smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)nc(C)c1C#N)CC2 ZINC001164658167 719350283 /nfs/dbraw/zinc/35/02/83/719350283.db2.gz FAEDWBDOXNGMJC-UHFFFAOYSA-N 1 2 447.974 4.005 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(Cl)nc(C)c1C#N)CC2 ZINC001164658167 719350285 /nfs/dbraw/zinc/35/02/85/719350285.db2.gz FAEDWBDOXNGMJC-UHFFFAOYSA-N 1 2 447.974 4.005 20 30 IIEDLO N#Cc1ccc(-c2ccncc2)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164673968 719520774 /nfs/dbraw/zinc/52/07/74/719520774.db2.gz WCUBKBXFIZRODW-UHFFFAOYSA-N 1 2 443.526 4.026 20 30 IIEDLO N#Cc1ccc(-c2ccncc2)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164673968 719520782 /nfs/dbraw/zinc/52/07/82/719520782.db2.gz WCUBKBXFIZRODW-UHFFFAOYSA-N 1 2 443.526 4.026 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C#N)cc(Cl)n1)CC2 ZINC001164663181 719345143 /nfs/dbraw/zinc/34/51/43/719345143.db2.gz VQORKCVFNNLHAD-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(C#N)cc(Cl)n1)CC2 ZINC001164663181 719345146 /nfs/dbraw/zinc/34/51/46/719345146.db2.gz VQORKCVFNNLHAD-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3ccc(C#N)cc31)CC2 ZINC001164662941 719347415 /nfs/dbraw/zinc/34/74/15/719347415.db2.gz BHJWXXLDDAYVQN-UHFFFAOYSA-N 1 2 449.562 4.196 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncnc3ccc(C#N)cc31)CC2 ZINC001164662941 719347418 /nfs/dbraw/zinc/34/74/18/719347418.db2.gz BHJWXXLDDAYVQN-UHFFFAOYSA-N 1 2 449.562 4.196 20 30 IIEDLO CCN1CCn2c(-c3ccccc3)cnc2C12CCN(c1[nH+]ccc3[nH]cc(C#N)c31)CC2 ZINC001164659964 719353317 /nfs/dbraw/zinc/35/33/17/719353317.db2.gz SYSQUFHIGNHFNU-UHFFFAOYSA-N 1 2 437.551 4.129 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1[nH]ccc3ncc(C#N)c1-3)CC2 ZINC001164659964 719353319 /nfs/dbraw/zinc/35/33/19/719353319.db2.gz SYSQUFHIGNHFNU-UHFFFAOYSA-N 1 2 437.551 4.129 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1[nH]ccc3ncc(C#N)c1-3)CC2 ZINC001164659964 719353321 /nfs/dbraw/zinc/35/33/21/719353321.db2.gz SYSQUFHIGNHFNU-UHFFFAOYSA-N 1 2 437.551 4.129 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C#N)cc1Cl)CC2 ZINC001164664478 719346048 /nfs/dbraw/zinc/34/60/48/719346048.db2.gz VIGBIHGWBFPNCW-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(C#N)cc1Cl)CC2 ZINC001164664478 719346053 /nfs/dbraw/zinc/34/60/53/719346053.db2.gz VIGBIHGWBFPNCW-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)ncc1C#N)CC2 ZINC001164663115 719346450 /nfs/dbraw/zinc/34/64/50/719346450.db2.gz DGBABINGNYYCPE-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)ncc1C#N)CC2 ZINC001164663115 719346453 /nfs/dbraw/zinc/34/64/53/719346453.db2.gz DGBABINGNYYCPE-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc(C#N)n1)CC2 ZINC001164663858 719349155 /nfs/dbraw/zinc/34/91/55/719349155.db2.gz NVOZPISLJYLTQX-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1cc(Cl)cc(C#N)n1)CC2 ZINC001164663858 719349157 /nfs/dbraw/zinc/34/91/57/719349157.db2.gz NVOZPISLJYLTQX-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1CC[NH+](CCOc2ccccc2)CC1 ZINC001165042396 