smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CC(=O)N1CCN(c2ccc(C#N)c(N3CCN(C(=O)C[NH+](C)C)CC3)n2)CC1 ZINC000436314964 1071906523 /nfs/dbraw/zinc/90/65/23/1071906523.db2.gz ZGQNNGCYVVGPFG-UHFFFAOYSA-N 1 3 442.568 -0.626 20 30 IBEDHO CN(C)CC(=O)N1CCN(c2nc(N3CCN(C(=O)C[NH+](C)C)CC3)ccc2C#N)CC1 ZINC000436314964 1071906517 /nfs/dbraw/zinc/90/65/17/1071906517.db2.gz ZGQNNGCYVVGPFG-UHFFFAOYSA-N 1 3 442.568 -0.626 20 30 IBEDHO CS(=O)(=O)N[C@@H]1CCCC[C@@H]1NCC#CC[NH2+][C@H]1CCCC[C@H]1NS(C)(=O)=O ZINC000510811300 1071027797 /nfs/dbraw/zinc/02/77/97/1071027797.db2.gz PAYJWDWBIKQORP-WNRNVDISSA-N 1 3 434.628 -0.110 20 30 IBEDHO COC(=O)c1cn([C@@H]2CC[N@H+](CC#CCN3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083365 /nfs/dbraw/zinc/08/33/65/1073083365.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 1 3 442.480 -0.360 20 30 IBEDHO COC(=O)c1cn([C@@H]2CC[N@@H+](CC#CCN3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083348 /nfs/dbraw/zinc/08/33/48/1073083348.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 1 3 442.480 -0.360 20 30 IBEDHO COC(=O)c1cn([C@@H]2CCN(CC#CC[N@H+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083335 /nfs/dbraw/zinc/08/33/35/1073083335.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 1 3 442.480 -0.360 20 30 IBEDHO COC(=O)c1cn([C@@H]2CCN(CC#CC[N@@H+]3CC[C@H](n4cc(C(=O)OC)nn4)C3)C2)nn1 ZINC000551393809 1073083330 /nfs/dbraw/zinc/08/33/30/1073083330.db2.gz QITGHDBBKOZKNR-IYBDPMFKSA-N 1 3 442.480 -0.360 20 30 IBEDHO CN1CCC[C@@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCC[N@H+]3C)CC2)CC1 ZINC000551700141 1073099806 /nfs/dbraw/zinc/09/98/06/1073099806.db2.gz YJOHMWWMMWWKEM-FGZHOGPDSA-N 1 3 444.624 -0.533 20 30 IBEDHO CN1CCC[C@@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@H]3CCC[N@@H+]3C)CC2)CC1 ZINC000551700141 1073099792 /nfs/dbraw/zinc/09/97/92/1073099792.db2.gz YJOHMWWMMWWKEM-FGZHOGPDSA-N 1 3 444.624 -0.533 20 30 IBEDHO CN1CCC[C@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCC[N@H+]3C)CC2)CC1 ZINC000551700147 1073100015 /nfs/dbraw/zinc/10/00/15/1073100015.db2.gz YJOHMWWMMWWKEM-VXKWHMMOSA-N 1 3 444.624 -0.533 20 30 IBEDHO CN1CCC[C@H]1C(=O)N1CCN(CC#CCN2CCN(C(=O)[C@@H]3CCC[N@@H+]3C)CC2)CC1 ZINC000551700147 1073100010 /nfs/dbraw/zinc/10/00/10/1073100010.db2.gz YJOHMWWMMWWKEM-VXKWHMMOSA-N 1 3 444.624 -0.533 20 30 IBEDHO O=C(CN1CCCC1)N1CCN(CC#CCN2CCN(C(=O)C[NH+]3CCCC3)CC2)CC1 ZINC000556498172 1072870233 /nfs/dbraw/zinc/87/02/33/1072870233.db2.gz ZWLRAAPTXCCKIC-UHFFFAOYSA-N 1 3 444.624 -0.530 20 30 IBEDHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)N[C@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000574074075 1072250926 /nfs/dbraw/zinc/25/09/26/1072250926.db2.gz XOBDFVFASDCYRG-IBGZPJMESA-N 1 3 428.537 -0.273 20 30 IBEDHO CN(C)CCN(CC[NH+](C)C)C(=O)C(=O)N[C@@H]1CCN(Cc2ccc(C#N)cc2)C1=O ZINC000574074078 1072250882 /nfs/dbraw/zinc/25/08/82/1072250882.db2.gz XOBDFVFASDCYRG-LJQANCHMSA-N 1 3 428.537 -0.273 20 30 IBEDHO O=C(NC1CC1)[C@H](O)C1CCN(CC#CC[NH+]2CCC([C@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243505 1073047669 /nfs/dbraw/zinc/04/76/69/1073047669.db2.gz RCLUFTCAEWGCGX-SZPZYZBQSA-N 1 3 446.592 -0.307 20 30 IBEDHO O=C(NC1CC1)[C@H](O)C1CC[NH+](CC#CCN2CCC([C@H](O)C(=O)NC3CC3)CC2)CC1 ZINC000671243505 