOTRSOHHAXTCME-UHFFFAOYSA-N 2 0 442.003 4.664 40 0 IJABRP C[NH+](C)CCCN1c2ccccc2C[C@H](C(=O)OCCC[NH+]2CCCCC2)c2ccccc21 ZINC000016163114 556586680 /nfs/dbraw/zinc/58/66/80/556586680.db2.gz IGRMXVCOGVNMEY-VWLOTQADSA-N 2 0 449.639 4.835 40 0 IJABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831279 556621739 /nfs/dbraw/zinc/62/17/39/556621739.db2.gz DELGFYTZWDXLRJ-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000224839621 557657281 /nfs/dbraw/zinc/65/72/81/557657281.db2.gz RDBKQYNFSKINKA-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830762 556621708 /nfs/dbraw/zinc/62/17/08/556621708.db2.gz MVGUZZWCKMPIMY-XMMPIXPASA-N 2 0 440.031 4.854 40 0 IJABRP CCOc1ccc(C[NH+]2CCC(c3cc(Nc4ccccn4)cc(C)[nH+]3)CC2)cc1CO ZINC000257326401 568722738 /nfs/dbraw/zinc/72/27/38/568722738.db2.gz WXCBJVJOMFPFTB-UHFFFAOYSA-N 2 0 432.568 4.799 40 0 IJABRP CCOc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](C4CC[NH+](C)CC4)CC3)CO[C@H]21 ZINC000257268453 568697032 /nfs/dbraw/zinc/69/70/32/568697032.db2.gz MLSRATGSQVGYTL-JTHBVZDNSA-N 2 0 428.617 4.510 40 0 IJABRP COc1ccc(CC[NH2+][C@@H]2CC[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1OC ZINC000247915624 569206462 /nfs/dbraw/zinc/20/64/62/569206462.db2.gz MFFBDBNJEMASCK-IZZNHLLZSA-N 2 0 430.592 4.894 40 0 IJABRP O[C@](CC[NH+]1CCCCC1)(c1cccs1)[C@@](O)(CC[NH+]1CCCCC1)c1cccs1 ZINC000004990876 556025878 /nfs/dbraw/zinc/02/58/78/556025878.db2.gz HBXJXJWAEPGUAF-DNQXCXABSA-N 2 0 448.698 4.637 40 0 IJABRP C[NH+]1CCC(Oc2ccc(NC(=O)C3CC[NH+](Cc4ccccc4Cl)CC3)cc2)CC1 ZINC000219411587 557243386 /nfs/dbraw/zinc/24/33/86/557243386.db2.gz LUQVPVHRYSCNRW-UHFFFAOYSA-N 2 0 442.003 4.664 40 0 IJABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@H]2C)nnc1CCC[N@H+]1CCCC[C@H]1C ZINC000260572300 557492577 /nfs/dbraw/zinc/49/25/77/557492577.db2.gz NGXXJAIUSAFSLE-FGZHOGPDSA-N 2 0 440.680 4.622 40 0 IJABRP O[C@@](CC[NH+]1CCCCC1)(c1cccs1)[C@@](O)(CC[NH+]1CCCCC1)c1cccs1 ZINC000004990875 556025868 /nfs/dbraw/zinc/02/58/68/556025868.db2.gz HBXJXJWAEPGUAF-PSWAGMNNSA-N 2 0 448.698 4.637 40 0 IJABRP Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@@H](C[NH+]2CCC2)C1 ZINC000101793481 557126270 /nfs/dbraw/zinc/12/62/70/557126270.db2.gz AECDBHGVIIRMOI-AQYVVDRMSA-N 2 0 439.563 4.916 40 0 investigational IJABRP O=C(NCc1ccccc1C[NH+]1CCCC1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000224758284 557648414 /nfs/dbraw/zinc/64/84/14/557648414.db2.gz DOCLGHSXSDQKJG-UHFFFAOYSA-N 2 0 439.603 4.771 40 0 IJABRP COc1ccc(CC[NH2+][C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1OC ZINC000012113172 523977916 /nfs/dbraw/zinc/97/79/16/523977916.db2.gz MFFBDBNJEMASCK-CLJLJLNGSA-N 2 0 430.592 4.894 40 0 IJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000224848755 557658575 /nfs/dbraw/zinc/65/85/75/557658575.db2.gz PBXYRFHZNMYVKO-XMMPIXPASA-N 2 0 440.031 4.854 40 0 IJABRP COc1ccc(CCc2ccc[n+](C)c2)cc1Oc1ccc(CCc2ccc[n+](C)c2)cc1 ZINC000035973582 523985228 /nfs/dbraw/zinc/98/52/28/523985228.db2.gz DLWMWEKHOCTXKY-UHFFFAOYSA-N 2 0 440.587 4.707 40 0 IJABRP O=C(NCc1ccc(C[NH+]2CCCC2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000038831741 556622147 /nfs/dbraw/zinc/62/21/47/556622147.db2.gz CHDRZUZNGPDPNY-UHFFFAOYSA-N 2 0 439.603 4.771 40 0 IJABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831259 556621718 /nfs/dbraw/zinc/62/17/18/556621718.db2.gz YKFCLWGXACDBDX-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP O[C@@H](C[NH+]1CCCCC1)c1ccc(CCc2ccc([C@H](O)C[NH+]3CCCCC3)cc2)cc1 ZINC000004808233 556012769 /nfs/dbraw/zinc/01/27/69/556012769.db2.gz CAOKTYHUSOPPND-HNRBIFIRSA-N 2 0 436.640 4.510 40 0 IJABRP C[NH+](C)CCCN1c2ccccc2C[C@@H](C(=O)OCCC[NH+]2CCCCC2)c2ccccc21 ZINC000016163112 556586755 /nfs/dbraw/zinc/58/67/55/556586755.db2.gz IGRMXVCOGVNMEY-RUZDIDTESA-N 2 0 449.639 4.835 40 0 IJABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830721 556621306 /nfs/dbraw/zinc/62/13/06/556621306.db2.gz JKANFVCGRMDJDH-DEOSSOPVSA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831308 556621584 /nfs/dbraw/zinc/62/15/84/556621584.db2.gz VKKZYLVQLMZCQV-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)[C@@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830724 556621193 /nfs/dbraw/zinc/62/11/93/556621193.db2.gz JKANFVCGRMDJDH-XMMPIXPASA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000038830759 556621680 /nfs/dbraw/zinc/62/16/80/556621680.db2.gz MVGUZZWCKMPIMY-DEOSSOPVSA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000224839556 557657232 /nfs/dbraw/zinc/65/72/32/557657232.db2.gz OEUMSLOKRNHLKJ-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP CC[NH2+]Cc1cc(Nc2nc3ccccc3c(NC3CCC([NH+](C)C)CC3)n2)ccc1OC ZINC000001555746 555702885 /nfs/dbraw/zinc/70/28/85/555702885.db2.gz NEPAOVPWVCVYHI-UHFFFAOYSA-N 2 0 448.615 4.776 40 0 IJABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@H]2C)nnc1CCC[N@H+]1CCCC[C@@H]1C ZINC000260572306 557492494 /nfs/dbraw/zinc/49/24/94/557492494.db2.gz NGXXJAIUSAFSLE-SZPZYZBQSA-N 2 0 440.680 4.622 40 0 IJABRP COc1ccc(CC[NH2+][C@H]2CC[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)cc1OC ZINC000247915630 569206563 /nfs/dbraw/zinc/20/65/63/569206563.db2.gz MFFBDBNJEMASCK-UIOOFZCWSA-N 2 0 430.592 4.894 40 0 IJABRP C[NH+]1CCC(Oc2ccc(NC(=O)C3CC[NH+](Cc4cccc(Cl)c4)CC3)cc2)CC1 ZINC000219413185 557243516 /nfs/dbraw/zinc/24/35/16/557243516.db2.gz YQHPPDNQPIYMFE-UHFFFAOYSA-N 2 0 442.003 4.664 40 0 IJABRP C[NH2+]Cc1cn(-c2ccccc2)nc1-c1ccc(-c2nn(-c3ccccc3)cc2C[NH2+]C)cc1 ZINC000027516709 568781753 /nfs/dbraw/zinc/78/17/53/568781753.db2.gz CLFDHQPZLJEKPI-UHFFFAOYSA-N 