721953021 /nfs/dbraw/zinc/95/30/21/721953021.db2.gz NDYBCJHLMNXCMO-UHFFFAOYSA-N 1 2 427.282 4.006 20 30 IIEDLO Cc1nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c(C#N)c(C)c1Cl ZINC001164667243 719494993 /nfs/dbraw/zinc/49/49/93/719494993.db2.gz IZEXANAVEBCEMF-UHFFFAOYSA-N 1 2 428.939 4.234 20 30 IIEDLO Cc1nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c(C#N)c(C)c1Cl ZINC001164667243 719494995 /nfs/dbraw/zinc/49/49/95/719494995.db2.gz IZEXANAVEBCEMF-UHFFFAOYSA-N 1 2 428.939 4.234 20 30 IIEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2c(C#N)c(Cl)nc3cccc(Cl)c32)CC1 ZINC001164918163 721822224 /nfs/dbraw/zinc/82/22/24/721822224.db2.gz CIHMSUOJELXNBT-UHFFFAOYSA-N 1 2 441.366 4.359 20 30 IIEDLO N#Cc1c(Cl)cc(Cl)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164679147 719529752 /nfs/dbraw/zinc/52/97/52/719529752.db2.gz ULKLJEXBWYLVHS-UHFFFAOYSA-N 1 2 435.330 4.271 20 30 IIEDLO N#Cc1c(Cl)cc(Cl)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164679147 719529759 /nfs/dbraw/zinc/52/97/59/719529759.db2.gz ULKLJEXBWYLVHS-UHFFFAOYSA-N 1 2 435.330 4.271 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3c(cc1C#N)CCC3)CC2 ZINC001164658500 719353721 /nfs/dbraw/zinc/35/37/21/719353721.db2.gz HRFLEALMIDUFHS-UHFFFAOYSA-N 1 2 438.579 4.137 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc3c(cc1C#N)CCC3)CC2 ZINC001164658500 719353725 /nfs/dbraw/zinc/35/37/25/719353725.db2.gz HRFLEALMIDUFHS-UHFFFAOYSA-N 1 2 438.579 4.137 20 30 IIEDLO N#Cc1cc(Cl)c(Cl)nc1N1CCC2(CC1)COCC[N@H+]2Cc1ccc(F)cc1 ZINC001164670988 719508770 /nfs/dbraw/zinc/50/87/70/719508770.db2.gz AUFACWMAPYJBCK-UHFFFAOYSA-N 1 2 435.330 4.271 20 30 IIEDLO N#Cc1cc(Cl)c(Cl)nc1N1CCC2(CC1)COCC[N@@H+]2Cc1ccc(F)cc1 ZINC001164670988 719508775 /nfs/dbraw/zinc/50/87/75/719508775.db2.gz AUFACWMAPYJBCK-UHFFFAOYSA-N 1 2 435.330 4.271 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3[nH]c(C#N)cc3n1)CC2 ZINC001164660690 719352931 /nfs/dbraw/zinc/35/29/31/719352931.db2.gz XGRWDBKFSHSYFX-UHFFFAOYSA-N 1 2 437.551 4.129 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc3[nH]c(C#N)cc3n1)CC2 ZINC001164660690 719352935 /nfs/dbraw/zinc/35/29/35/719352935.db2.gz XGRWDBKFSHSYFX-UHFFFAOYSA-N 1 2 437.551 4.129 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(CC#N)cc1Cl)CC2 ZINC001164660762 719355355 /nfs/dbraw/zinc/35/53/55/719355355.db2.gz YVPCWZNAYXOBDJ-UHFFFAOYSA-N 1 2 446.986 4.496 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(CC#N)cc1Cl)CC2 ZINC001164660762 719355359 /nfs/dbraw/zinc/35/53/59/719355359.db2.gz YVPCWZNAYXOBDJ-UHFFFAOYSA-N 1 2 446.986 4.496 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(Cl)c(C#N)n1)CC2 ZINC001164664119 719345978 /nfs/dbraw/zinc/34/59/78/719345978.db2.gz RPPZEFUCGCQBJP-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ccc(Cl)c(C#N)n1)CC2 ZINC001164664119 719345983 /nfs/dbraw/zinc/34/59/83/719345983.db2.gz RPPZEFUCGCQBJP-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(Cl)c1C#N)CC2 ZINC001164662872 719347582 /nfs/dbraw/zinc/34/75/82/719347582.db2.gz