smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1OCC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382872 563128220 /nfs/dbraw/zinc/12/82/20/563128220.db2.gz PTRSMGYKEMPQRR-UHFFFAOYSA-N 3 1 471.650 2.227 1 0 JEAFMP CNc1nc(N(C)CC[NH+](C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000059255381 563208960 /nfs/dbraw/zinc/20/89/60/563208960.db2.gz UYEJCGAKJFSMMY-UHFFFAOYSA-N 2 1 494.566 2.463 1 0 JEAFMP COC(=O)c1c(OC[C@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030886 562958796 /nfs/dbraw/zinc/95/87/96/562958796.db2.gz VBWXEOXJMJEVRM-IBGZPJMESA-N 2 1 485.581 2.128 1 0 JEAFMP COC(=O)c1c(OC[C@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030886 562958797 /nfs/dbraw/zinc/95/87/97/562958797.db2.gz VBWXEOXJMJEVRM-IBGZPJMESA-N 2 1 485.581 2.128 1 0 JEAFMP COC(=O)c1c(OC[C@H]2CCC[N@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030886 562958798 /nfs/dbraw/zinc/95/87/98/562958798.db2.gz VBWXEOXJMJEVRM-IBGZPJMESA-N 2 1 485.581 2.128 1 0 JEAFMP COC(=O)c1c(OC[C@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030886 562958799 /nfs/dbraw/zinc/95/87/99/562958799.db2.gz VBWXEOXJMJEVRM-IBGZPJMESA-N 2 1 485.581 2.128 1 0 JEAFMP C[NH2+]CCCOc1cc2nc(N3CCC[N@@H+](C)CC3)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000058575129 563207612 /nfs/dbraw/zinc/20/76/12/563207612.db2.gz OFQMBJXGHLVKIV-UHFFFAOYSA-N 3 1 471.650 2.275 1 0 JEAFMP CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCCC[NH2+]CCC[NH2+]CCC[NH3+])cc2O)=N1 ZINC000013645798 562980700 /nfs/dbraw/zinc/98/07/00/562980700.db2.gz GTIJBBLOXBDBNS-HSZRJFAPSA-N 3 1 466.648 2.285 1 0 JEAFMP COc1ccc2[nH+]ccc(N3CC[C@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000045323324 563188783 /nfs/dbraw/zinc/18/87/83/563188783.db2.gz ATCNPKSZRNXFKY-INIZCTEOSA-N 2 1 466.567 2.466 1 0 JEAFMP COc1ccccc1CCN(C(=O)c1ccc(C[N@H+]2CCC[C@@H](C(N)=O)C2)cc1)[C@@H]1CC[NH2+]C1 ZINC000028823671 563081607 /nfs/dbraw/zinc/08/16/07/563081607.db2.gz ISWGUYYQOFWZJA-DNQXCXABSA-N 2 1 464.610 2.439 1 0 JEAFMP COc1ccccc1CCN(C(=O)c1ccc(C[N@H+]2CCC[C@H](C(N)=O)C2)cc1)[C@H]1CC[NH2+]C1 ZINC000040587783 563146777 /nfs/dbraw/zinc/14/67/77/563146777.db2.gz ISWGUYYQOFWZJA-ZEQRLZLVSA-N 2 1 464.610 2.439 1 0 JEAFMP O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CC[NH2+]CCc1ccccc1)ccc2O ZINC000013524202 562971194 /nfs/dbraw/zinc/97/11/94/562971194.db2.gz HXYOIWGDYHZCES-UHFFFAOYSA-N 2 1 463.625 2.477 1 0 JEAFMP CC[C@]1(OC(=O)[C@@H]([NH3+])CCCC[NH3+])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000003594224 562927346 /nfs/dbraw/zinc/92/73/46/562927346.db2.gz SFGGBQIDQABUSH-SIBVEZHUSA-N 2 1 476.533 2.087 1 0 JEAFMP COC(=O)c1c(OC[C@@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030881 562958808 /nfs/dbraw/zinc/95/88/08/562958808.db2.gz VBWXEOXJMJEVRM-LJQANCHMSA-N 2 1 485.581 2.128 1 0 JEAFMP COC(=O)c1c(OC[C@@H]2CCC[NH+](C)C2)cc(=O)n2c1CC[N@@H+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030881 562958809 /nfs/dbraw/zinc/95/88/09/562958809.db2.gz VBWXEOXJMJEVRM-LJQANCHMSA-N 2 1 485.581 2.128 1 0 JEAFMP