2 0 448.574 4.831 40 0 IJABRP COc1ccc(CCc2cc[n+](C)cc2)cc1Oc1ccc(CCc2cc[n+](C)cc2)cc1 ZINC000035973603 523984666 /nfs/dbraw/zinc/98/46/66/523984666.db2.gz SDGMWPZOGWMUKH-UHFFFAOYSA-N 2 0 440.587 4.707 40 0 IJABRP Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CC[C@@H](C)[NH+]3CCCC3)CC2)[nH+]1 ZINC000257210169 568669692 /nfs/dbraw/zinc/66/96/92/568669692.db2.gz BTNKDVFTKQPOFU-LJQANCHMSA-N 2 0 439.579 4.638 40 0 IJABRP O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)C1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000038831299 556621559 /nfs/dbraw/zinc/62/15/59/556621559.db2.gz QNHRCPDIKOVMMA-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP O[C@H](C[NH+]1CCCCC1)c1ccc(CCc2ccc([C@H](O)C[NH+]3CCCCC3)cc2)cc1 ZINC000004808231 556012771 /nfs/dbraw/zinc/01/27/71/556012771.db2.gz CAOKTYHUSOPPND-VSGBNLITSA-N 2 0 436.640 4.510 40 0 IJABRP Cc1ccc(C)n1-n1c(CCC[NH+]2CCCC[C@@H]2C)nnc1CCC[N@H+]1CCCC[C@@H]1C ZINC000225152828 557692898 /nfs/dbraw/zinc/69/28/98/557692898.db2.gz NGXXJAIUSAFSLE-VXKWHMMOSA-N 2 0 440.680 4.622 40 0 IJABRP O=C(NCc1ccccc1C[NH+]1CCCCC1)[C@H]1CCC[N@@H+](Cc2ccccc2Cl)C1 ZINC000224848805 557658563 /nfs/dbraw/zinc/65/85/63/557658563.db2.gz PBXYRFHZNMYVKO-DEOSSOPVSA-N 2 0 440.031 4.854 40 0 IJABRP Cc1cc(Nc2ccc(F)cn2)cc(C2CCN(C(=O)CC[C@H](C)[NH+]3CCCC3)CC2)[nH+]1 ZINC000257210168 568669639 /nfs/dbraw/zinc/66/96/39/568669639.db2.gz BTNKDVFTKQPOFU-IBGZPJMESA-N 2 0 439.579 4.638 40 0 IJABRP COc1ccc(CC[NH2+][C@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)cc1OC ZINC000012113173 523978416 /nfs/dbraw/zinc/97/84/16/523978416.db2.gz MFFBDBNJEMASCK-FTJBHMTQSA-N 2 0 430.592 4.894 40 0 IJABRP CCCC[N@H+](CCC)CCCc1nnc(CCC[NH+]2CCCCCC2)n1-n1cccc1 ZINC000225153153 557693037 /nfs/dbraw/zinc/69/30/37/557693037.db2.gz ZVQGHFYOVDIMSK-UHFFFAOYSA-N 2 0 428.669 4.644 40 0 IJABRP Cc1cc(Nc2ccccn2)cc(C2CCN(C(=O)CCC[NH+]3CCCCCC3)CC2)[nH+]1 ZINC000257342507 568729609 /nfs/dbraw/zinc/72/96/09/568729609.db2.gz ZOZPDFUKLSNHRB-UHFFFAOYSA-N 2 0 435.616 4.891 40 0 IJABRP Cc1c(C)n(C[C@@H](O)C[N@@H+](C)Cc2cccc(OCC[NH+]3CCCCC3)c2)c2ccccc12 ZINC000585272027 557150681 /nfs/dbraw/zinc/15/06/81/557150681.db2.gz IOQUEQCJFPUDBH-VWLOTQADSA-N 2 0 449.639 4.616 40 0 IJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000038831288 556621777 /nfs/dbraw/zinc/62/17/77/556621777.db2.gz HJFOPGXSEFPCIY-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP O=C(NCc1cccc(C[NH+]2CCCCC2)c1)C1CC[NH+](Cc2ccccc2Cl)CC1 ZINC000038831268 556621624 /nfs/dbraw/zinc/62/16/24/556621624.db2.gz VYBPYQNEXHKIBK-UHFFFAOYSA-N 2 0 440.031 4.854 40 0 IJABRP C[NH+]1CCC(Oc2ccc(NC(=O)[C@H]3CCC[N@H+](Cc4ccccc4Cl)C3)cc2)CC1 ZINC000222597785 557358912 /nfs/dbraw/zinc/35/89/12/557358912.db2.gz RYTIYMOHYSVYKZ-FQEVSTJZSA-N 2 0 442.003 4.664 40 0 IJABRP