AOEWWRSIPUGNHP-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nccc(Cl)c1C#N)CC2 ZINC001164662872 719347585 /nfs/dbraw/zinc/34/75/85/719347585.db2.gz AOEWWRSIPUGNHP-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1Cc2c[nH+]cn2C[C@H](COCC2CC2)C1 ZINC001164756102 720971916 /nfs/dbraw/zinc/97/19/16/720971916.db2.gz DZFPDPDNQSWECU-ZDUSSCGKSA-N 1 2 442.297 4.064 20 30 IIEDLO C=CCOc1cc(C)nc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@H+]3CC)n1 ZINC001164658592 719350352 /nfs/dbraw/zinc/35/03/52/719350352.db2.gz JZALWUQEOOEELE-UHFFFAOYSA-N 1 2 444.583 4.045 20 30 IIEDLO C=CCOc1cc(C)nc(N2CCC3(CC2)c2ncc(-c4ccccc4)n2CC[N@@H+]3CC)n1 ZINC001164658592 719350354 /nfs/dbraw/zinc/35/03/54/719350354.db2.gz JZALWUQEOOEELE-UHFFFAOYSA-N 1 2 444.583 4.045 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)c(C)cc1C#N)CC2 ZINC001164662790 719348894 /nfs/dbraw/zinc/34/88/94/719348894.db2.gz AAKDNBCKOIDVER-UHFFFAOYSA-N 1 2 426.568 4.265 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1nc(C)c(C)cc1C#N)CC2 ZINC001164662790 719348897 /nfs/dbraw/zinc/34/88/97/719348897.db2.gz AAKDNBCKOIDVER-UHFFFAOYSA-N 1 2 426.568 4.265 20 30 IIEDLO CC(C)[N@H+](C)Cc1nnc2n1CCCN(c1c(C#N)c(Cl)nc3cccc(Cl)c31)C2 ZINC001165011306 721722136 /nfs/dbraw/zinc/72/21/36/721722136.db2.gz OTFQSIRZZZORRO-UHFFFAOYSA-N 1 2 444.370 4.255 20 30 IIEDLO CC(C)[N@@H+](C)Cc1nnc2n1CCCN(c1c(C#N)c(Cl)nc3cccc(Cl)c31)C2 ZINC001165011306 721722141 /nfs/dbraw/zinc/72/21/41/721722141.db2.gz OTFQSIRZZZORRO-UHFFFAOYSA-N 1 2 444.370 4.255 20 30 IIEDLO N#Cc1nc(N2CCC3(CC2)COCC[N@H+]3Cc2ccc(F)cc2)c(Cl)cc1Cl ZINC001164679377 719527877 /nfs/dbraw/zinc/52/78/77/719527877.db2.gz ZEBQZXXYHLEXEB-UHFFFAOYSA-N 1 2 435.330 4.271 20 30 IIEDLO N#Cc1nc(N2CCC3(CC2)COCC[N@@H+]3Cc2ccc(F)cc2)c(Cl)cc1Cl ZINC001164679377 719527879 /nfs/dbraw/zinc/52/78/79/719527879.db2.gz ZEBQZXXYHLEXEB-UHFFFAOYSA-N 1 2 435.330 4.271 20 30 IIEDLO N#Cc1c(Cl)nc(Cl)cc1C(F)(F)N1Cc2c[nH+]cn2C[C@@H](COCC2CC2)C1 ZINC001164756101 720972240 /nfs/dbraw/zinc/97/22/40/720972240.db2.gz DZFPDPDNQSWECU-CYBMUJFWSA-N 1 2 442.297 4.064 20 30 IIEDLO CC[N@@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)cc1C#N)CC2 ZINC001164658193 719352301 /nfs/dbraw/zinc/35/23/01/719352301.db2.gz FIENVCWCTGXCKE-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO CC[N@H+]1CCn2c(-c3ccccc3)cnc2C12CCN(c1ncc(Cl)cc1C#N)CC2 ZINC001164658193 719352306 /nfs/dbraw/zinc/35/23/06/719352306.db2.gz FIENVCWCTGXCKE-UHFFFAOYSA-N 1 2 432.959 4.301 20 30 IIEDLO Cc1c(F)ccc2nc(Cl)c(C#N)c(N3CCCn4c(C[N@@H+](C)C(C)C)nnc4C3)c12 ZINC001165011525 721721752 /nfs/dbraw/zinc/72/17/52/721721752.db2.gz RIRFNKAQBPKMJX-UHFFFAOYSA-N 1 2 441.942 4.049 20 30 IIEDLO Cc1c(F)ccc2nc(Cl)c(C#N)c(N3CCCn4c(C[N@H+](C)C(C)C)nnc4C3)c12 ZINC001165011525 721721757 /nfs/dbraw/zinc/72/17/57/721721757.db2.gz RIRFNKAQBPKMJX-UHFFFAOYSA-N 1 2 441.942 4.049 20 30 IIEDLO Cc1c[nH+]c2n1CCN(C)C21CCN(c2c(C#N)c(Cl)nc3ccc(F)c(C)c32)CC1 ZINC001164919848 721822160 /nfs/dbraw/zinc/82/21/60/721822160.db2.gz XFTJGWNPOQXYQE-UHFFFAOYSA-N 1 2 438.938 4.153 20 30 IIEDLO