smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)CCC(=O)CC(=O)C1=NS(=O)(=O)c2nc(S(N)(=O)=O)c(Cl)cc2N1 ZINC000005723609 562934651 /nfs/dbraw/zinc/93/46/51/562934651.db2.gz GZCSPJVTVQKGFV-UHFFFAOYSA-N 0 2 452.854 -0.623 1 0 JBAFLN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1 ZINC000026567278 563029626 /nfs/dbraw/zinc/02/96/26/563029626.db2.gz QAXAGSAPHPPGEA-BXKDBHETSA-N 0 2 456.395 -0.211 1 0 JBAFLN CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](NC(=O)C(F)(F)F)[C@H]2S(=O)(=O)C1 ZINC000026568636 563029893 /nfs/dbraw/zinc/02/98/93/563029893.db2.gz QAXAGSAPHPPGEA-JOYOIKCWSA-N 0 2 456.395 -0.211 1 0 JBAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN(C)C)n1ccnc(NCc2nonc2C)c1=O ZINC000028133553 563057496 /nfs/dbraw/zinc/05/74/96/563057496.db2.gz XIMSCIZHMWOJHC-ZFWWWQNUSA-N 0 2 478.510 -0.865 1 0 JBAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNC[NH+](C)C)n1ccnc(NCc2nonc2C)c1=O ZINC000028133553 563057495 /nfs/dbraw/zinc/05/74/95/563057495.db2.gz XIMSCIZHMWOJHC-ZFWWWQNUSA-N 0 2 478.510 -0.865 1 0 JBAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN(C)C)n1ccnc(NCc2nonc2C)c1=O ZINC000028133559 563057516 /nfs/dbraw/zinc/05/75/16/563057516.db2.gz XIMSCIZHMWOJHC-DZGCQCFKSA-N 0 2 478.510 -0.865 1 0 JBAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNC[NH+](C)C)n1ccnc(NCc2nonc2C)c1=O ZINC000028133559 563057515 /nfs/dbraw/zinc/05/75/15/563057515.db2.gz XIMSCIZHMWOJHC-DZGCQCFKSA-N 0 2 478.510 -0.865 1 0 JBAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN(C)CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028137525 563057710 /nfs/dbraw/zinc/05/77/10/563057710.db2.gz MNAXVQLJZGETJF-HOCLYGCPSA-N 0 2 492.537 -0.475 1 0 JBAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNC[N@@H+](C)CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028137525 563057708 /nfs/dbraw/zinc/05/77/08/563057708.db2.gz MNAXVQLJZGETJF-HOCLYGCPSA-N 0 2 492.537 -0.475 1 0 JBAFLN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNC[N@H+](C)CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028137525 563057706 /nfs/dbraw/zinc/05/77/06/563057706.db2.gz MNAXVQLJZGETJF-HOCLYGCPSA-N 0 2 492.537 -0.475 1 0 JBAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[NH2+]CN(C)CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028137532 563057676 /nfs/dbraw/zinc/05/76/76/563057676.db2.gz MNAXVQLJZGETJF-GOEBONIOSA-N 0 2 492.537 -0.475 1 0 JBAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNC[N@@H+](C)CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028137532 563057674 /nfs/dbraw/zinc/05/76/74/563057674.db2.gz MNAXVQLJZGETJF-GOEBONIOSA-N 0 2 492.537 -0.475 1 0 JBAFLN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)CNC[N@H+](C)CC)n1ccnc(NCc2nonc2C)c1=O ZINC000028137532 563057672 /nfs/dbraw/zinc/05/76/72/563057672.db2.gz MNAXVQLJZGETJF-GOEBONIOSA-N 0 2 492.537 -0.475 1 0 JBAFLN NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=S)NN3CCOCC3)cc2)s1 ZINC000028455736 563064096 /nfs/dbraw/zinc/06/40/96/563064096.db2.gz VATZWJYBMQBVKJ-UHFFFAOYSA-N 0 2 479.591 -0.480 1 0 JBAFLN CCC[C@H]1C(=O)N(CS(=O)(=O)N[C@@H](COCc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133057 563097472 /nfs/dbraw/zinc/09/74/72/563097472.db2.gz RVTCNQMWBIBTNH-HOTGVXAUSA-N 0 2 477.561 -0.191 1 0 JBAFLN CCC[C@@H]1C(=O)N(CS(=O)(=O)N[C@@H](COCc2ccccc2)C(=O)OC)S(=O)(=O)N1C ZINC000029133059 563097448 /nfs/dbraw/zinc/09/74/48/563097448.db2.gz RVTCNQMWBIBTNH-JKSUJKDBSA-N 0 2 477.561 -0.191 1 0 JBAFLN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CCCC[C@@H]2C(=O)[O-])C1 ZINC000029321933 563100251 /nfs/dbraw/zinc/10/02/51/563100251.db2.gz QLHRKCLIVHROPT-BHYGNILZSA-N 0 2 496.634 -0.026 1 0 JBAFLN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CCCC[C@@H]2C(=O)[O-])C1 ZINC000029321936 563100249 /nfs/dbraw/zinc/10/02/49/563100249.db2.gz