smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NC[C@@H]2C[C@@H]2C)c2ccccc2n1 ZINC000159426578 388015112 /nfs/dbraw/zinc/01/51/12/388015112.db2.gz OCSUKCBAJIBJSV-JQWIXIFHSA-N 0 3 226.323 3.611 20 70 BHIDHN Cc1cc(NC[C@H]2C[C@@H]2C)c2ccccc2n1 ZINC000159426690 201681759 /nfs/dbraw/zinc/68/17/59/201681759.db2.gz OCSUKCBAJIBJSV-CMPLNLGQSA-N 0 3 226.323 3.611 20 70 BHIDHN Cc1cc(NC[C@@H]2C[C@H]2C)c2ccccc2n1 ZINC000159426782 388014989 /nfs/dbraw/zinc/01/49/89/388014989.db2.gz OCSUKCBAJIBJSV-PWSUYJOCSA-N 0 3 226.323 3.611 20 70 BHIDHN Cc1cc(NC[C@H]2C[C@H]2C)c2ccccc2n1 ZINC000159426924 388014553 /nfs/dbraw/zinc/01/45/53/388014553.db2.gz OCSUKCBAJIBJSV-ZYHUDNBSSA-N 0 3 226.323 3.611 20 70 BHIDHN C[C@@H]1C[C@@H]1CNCc1cc(Cl)ccc1Cl ZINC000159632048 206091830 /nfs/dbraw/zinc/09/18/30/206091830.db2.gz JWOVYGSAABDGNG-RKDXNWHRSA-N 0 3 244.165 3.739 20 70 BHIDHN C[C@H]1C[C@@H]1CNCc1cc(Cl)ccc1Cl ZINC000159632142 206091116 /nfs/dbraw/zinc/09/11/16/206091116.db2.gz JWOVYGSAABDGNG-DTWKUNHWSA-N 0 3 244.165 3.739 20 70 BHIDHN C[C@@H]1C[C@H]1CNCc1cc(Cl)ccc1Cl ZINC000159632223 388024289 /nfs/dbraw/zinc/02/42/89/388024289.db2.gz JWOVYGSAABDGNG-BDAKNGLRSA-N 0 3 244.165 3.739 20 70 BHIDHN C[C@H]1C[C@H]1CNCc1cc(Cl)ccc1Cl ZINC000159632344 388025113 /nfs/dbraw/zinc/02/51/13/388025113.db2.gz JWOVYGSAABDGNG-IUCAKERBSA-N 0 3 244.165 3.739 20 70 BHIDHN CC1CC(NCc2cc(Cl)ccc2Cl)C1 ZINC000159642382 388024958 /nfs/dbraw/zinc/02/49/58/388024958.db2.gz HOWNESFGVCGKQG-UHFFFAOYSA-N 0 3 244.165 3.882 20 70 BHIDHN Clc1ccc(Cl)c(CNC2CC=CC2)c1 ZINC000159643494 585025834 /nfs/dbraw/zinc/02/58/34/585025834.db2.gz FIEXIITVNADPCB-UHFFFAOYSA-N 0 3 242.149 3.802 20 70 BHIDHN CC[C@H](NCCC(C)(C)C)c1nc(C)cs1 ZINC000159661465 388025629 /nfs/dbraw/zinc/02/56/29/388025629.db2.gz RDQLZNPAXBMOBP-NSHDSACASA-N 0 3 240.416 3.928 20 70 BHIDHN CC[C@@H](NCCC(C)(C)C)c1nc(C)cs1 ZINC000159661580 388026262 /nfs/dbraw/zinc/02/62/62/388026262.db2.gz RDQLZNPAXBMOBP-LLVKDONJSA-N 0 3 240.416 3.928 20 70 BHIDHN C[C@H](NCCCc1cccc(F)c1)c1ccco1 ZINC000159789834 323047922 /nfs/dbraw/zinc/04/79/22/323047922.db2.gz LXDFQDVRKNARSZ-LBPRGKRZSA-N 0 3 247.313 3.702 20 70 BHIDHN C[C@@H](NCCCc1cccc(F)c1)c1ccco1 ZINC000159789965 323047935 /nfs/dbraw/zinc/04/79/35/323047935.db2.gz LXDFQDVRKNARSZ-GFCCVEGCSA-N 0 3 247.313 3.702 20 70 BHIDHN Cc1cnc(C(C)(C)NCCC(C)(C)C)s1 ZINC000159818250 388031968 /nfs/dbraw/zinc/03/19/68/388031968.db2.gz OBXHDPLVPJJLLE-UHFFFAOYSA-N 0 3 240.416 3.712 20 70 BHIDHN CCc1nc([C@@H](C)NCCC(C)(C)C)cs1 ZINC000159845095 384511635 /nfs/dbraw/zinc/51/16/35/384511635.db2.gz NRKDHWFJULRHOR-SNVBAGLBSA-N 0 3 240.416 3.792 20 70 BHIDHN CCc1nc([C@H](C)NCCC(C)(C)C)cs1 ZINC000159845214 388033228 /nfs/dbraw/zinc/03/32/28/388033228.db2.gz NRKDHWFJULRHOR-JTQLQIEISA-N 0 3 240.416 3.792 20 70 BHIDHN CC1(NCc2ccc(F)cc2Cl)CCC1 ZINC000159918979 388038496 /nfs/dbraw/zinc/03/84/96/388038496.db2.gz RQIJXDMARQLYJZ-UHFFFAOYSA-N 0 3 227.710 3.511 20 70 BHIDHN C[C@H](Nc1ccnc2ccccc21)C1CCC1 ZINC000159981406 538880929 /nfs/dbraw/zinc/88/09/29/538880929.db2.gz IPUXTXCTUKXMDA-NSHDSACASA-N 0 3 226.323 3.835 20 70 BHIDHN C[C@@H](Nc1ccnc2ccccc21)C1CCC1 ZINC000159981529 538881149 /nfs/dbraw/zinc/88/11/49/538881149.db2.gz IPUXTXCTUKXMDA-LLVKDONJSA-N 0 3 226.323 3.835 20 70 BHIDHN CC1(NCc2cccc(Cl)c2F)CCC1 ZINC000159998607 324138113 /nfs/dbraw/zinc/13/81/13/324138113.db2.gz FOLQKRKFTYBFDP-UHFFFAOYSA-N 0 3 227.710 3.511 20 70 BHIDHN Cc1ccc(CN(C)Cc2cccs2)s1 ZINC000160612600 323073690 /nfs/dbraw/zinc/07/36/90/323073690.db2.gz BTBPFCSFZGKTGE-UHFFFAOYSA-N 0 3 237.393 3.750 20 70 BHIDHN CC[C@H](NC1CC=CC1)c1ccc(F)cc1F ZINC000160897091 538913424 /nfs/dbraw/zinc/91/34/24/538913424.db2.gz SZAKAHKWZLLAFW-AWEZNQCLSA-N 0 3 237.293 3.724 20 70 BHIDHN CC[C@@H](NC1CC=CC1)c1ccc(F)cc1F ZINC000160897204 538913432 /nfs/dbraw/zinc/91/34/32/538913432.db2.gz SZAKAHKWZLLAFW-CQSZACIVSA-N 0 3 237.293 3.724 20 70 BHIDHN C[C@H](NC[C@@H]1CCc2ccccc21)c1ccco1 ZINC000160986987 323142244 /nfs/dbraw/zinc/14/22/44/323142244.db2.gz ZPAJEGUNDIHSSA-JSGCOSHPSA-N 0 3 241.334 3.660 20 70 BHIDHN C[C@@H](NC[C@@H]1CCc2ccccc21)c1ccco1 ZINC000160987113 323142271 /nfs/dbraw/zinc/14/22/71/323142271.db2.gz ZPAJEGUNDIHSSA-OCCSQVGLSA-N 0 3 241.334 3.660 20 70 BHIDHN C[C@H](NC[C@H]1CCc2ccccc21)c1ccco1 ZINC000160987203 323142241 /nfs/dbraw/zinc/14/22/41/323142241.db2.gz ZPAJEGUNDIHSSA-GXTWGEPZSA-N 0 3 241.334 3.660 20 70 BHIDHN C[C@@H](NC[C@H]1CCc2ccccc21)c1ccco1 