smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[NH+]1CCC(NC(=O)C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)CC1 ZINC000446717436 1071511817 /nfs/dbraw/zinc/51/18/17/1071511817.db2.gz CCDDHRGACGCORT-UHFFFAOYSA-N 2 2 404.515 0.311 20 30 HBEDLP C[C@@H](C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1)n1cnc(C#N)n1 ZINC000467251862 1071993525 /nfs/dbraw/zinc/99/35/25/1071993525.db2.gz UBNLVWNUTMZWDE-HNNXBMFYSA-N 2 2 402.503 -0.592 20 30 HBEDLP C[C@H](C(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1)n1cnc(C#N)n1 ZINC000467251863 1071993426 /nfs/dbraw/zinc/99/34/26/1071993426.db2.gz UBNLVWNUTMZWDE-OAHLLOKOSA-N 2 2 402.503 -0.592 20 30 HBEDLP CC(C)[C@H](C#N)N1CCN(C(=O)C[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)CC1 ZINC000501102090 1069551128 /nfs/dbraw/zinc/55/11/28/1069551128.db2.gz UJPKGHHDVKECJN-IBGZPJMESA-N 2 2 407.559 -0.162 20 30 HBEDLP CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC(O)(C[NH+]3CCOCC3)CC2)CC1 ZINC000501102091 1069551004 /nfs/dbraw/zinc/55/10/04/1069551004.db2.gz UJPKGHHDVKECJN-LJQANCHMSA-N 2 2 407.559 -0.162 20 30 HBEDLP C=CC[NH+]1CCC(NC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)CC1 ZINC000518024102 1070171263 /nfs/dbraw/zinc/17/12/63/1070171263.db2.gz VESDHXMVIRRYGG-UHFFFAOYSA-N 2 2 414.576 -0.544 20 30 HBEDLP Cc1cc(NC[C@@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@H]2C[N@@H+](C)CCN2C)n1 ZINC000590580037 1070821165 /nfs/dbraw/zinc/82/11/65/1070821165.db2.gz ZLSSSBCHADVZBQ-MSOLQXFVSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@H]2C[N@H+](C)CCN2C)n1 ZINC000590580037 1070821135 /nfs/dbraw/zinc/82/11/35/1070821135.db2.gz ZLSSSBCHADVZBQ-MSOLQXFVSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[N@H+](C)CCN2C)c(C#N)c(NC[C@H]2C[NH+](C)CCN2C)n1 ZINC000590580037 1070821108 /nfs/dbraw/zinc/82/11/08/1070821108.db2.gz ZLSSSBCHADVZBQ-MSOLQXFVSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[N@@H+](C)CCN2C)c(C#N)c(NC[C@H]2C[NH+](C)CCN2C)n1 ZINC000590580037 1070821075 /nfs/dbraw/zinc/82/10/75/1070821075.db2.gz ZLSSSBCHADVZBQ-MSOLQXFVSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@@H]2C[N@@H+](C)CCN2C)n1 ZINC000590580078 1070821026 /nfs/dbraw/zinc/82/10/26/1070821026.db2.gz ZLSSSBCHADVZBQ-QZTJIDSGSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@@H]2C[N@H+](C)CCN2C)n1 ZINC000590580078 1070820999 /nfs/dbraw/zinc/82/09/99/1070820999.db2.gz ZLSSSBCHADVZBQ-QZTJIDSGSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[N@H+](C)CCN2C)c(C#N)c(NC[C@@H]2C[NH+](C)CCN2C)n1 ZINC000590580078 1070820973 /nfs/dbraw/zinc/82/09/73/1070820973.db2.gz ZLSSSBCHADVZBQ-QZTJIDSGSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@@H]2C[N@@H+](C)CCN2C)c(C#N)c(NC[C@@H]2C[NH+](C)CCN2C)n1 ZINC000590580078 1070820950 /nfs/dbraw/zinc/82/09/50/1070820950.db2.gz