QLHRKCLIVHROPT-HYVNUMGLSA-N 0 2 496.634 -0.026 1 0 JBAFLN C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CCCC[C@H]2C(=O)[O-])C1 ZINC000029321941 563100268 /nfs/dbraw/zinc/10/02/68/563100268.db2.gz QLHRKCLIVHROPT-XIRDDKMYSA-N 0 2 496.634 -0.026 1 0 JBAFLN C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)[NH3+])C(=O)N2CCCC[C@H]2C(=O)[O-])C1 ZINC000029321946 563100237 /nfs/dbraw/zinc/10/02/37/563100237.db2.gz QLHRKCLIVHROPT-PVAVHDDUSA-N 0 2 496.634 -0.026 1 0 JBAFLN Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CSCC[C@@H](NC(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O ZINC000032138274 563109574 /nfs/dbraw/zinc/10/95/74/563109574.db2.gz IMVKDOCAHHHTMA-GOBQNSBTSA-N 0 2 479.437 -0.112 1 0 JBAFLN Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CSCC[C@H](NC(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O ZINC000032138275 563109577 /nfs/dbraw/zinc/10/95/77/563109577.db2.gz IMVKDOCAHHHTMA-NDXSAKOMSA-N 0 2 479.437 -0.112 1 0 JBAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)CC3)c(F)cc2c1=O ZINC000036414138 563130081 /nfs/dbraw/zinc/13/00/81/563130081.db2.gz HRDZCSNPVMDNAO-WHCFWRGISA-N 0 2 493.488 -0.904 1 0 JBAFLN CCS(=O)(=O)CCc1c(O)n(Cc2ccccc2)c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O ZINC000039125317 563136267 /nfs/dbraw/zinc/13/62/67/563136267.db2.gz MIJYJMAONHEJCU-UHFFFAOYSA-N 0 2 473.511 -0.222 1 0 JBAFLN Cc1nc(NS(=O)(=O)c2ccccc2Cl)sc1C[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000040977172 563162267 /nfs/dbraw/zinc/16/22/67/563162267.db2.gz JSDKGYSWOXGPAW-DCIASYOESA-N 0 2 464.949 0.291 1 0 JBAFLN Cc1cc(O)c(C(c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)c2c(O)cc(C)oc2=O)c(=O)o1 ZINC000045369239 563193598 /nfs/dbraw/zinc/19/35/98/563193598.db2.gz MYXAGCLDKFPTJL-NILFDRSVSA-N 0 2 490.421 -0.708 1 0 JBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049089075 563201857 /nfs/dbraw/zinc/20/18/57/563201857.db2.gz FNDXXZIKXUWWSU-XNIJJKJLSA-O 0 2 488.801 -0.976 1 0 JBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(Cl)cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049089075 563201856 /nfs/dbraw/zinc/20/18/56/563201856.db2.gz FNDXXZIKXUWWSU-XNIJJKJLSA-O 0 2 488.801 -0.976 1 0 JBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1Cl)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049089106 563201839 /nfs/dbraw/zinc/20/18/39/563201839.db2.gz ZUAWTVARTFVXMM-XNIJJKJLSA-O 0 2 488.801 -0.976 1 0 JBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1ccccc1Cl)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049089106 563201838 /nfs/dbraw/zinc/20/18/38/563201838.db2.gz ZUAWTVARTFVXMM-XNIJJKJLSA-O 0 2 488.801 -0.976 1 0 JBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(Cl)c1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049113179 563202643 /nfs/dbraw/zinc/20/26/43/563202643.db2.gz LNHYRHWHNOSCLV-XNIJJKJLSA-O 0 2 488.801 -0.976 1 0 JBAFLN Nc1nc2c(c(=O)[nH]1)n(Cc1cccc(Cl)c1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O ZINC000049113179 563202642 /nfs/dbraw/zinc/20/26/42/563202642.db2.gz LNHYRHWHNOSCLV-XNIJJKJLSA-O 0 2 488.801 -0.976 1 0 JBAFLN Nc1[nH+]cnc2c1ccn2[C@H]1O[C@H](CSCC[C@H](NC(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O ZINC000049785079 563203745 /nfs/dbraw/zinc/20/37/45/563203745.db2.gz IMVKDOCAHHHTMA-QDWKJQELSA-N 0 2 479.437 -0.112 1 0 JBAFLN Nc1[nH+]cnc2c1ccn2[C@H]1O[C@H](CSCC[C@@H](NC(=O)C(F)(F)F)C(=O)[O-])[C@@H](O)[C@H]1O ZINC000049785080 563203742 /nfs/dbraw/zinc/20/37/42/563203742.db2.gz IMVKDOCAHHHTMA-GIBVNIFISA-N 0 2 479.437 -0.112 1 0 JBAFLN O=C(O)c1cn(C2CC2)c2cc(N3CCN([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4O)CC3)c(F)cc2c1=O ZINC000058501994 563206700 /nfs/dbraw/zinc/20/67/00/563206700.db2.gz HRDZCSNPVMDNAO-ZQOQTTQJSA-N 0 2 493.488 -0.904 1 0 JBAFLN