ZINC000160987328 323142277 /nfs/dbraw/zinc/14/22/77/323142277.db2.gz ZPAJEGUNDIHSSA-TZMCWYRMSA-N 0 3 241.334 3.660 20 70 BHIDHN CCCCC[C@@H](C)N[C@@H](C)c1cscn1 ZINC000161131368 384768397 /nfs/dbraw/zinc/76/83/97/384768397.db2.gz XWDKDNJYPINKNL-MNOVXSKESA-N 0 3 226.389 3.763 20 70 BHIDHN CCCCC[C@H](C)N[C@@H](C)c1cscn1 ZINC000161131493 384791139 /nfs/dbraw/zinc/79/11/39/384791139.db2.gz XWDKDNJYPINKNL-QWRGUYRKSA-N 0 3 226.389 3.763 20 70 BHIDHN CCCCC[C@@H](C)N[C@H](C)c1cscn1 ZINC000161131625 384790934 /nfs/dbraw/zinc/79/09/34/384790934.db2.gz XWDKDNJYPINKNL-GHMZBOCLSA-N 0 3 226.389 3.763 20 70 BHIDHN CCCCC[C@H](C)N[C@H](C)c1cscn1 ZINC000161131734 384791335 /nfs/dbraw/zinc/79/13/35/384791335.db2.gz XWDKDNJYPINKNL-WDEREUQCSA-N 0 3 226.389 3.763 20 70 BHIDHN C[C@H](NC1CCCCCC1)c1cscn1 ZINC000161131857 398344414 /nfs/dbraw/zinc/34/44/14/398344414.db2.gz WJXUXUHXPUAOQW-JTQLQIEISA-N 0 3 224.373 3.517 20 70 BHIDHN C[C@@H](NC1CCCCCC1)c1cscn1 ZINC000161131975 398344476 /nfs/dbraw/zinc/34/44/76/398344476.db2.gz WJXUXUHXPUAOQW-SNVBAGLBSA-N 0 3 224.373 3.517 20 70 BHIDHN CC(C)CC[C@@H](C)N[C@@H](C)c1cscn1 ZINC000161132100 398344429 /nfs/dbraw/zinc/34/44/29/398344429.db2.gz NWBLBTUVFLFKNA-MNOVXSKESA-N 0 3 226.389 3.618 20 70 BHIDHN CC(C)CC[C@H](C)N[C@@H](C)c1cscn1 ZINC000161132188 345961560 /nfs/dbraw/zinc/96/15/60/345961560.db2.gz NWBLBTUVFLFKNA-QWRGUYRKSA-N 0 3 226.389 3.618 20 70 BHIDHN CC(C)CC[C@@H](C)N[C@H](C)c1cscn1 ZINC000161132330 398344527 /nfs/dbraw/zinc/34/45/27/398344527.db2.gz NWBLBTUVFLFKNA-GHMZBOCLSA-N 0 3 226.389 3.618 20 70 BHIDHN CC(C)CC[C@H](C)N[C@H](C)c1cscn1 ZINC000161132399 353277747 /nfs/dbraw/zinc/27/77/47/353277747.db2.gz NWBLBTUVFLFKNA-WDEREUQCSA-N 0 3 226.389 3.618 20 70 BHIDHN CCCCCN1C[C@@H](C)O[C@@H](c2ccccc2)C1 ZINC000217231615 384503824 /nfs/dbraw/zinc/50/38/24/384503824.db2.gz ZULVNZWDEOYTHZ-GDBMZVCRSA-N 0 3 247.382 3.639 20 70 BHIDHN CCCCCN1C[C@H](C)O[C@@H](c2ccccc2)C1 ZINC000217231619 384506773 /nfs/dbraw/zinc/50/67/73/384506773.db2.gz ZULVNZWDEOYTHZ-GOEBONIOSA-N 0 3 247.382 3.639 20 70 BHIDHN CCCCN(C)c1cc(C)nc2ccccc21 ZINC000218465645 388582864 /nfs/dbraw/zinc/58/28/64/388582864.db2.gz JUUBTBOQZGGXGK-UHFFFAOYSA-N 0 3 228.339 3.780 20 70 BHIDHN