ZLSSSBCHADVZBQ-QZTJIDSGSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@H]2C[N@@H+](C)CCN2C)n1 ZINC000590580081 1070820652 /nfs/dbraw/zinc/82/06/52/1070820652.db2.gz ZLSSSBCHADVZBQ-ROUUACIJSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@H]2C[N@H+](C)CCN2C)n1 ZINC000590580081 1070820622 /nfs/dbraw/zinc/82/06/22/1070820622.db2.gz ZLSSSBCHADVZBQ-ROUUACIJSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[N@H+](C)CCN2C)c(C#N)c(NC[C@H]2C[NH+](C)CCN2C)n1 ZINC000590580081 1070820593 /nfs/dbraw/zinc/82/05/93/1070820593.db2.gz ZLSSSBCHADVZBQ-ROUUACIJSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[N@@H+](C)CCN2C)c(C#N)c(NC[C@H]2C[NH+](C)CCN2C)n1 ZINC000590580081 1070820562 /nfs/dbraw/zinc/82/05/62/1070820562.db2.gz ZLSSSBCHADVZBQ-ROUUACIJSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@@H]2C[N@@H+](C)CCN2C)n1 ZINC000590580084 1070821426 /nfs/dbraw/zinc/82/14/26/1070821426.db2.gz ZLSSSBCHADVZBQ-ZWKOTPCHSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[NH+](C)CCN2C)c(C#N)c(NC[C@@H]2C[N@H+](C)CCN2C)n1 ZINC000590580084 1070821404 /nfs/dbraw/zinc/82/14/04/1070821404.db2.gz ZLSSSBCHADVZBQ-ZWKOTPCHSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[N@H+](C)CCN2C)c(C#N)c(NC[C@@H]2C[NH+](C)CCN2C)n1 ZINC000590580084 1070821376 /nfs/dbraw/zinc/82/13/76/1070821376.db2.gz ZLSSSBCHADVZBQ-ZWKOTPCHSA-N 2 2 400.575 0.577 20 30 HBEDLP Cc1cc(NC[C@H]2C[N@@H+](C)CCN2C)c(C#N)c(NC[C@@H]2C[NH+](C)CCN2C)n1 ZINC000590580084 1070821342 /nfs/dbraw/zinc/82/13/42/1070821342.db2.gz ZLSSSBCHADVZBQ-ZWKOTPCHSA-N 2 2 400.575 0.577 20 30 HBEDLP N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@@H+]2C[C@H]3C[NH2+]C[C@H]3C2)CC1 ZINC000603867370 1071008060 /nfs/dbraw/zinc/00/80/60/1071008060.db2.gz OWBBRAKNWIMCDQ-CALCHBBNSA-N 2 2 403.508 -0.458 20 30 HBEDLP N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2C[C@H]3C[NH2+]C[C@H]3C2)CC1 ZINC000603867370 1071008042 /nfs/dbraw/zinc/00/80/42/1071008042.db2.gz OWBBRAKNWIMCDQ-CALCHBBNSA-N 2 2 403.508 -0.458 20 30 HBEDLP N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2C[C@H]3C[NH2+]C[C@@H]3C2)CC1 ZINC000603867373 1071007872 /nfs/dbraw/zinc/00/78/72/1071007872.db2.gz OWBBRAKNWIMCDQ-IAGOWNOFSA-N 2 2 403.508 -0.458 20 30 HBEDLP N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2C[C@@H]3C[NH2+]C[C@H]3C2)CC1 ZINC000603867374 1071007821 /nfs/dbraw/zinc/00/78/21/1071007821.db2.gz OWBBRAKNWIMCDQ-IRXDYDNUSA-N 2 2 403.508 -0.458 20 30 HBEDLP N#Cc1cc(N2CC[NH+](CCO)CC2)cc(N2CC[NH+](CCO)CC2)c1[N+](=O)[O-] ZINC000609848436 1072077106 /nfs/dbraw/zinc/07/71/06/1072077106.db2.gz FSYGIPDOCARZFB-UHFFFAOYSA-N 2 2 404.471 -0.305 20 30 HBEDLP C=CCN1CC[C@@H](N(C)C(=O)C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)C1=O ZINC000671950615 1069139518 /nfs/dbraw/zinc/13/95/18/1069139518.db2.gz SPLLAULQWXCZQI-GOSISDBHSA-N 2 2 405.543 -0.094 