COC(=O)c1c(OC[C@@H]2CCC[N@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030881 562958810 /nfs/dbraw/zinc/95/88/10/562958810.db2.gz VBWXEOXJMJEVRM-LJQANCHMSA-N 2 1 485.581 2.128 1 0 JEAFMP COC(=O)c1c(OC[C@@H]2CCC[N@@H+](C)C2)cc(=O)n2c1CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000012030881 562958811 /nfs/dbraw/zinc/95/88/11/562958811.db2.gz VBWXEOXJMJEVRM-LJQANCHMSA-N 2 1 485.581 2.128 1 0 JEAFMP CN(CCCc1ccc2c(c1)OCO2)c1nc(N2CC[NH2+]CC2)nc(NCCc2ccc(O)cc2)[nH+]1 ZINC000013492568 562969770 /nfs/dbraw/zinc/96/97/70/562969770.db2.gz WVFVUQBIUYCCIB-UHFFFAOYSA-N 2 1 491.596 2.439 1 0 JEAFMP Cn1c(=O)c2sc(-c3ccc(C(=O)N4CC[NH+](C)CC4)cc3)cc2nc1NCCC[NH+](C)C ZINC000061904949 563210233 /nfs/dbraw/zinc/21/02/33/563210233.db2.gz WGJYBJWFOQSFKU-UHFFFAOYSA-N 2 1 468.627 2.413 3 0 JEAFMP COc1ccccc1CCN(C(=O)c1ccc(C[N@H+]2CCC[C@@H](C(N)=O)C2)cc1)[C@H]1CC[NH2+]C1 ZINC000028823672 563081671 /nfs/dbraw/zinc/08/16/71/563081671.db2.gz ISWGUYYQOFWZJA-RPWUZVMVSA-N 2 1 464.610 2.439 1 0 JEAFMP COc1cc2c(cc1OCCCCC(N)=O)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000036382575 563128151 /nfs/dbraw/zinc/12/81/51/563128151.db2.gz JMKYJJXYHHOAKI-UHFFFAOYSA-N 2 1 499.660 2.321 1 0 JEAFMP COc1ccc2[nH+]ccc(N3CC[C@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000038240765 563133490 /nfs/dbraw/zinc/13/34/90/563133490.db2.gz OOOOIBUVJIMLGI-INIZCTEOSA-N 2 1 465.583 2.036 1 0 JEAFMP CCc1[nH+]c2ccc(C(=O)NCCN3CCNC3=O)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061906825 563210536 /nfs/dbraw/zinc/21/05/36/563210536.db2.gz MBCXSOCKVICHMX-UHFFFAOYSA-N 2 1 457.623 2.066 3 0 JEAFMP COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@](O)(C[NH2+]CC[NH3+])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049792721 563203880 /nfs/dbraw/zinc/20/38/80/563203880.db2.gz KIRTZIYCTWGTLM-DXDKVKBQSA-N 2 1 494.717 2.456 1 0 JEAFMP CC[C@]1(OC(=O)[C@H]([NH3+])CCCC[NH3+])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000003594222 562927359 /nfs/dbraw/zinc/92/73/59/562927359.db2.gz SFGGBQIDQABUSH-BCHFMIIMSA-N 2 1 476.533 2.087 1 0 JEAFMP COc1ccc2[nH+]ccc(N3CC[C@@H](SCC[NH2+]Cc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000045323328 563188744 /nfs/dbraw/zinc/18/87/44/563188744.db2.gz ATCNPKSZRNXFKY-MRXNPFEDSA-N 2 1 466.567 2.466 1 0 JEAFMP O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CC[NH2+]CCOc1ccccc1)ccc2O ZINC000013524277 562971248 /nfs/dbraw/zinc/97/12/48/562971248.db2.gz PFGPVCRZAKCLPD-UHFFFAOYSA-N 2 1 479.624 2.313 1 0 JEAFMP COc1ccccc1CCN(C(=O)c1ccc(C[N@H+]2CCC[C@H](C(N)=O)C2)cc1)[C@@H]1CC[NH2+]C1 ZINC000040587782 563146753 /nfs/dbraw/zinc/14/67/53/563146753.db2.gz ISWGUYYQOFWZJA-BJKOFHAPSA-N 2 1 464.610 2.439 1 0 JEAFMP COc1ccc2[nH+]ccc(N3CC[C@@H]([NH2+]CCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000038240766 563133463 /nfs/dbraw/zinc/13/34/63/563133463.db2.gz OOOOIBUVJIMLGI-MRXNPFEDSA-N 2 1 465.583 2.036 1 0 JEAFMP CCc1[nH+]c2ccc(C(=O)NCCN3CCOCC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061904658 563210217 /nfs/dbraw/zinc/21/02/17/563210217.db2.gz BORUJTKYNZXDIM-UHFFFAOYSA-N 2 1 458.651 2.373 3 0 JEAFMP