1073047660 /nfs/dbraw/zinc/04/76/60/1073047660.db2.gz RCLUFTCAEWGCGX-SZPZYZBQSA-N 1 3 446.592 -0.307 20 30 IBEDHO CC(=O)N[C@@H](CS)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001144427114 1074074533 /nfs/dbraw/zinc/07/45/33/1074074533.db2.gz UVZZREHDFGVBME-BBAVMRQUSA-N 1 3 434.603 -0.284 20 30 IBEDHO CC(=O)N[C@@H](CS)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001144427115 1074074385 /nfs/dbraw/zinc/07/43/85/1074074385.db2.gz UVZZREHDFGVBME-QPMXBGOESA-N 1 3 434.603 -0.284 20 30 IBEDHO CC(=O)N[C@@H](CS)C(=O)N([C@@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001144427116 1074074565 /nfs/dbraw/zinc/07/45/65/1074074565.db2.gz UVZZREHDFGVBME-WELJMZOKSA-N 1 3 434.603 -0.284 20 30 IBEDHO CC(=O)N[C@@H](CS)C(=O)N([C@H](O)OC(C)(C)C)[C@H]1C[C@@H]([C@@H](O)N(C)C)CC[C@@H]1[NH3+] ZINC001144427117 1074074596 /nfs/dbraw/zinc/07/45/96/1074074596.db2.gz UVZZREHDFGVBME-ZRNNSCFXSA-N 1 3 434.603 -0.284 20 30 IBEDHO CCOC(=O)[C@]12C[NH2+]C[C@@]1(C(F)(F)F)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001158383186 1073176039 /nfs/dbraw/zinc/17/60/39/1073176039.db2.gz ODGVADPPZYRWCA-BAESOJJISA-N 1 3 443.444 -0.763 20 30 IBEDHO CCOC(=O)[C@]12C[NH2+]C[C@]1(C(F)(F)F)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001158383207 1073176124 /nfs/dbraw/zinc/17/61/24/1073176124.db2.gz ODGVADPPZYRWCA-BVIHXZOGSA-N 1 3 443.444 -0.763 20 30 IBEDHO CCOC(=O)[C@@]12C[NH2+]C[C@@]1(C(F)(F)F)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001158383209 1073176109 /nfs/dbraw/zinc/17/61/09/1073176109.db2.gz ODGVADPPZYRWCA-FDRIWYBQSA-N 1 3 443.444 -0.763 20 30 IBEDHO CCOC(=O)[C@@]12C[NH2+]C[C@]1(C(F)(F)F)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001158383212 1073176072 /nfs/dbraw/zinc/17/60/72/1073176072.db2.gz ODGVADPPZYRWCA-PKIAMQTDSA-N 1 3 443.444 -0.763 20 30 IBEDHO CCOC(=O)[C@@]12CCC3(CC[NH2+]CC3)[C@@H]1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)C2 ZINC001158479477 1073177343 /nfs/dbraw/zinc/17/73/43/1073177343.db2.gz LSKGIBZIIRWGIY-NARAOEGZSA-N 1 3 443.566 -0.135 20 30 IBEDHO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@H](N)C4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158941421 1073191196 /nfs/dbraw/zinc/19/11/96/1073191196.db2.gz IVKOVSWDAZPPMK-IFMALSPDSA-N 1 3 427.505 -0.154 20 30 IBEDHO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@H](N)C4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158941422 1073191225 /nfs/dbraw/zinc/19/12/25/1073191225.db2.gz IVKOVSWDAZPPMK-IRLDBZIGSA-N 1 3 427.505 -0.154 20 30 IBEDHO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H](N)C4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158941423 1073191231 /nfs/dbraw/zinc/19/12/31/1073191231.db2.gz IVKOVSWDAZPPMK-RBBKRZOGSA-N 1 3 427.505 -0.154 20 30 IBEDHO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H](N)C4CC[NH2+]CC4)C3)OCC2=O)cc1 ZINC001158941424 1073191134 /nfs/dbraw/zinc/19/11/34/1073191134.db2.gz IVKOVSWDAZPPMK-UNMCSNQZSA-N 1 3 427.505 -0.154 20 30 IBEDHO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@]45C[NH2+]C[C@H]4CNCC5)C3)OCC2=O)cc1 ZINC001158941556 1073191181 /nfs/dbraw/zinc/19/11/81/1073191181.db2.gz JFDIDVOHUSMSLM-SXSPYAJSSA-N 1 3 439.516 -0.282 20 30 IBEDHO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@]45C[NH2+]C[C@H]4CNCC5)C3)OCC2=O)cc1 