20 30 HBEDLP C=CCN1CC[C@H](N(C)C(=O)C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)C1=O ZINC000671950616 1069139967 /nfs/dbraw/zinc/13/99/67/1069139967.db2.gz SPLLAULQWXCZQI-SFHVURJKSA-N 2 2 405.543 -0.094 20 30 HBEDLP S=C(NCCC[NH+]1CCOCC1)NN=C1CC[NH+](CCN2CCOCC2)CC1 ZINC000731557461 1069786302 /nfs/dbraw/zinc/78/63/02/1069786302.db2.gz NCKXANHZNCWRBM-UHFFFAOYSA-N 2 2 412.604 -0.043 20 30 HBEDLP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149789 1069859986 /nfs/dbraw/zinc/85/99/86/1069859986.db2.gz RATZZZWETNXVNA-MOPGFXCFSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149789 1069859971 /nfs/dbraw/zinc/85/99/71/1069859971.db2.gz RATZZZWETNXVNA-MOPGFXCFSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCC[N@@H+]3CC)C2)CC1 ZINC000733149789 1069859953 /nfs/dbraw/zinc/85/99/53/1069859953.db2.gz RATZZZWETNXVNA-MOPGFXCFSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@@H]3CCC[N@H+]3CC)C2)CC1 ZINC000733149789 1069859932 /nfs/dbraw/zinc/85/99/32/1069859932.db2.gz RATZZZWETNXVNA-MOPGFXCFSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149790 1069860088 /nfs/dbraw/zinc/86/00/88/1069860088.db2.gz RATZZZWETNXVNA-OALUTQOASA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149790 1069860084 /nfs/dbraw/zinc/86/00/84/1069860084.db2.gz RATZZZWETNXVNA-OALUTQOASA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCC[N@@H+]3CC)C2)CC1 ZINC000733149790 1069860068 /nfs/dbraw/zinc/86/00/68/1069860068.db2.gz RATZZZWETNXVNA-OALUTQOASA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@@H]3CCC[N@H+]3CC)C2)CC1 ZINC000733149790 1069860051 /nfs/dbraw/zinc/86/00/51/1069860051.db2.gz RATZZZWETNXVNA-OALUTQOASA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149791 1069859260 /nfs/dbraw/zinc/85/92/60/1069859260.db2.gz RATZZZWETNXVNA-RBUKOAKNSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149791 1069859243 /nfs/dbraw/zinc/85/92/43/1069859243.db2.gz RATZZZWETNXVNA-RBUKOAKNSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCC[N@@H+]3CC)C2)CC1 ZINC000733149791 1069859226 /nfs/dbraw/zinc/85/92/26/1069859226.db2.gz RATZZZWETNXVNA-RBUKOAKNSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@H]2CC(=O)N(C[C@H]3CCC[N@H+]3CC)C2)CC1 ZINC000733149791 1069859212 /nfs/dbraw/zinc/85/92/12/1069859212.db2.gz RATZZZWETNXVNA-RBUKOAKNSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149792 1069859023 /nfs/dbraw/zinc/85/90/23/1069859023.db2.gz RATZZZWETNXVNA-RTBURBONSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCC[NH+]3CC)C2)CC1 ZINC000733149792 1069859004 /nfs/dbraw/zinc/85/90/04/1069859004.db2.gz RATZZZWETNXVNA-RTBURBONSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCC[N@@H+]3CC)C2)CC1 ZINC000733149792 1069858983 /nfs/dbraw/zinc/85/89/83/1069858983.db2.gz RATZZZWETNXVNA-RTBURBONSA-N 2 2 417.554 -0.397 20 30 HBEDLP C#CCNC(=O)C[NH+]1CCCN(C(=O)[C@@H]2CC(=O)N(C[C@H]3CCC[N@H+]3CC)C2)CC1 ZINC000733149792 1069858960 /nfs/dbraw/zinc/85/89/60/1069858960.db2.gz RATZZZWETNXVNA-RTBURBONSA-N 2 2 417.554 -0.397 20 30 HBEDLP C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(CC[NH+]3CCOCC3)CC2)c1=O ZINC000738110594 1069975156 /nfs/dbraw/zinc/97/51/56/1069975156.db2.gz GLSSHHIBPSWFFZ-UHFFFAOYSA-N 2 2 419.526 -0.065 20 30 HBEDLP C#CCNC(=O)C[N@H+]1CCCN(C(=O)CC[NH+]2CCN(c3ccccn3)CC2)CC1 ZINC000742251651 1070019332 /nfs/dbraw/zinc/01/93/32/1070019332.db2.gz XCPJQUZGZMBYJJ-UHFFFAOYSA-N 2 2 412.538 -0.123 20 30 HBEDLP C#CCNC(=O)C[N@@H+]1CCCN(C(=O)CC[NH+]2CCN(c3ccccn3)CC2)CC1 ZINC000742251651 1070019313 /nfs/dbraw/zinc/01/93/13/1070019313.db2.gz XCPJQUZGZMBYJJ-UHFFFAOYSA-N 2 2 412.538 -0.123 20 30 HBEDLP C#CCNC(=O)C1CC[NH+](CC(=O)N2CCN(c3[nH+]cnc4c3cnn4C)CC2)CC1 ZINC000747818260 1070836333 /nfs/dbraw/zinc/83/63/33/1070836333.db2.gz KZMYTACGPWOAIC-UHFFFAOYSA-N 2 2 424.509 -0.527 20 30 HBEDLP C#C[C@@H]([NH2+]CC(=O)N1CCN(C(=O)C[NH2+][C@@H](C#C)[C@@H]2CCCO2)CC1)[C@H]1CCCO1 ZINC000775798334 1071755101 /nfs/dbraw/zinc/75/51/01/1071755101.db2.gz JVJCEZOFRPMVOK-FGYAAKKASA-N 2 2 416.522 -0.802 20 30 HBEDLP C#C[C@@H]([NH2+]CC(=O)N1CCN(C(=O)C[NH2+][C@@H](C#C)[C@H]2CCCO2)CC1)[C@H]1CCCO1 ZINC000775798485 1071754694 /nfs/dbraw/zinc/75/46/94/1071754694.db2.gz JVJCEZOFRPMVOK-IYWMVGAKSA-N 2 2 416.522 -0.802 20 30 HBEDLP C#C[C@@H]([NH2+]CC(=O)N1CCN(C(=O)C[NH2+][C@@H](C#C)[C@H]2CCCO2)CC1)[C@@H]1CCCO1 ZINC000775798488 1071754672 /nfs/dbraw/zinc/75/46/72/1071754672.db2.gz JVJCEZOFRPMVOK-JVSBHGNQSA-N 2 2 416.522 -0.802 20 30 HBEDLP C#C[C@@H]([NH2+]CC(=O)N1CCN(C(=O)C[NH2+][C@@H](C#C)[C@@H]2CCCO2)CC1)[C@@H]1CCCO1 ZINC000775798490 1071755244 /nfs/dbraw/zinc/75/52/44/1071755244.db2.gz JVJCEZOFRPMVOK-YRPNKDGESA-N 2 2 416.522 -0.802 20 30 HBEDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)C(=O)C(=O)NCCNc1ncccc1C#N ZINC000787757354 1070380879 /nfs/dbraw/zinc/38/08/79/1070380879.db2.gz DFIALCSRBGAWSM-UHFFFAOYSA-N 2 2 401.515 -0.034 20 30 HBEDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)C(=O)C(=O)NCCNc1ncccc1C#N ZINC000787757354 1070380862 /nfs/dbraw/zinc/38/08/62/1070380862.db2.gz DFIALCSRBGAWSM-UHFFFAOYSA-N 2 2 401.515 -0.034 20 30 HBEDLP C#CCNc1nc(NCCN2CC[NH+](C)CC2)nc(NCCN2CC[NH+](C)CC2)n1 ZINC000804338046 1070150191 /nfs/dbraw/zinc/15/01/91/1070150191.db2.gz HAIOPDDJPSKFSW-UHFFFAOYSA-N 2 2 416.578 -0.765 20 30 HBEDLP C#CCC[NH+]1CCN(c2nc(NCC#C)nc(N3CC[NH+](CCC#C)CC3)n2)CC1 ZINC000804429430 1070550471 /nfs/dbraw/zinc/55/04/71/1070550471.db2.gz DHUBIHLJIOARLT-UHFFFAOYSA-N 2 2 406.538 -0.371 20 30 HBEDLP C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC(C[NH+]3CCOCC3)CC2)c1=O ZINC000917460857 1071807674 /nfs/dbraw/zinc/80/76/74/1071807674.db2.gz KOPXZEGYSJJDFK-UHFFFAOYSA-N 2 2 405.499 -0.455 20 30 HBEDLP