ZINC001158941557 1073191622 /nfs/dbraw/zinc/19/16/22/1073191622.db2.gz JFDIDVOHUSMSLM-YFXJRYMSSA-N 1 3 439.516 -0.282 20 30 IBEDHO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H]4C[NH2+]CC45CNC5)C3)OCC2=O)cc1 ZINC001158941614 1073191514 /nfs/dbraw/zinc/19/15/14/1073191514.db2.gz KPPABISDXJPELY-AVRDEDQJSA-N 1 3 425.489 -0.672 20 30 IBEDHO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@H]4C[NH2+]CC45CNC5)C3)OCC2=O)cc1 ZINC001158941615 1073191501 /nfs/dbraw/zinc/19/15/01/1073191501.db2.gz KPPABISDXJPELY-GCJKJVERSA-N 1 3 425.489 -0.672 20 30 IBEDHO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H]4C[NH2+]CC45CNC5)C3)OCC2=O)cc1 ZINC001158941616 1073191637 /nfs/dbraw/zinc/19/16/37/1073191637.db2.gz KPPABISDXJPELY-PGRDOPGGSA-N 1 3 425.489 -0.672 20 30 IBEDHO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@H]4C[NH2+]CC45CNC5)C3)OCC2=O)cc1 ZINC001158941617 1073191586 /nfs/dbraw/zinc/19/15/86/1073191586.db2.gz KPPABISDXJPELY-XMSQKQJNSA-N 1 3 425.489 -0.672 20 30 IBEDHO N#Cc1ccc(N2C[C@]3(COCCN(C(=O)[C@@H](N)CSCC[NH3+])C3)OCC2=O)cc1 ZINC001158943998 1073192589 /nfs/dbraw/zinc/19/25/89/1073192589.db2.gz YSJILMPHQULBKH-FXAWDEMLSA-N 1 3 433.534 -0.462 20 30 IBEDHO N#Cc1ccc(N2C[C@@]3(COCCN(C(=O)[C@@H](N)CSCC[NH3+])C3)OCC2=O)cc1 ZINC001158944006 1073192667 /nfs/dbraw/zinc/19/26/67/1073192667.db2.gz YSJILMPHQULBKH-PXNSSMCTSA-N 1 3 433.534 -0.462 20 30 IBEDHO CC(C)[N@@H+](C)Cc1cc(=O)n2c(n1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CCC2 ZINC001159481461 1073218511 /nfs/dbraw/zinc/21/85/11/1073218511.db2.gz QIGAPFAFHGTLGT-CVEARBPZSA-N 1 3 441.554 -0.478 20 30 IBEDHO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CCC2 ZINC001159481461 1073218504 /nfs/dbraw/zinc/21/85/04/1073218504.db2.gz QIGAPFAFHGTLGT-CVEARBPZSA-N 1 3 441.554 -0.478 20 30 IBEDHO CN1CCN(C[C@H]2CCC[C@]3(CCN(C(=O)[C@@H]4C[C@@H](OS(C)(=O)=O)C[NH2+]4)C3)O2)CC1 ZINC001159756337 1073233492 /nfs/dbraw/zinc/23/34/92/1073233492.db2.gz AKBCPQJEHRNROC-FTEYMNFISA-N 1 3 444.598 -0.519 20 30 IBEDHO C[NH+](C)CCOCc1ncn2c1CN(C(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)CCC2 ZINC001160373230 1073256348 /nfs/dbraw/zinc/25/63/48/1073256348.db2.gz XZPXGGUFYSAKIW-CABCVRRESA-N 1 3 429.543 -0.600 20 30 IBEDHO CS(=O)(=O)O[C@H]1CN[C@H](C(=O)N(CCCN2CCOCC2)CC2CC[NH2+]CC2)C1 ZINC001161198123 1073282561 /nfs/dbraw/zinc/28/25/61/1073282561.db2.gz LTBQQGCDQIJIFX-MSOLQXFVSA-N 1 3 432.587 -0.756 20 30 IBEDHO C[C@H](CCCC#N)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172487685 1074128145 /nfs/dbraw/zinc/12/81/45/1074128145.db2.gz DGCMURDOYAKEPU-PVAVHDDUSA-N 1 3 434.545 -0.777 20 30 IBEDHO C[C@@H](CCCC#N)n1cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c1 ZINC001172487694 1074128101 /nfs/dbraw/zinc/12/81/01/1074128101.db2.gz DGCMURDOYAKEPU-XIRDDKMYSA-N 1 3 434.545 -0.777 20 30 IBEDHO CCC(CC)[C@@H](NC(=O)[C@@H]1C[C@@H](OS(C)(=O)=O)CN1)[C@H]1[C@H]([NH3+])C[C@H](C(=O)OC)[C@H]1O ZINC001221072875 1073416009 /nfs/dbraw/zinc/41/60/09/1073416009.db2.gz WNFIVUPFFSHPGR-ZJZYOEKZSA-N 1 3 449.570 -0.889 20 30 IBEDHO N#CC1CCC(n2cnc(C[C@H](NC(=O)[C@@H](N)CCCC[NH3+])C(=O)NCC(N)=O)c2)CC1 ZINC001256965711 1073609035 /nfs/dbraw/zinc/60/90/35/1073609035.db2.gz YAAUSYYSYIIZNG-KXIUCKCTSA-N 1 3 446.556 -0.777 20 30 IBEDHO