smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[n+]1ccc(-c2cc[n+](CC=C)cc2)cc1 ZINC000000242373 187712682 /nfs/dbraw/zinc/71/26/82/187712682.db2.gz NMESRSUVCRMIIR-UHFFFAOYSA-N 2 0 238.334 2.301 50 30 BEEARP C=CCC[C@@H](C)[NH2+]CC1CC[NH+](C)CC1 ZINC000097375065 166293588 /nfs/dbraw/zinc/29/35/88/166293588.db2.gz HAUJKUFGUNCKTI-GFCCVEGCSA-N 2 0 210.365 2.273 50 30 BEEARP C=CCC[C@H](C)[NH2+]CC1CC[NH+](C)CC1 ZINC000097375064 166300024 /nfs/dbraw/zinc/30/00/24/166300024.db2.gz HAUJKUFGUNCKTI-LBPRGKRZSA-N 2 0 210.365 2.273 50 30 BEEARP CC[N@@H+]1CC[C@@H]([NH2+]CCCCC#N)[C@@H](C)C1 ZINC000108324174 170012190 /nfs/dbraw/zinc/01/21/90/170012190.db2.gz VOAHUURMKHNKBP-QWHCGFSZSA-N 2 0 223.364 2.000 50 30 BEEARP CC[N@@H+]1CC[C@H]([NH2+]CCCCC#N)[C@H](C)C1 ZINC000095967668 170020411 /nfs/dbraw/zinc/02/04/11/170020411.db2.gz VOAHUURMKHNKBP-OLZOCXBDSA-N 2 0 223.364 2.000 50 30 BEEARP C[NH+](C)CC#CCCCCCCC#CC[NH+](C)C ZINC000002280415 384930051 /nfs/dbraw/zinc/93/00/51/384930051.db2.gz ZWFJZRUFKJFTSR-UHFFFAOYSA-N 2 0 248.414 2.457 50 30 BEEARP CC[N@@H+]1CC[C@H]([NH2+]CCCCC#N)[C@@H](C)C1 ZINC000108324177 170020597 /nfs/dbraw/zinc/02/05/97/170020597.db2.gz VOAHUURMKHNKBP-STQMWFEESA-N 2 0 223.364 2.000 50 30 BEEARP C=C(C)C[N@H+]1CCC[C@H](Cc2nccn2C)C1 ZINC000095427827 388769231 /nfs/dbraw/zinc/76/92/31/388769231.db2.gz SGSVPYISZDNOOP-CYBMUJFWSA-N 2 0 233.359 2.251 50 30 BEEARP C=CC[NH+](CC=C)CC[C@@H]1CCC[NH2+]C1 ZINC000042783353 166334406 /nfs/dbraw/zinc/33/44/06/166334406.db2.gz CFPMVHTVDCMLRQ-ZDUSSCGKSA-N 2 0 208.349 2.050 50 30 BEEARP C#CC[NH+]1CCC(C[NH+]2CCC(C)CC2)CC1 ZINC000052184801 585037161 /nfs/dbraw/zinc/03/71/61/585037161.db2.gz FZIZLXPNIHCSQR-UHFFFAOYSA-N 2 0 234.387 2.064 50 30 BEEARP C[NH+](C)/C=C/C=C/C(=O)/C=C/C=C\C=C\[NH+](C)C ZINC000954191288 641664515 /nfs/dbraw/zinc/66/45/15/641664515.db2.gz OYEDSNKEXUTPMW-PLQBIRKZSA-N 2 0 246.354 2.375 50 30 BEEARP C[C@H](CC#N)[NH2+]C1CCC([NH2+][C@@H](C)CC#N)CC1 ZINC000067406041 388406086 /nfs/dbraw/zinc/40/60/86/388406086.db2.gz CSSMOPKKZCEXQQ-VTXSZYRJSA-N 2 0 248.374 2.081 50 30 BEEARP C=C(C)C[N@H+]1CCC[C@@H](Cc2nccn2C)C1 ZINC000095427828 388768783 /nfs/dbraw/zinc/76/87/83/388768783.db2.gz SGSVPYISZDNOOP-ZDUSSCGKSA-N 2 0 233.359 2.251 50 30 BEEARP C[NH+](C)/C=C/C=C1\CC/C(=C\C=C\[NH+](C)C)C1=O ZINC000013943452 172351302 /nfs/dbraw/zinc/35/13/02/172351302.db2.gz BZIQULGWFPDBIZ-JRXATRHQSA-N 2 0 246.354 2.353 50 30 BEEARP C[NH+](C)/C=C/C=C1\CC/C(=C/C=C/[NH+](C)C)C1=O ZINC000033294245 642596337 /nfs/dbraw/zinc/59/63/37/642596337.db2.gz BZIQULGWFPDBIZ-WNNUQOISSA-N 2 0 246.354 2.353 50 30 BEEARP CC[NH+](CC)CC#CCCC[NH+](CC)CC ZINC000001689784 355909897 /nfs/dbraw/zinc/90/98/97/355909897.db2.gz CGCBJQXAIDFSBY-UHFFFAOYSA-N 2 0 224.392 2.454 50 30 BEEARP C[C@H]([NH3+])C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000110644785 388648070 /nfs/dbraw/zinc/64/80/70/388648070.db2.gz ANBGPTQTJRIOMU-LBPRGKRZSA-N 2 0 243.354 2.117 50 30 BEEARP C[C@@H]([NH3+])C1CC[NH+](Cc2ccc(C#N)cc2)CC1 ZINC000110644787 388648435 /nfs/dbraw/zinc/64/84/35/388648435.db2.gz ANBGPTQTJRIOMU-GFCCVEGCSA-N 2 0 243.354 2.117 50 30 BEEARP C=CCC[C@@H](C)[NH2+]C[C@H]1CCC[N@H+](C)C1 ZINC000097375062 166292695 /nfs/dbraw/zinc/29/26/95/166292695.db2.gz QNXTVERVVBVFPF-CHWSQXEVSA-N 2 0 210.365 2.273 50 30 BEEARP C=CCC[C@H](C)[NH2+]C[C@@H]1CCC[N@H+](C)C1 ZINC000097375059 166300169 /nfs/dbraw/zinc/30/01/69/166300169.db2.gz QNXTVERVVBVFPF-STQMWFEESA-N 2 0 210.365 2.273 50 30 BEEARP C=CC[NH+](CC=C)CCC1CC[NH2+]CC1 ZINC000038076075 166336039 /nfs/dbraw/zinc/33/60/39/166336039.db2.gz OHPCRBSNXBLJCT-UHFFFAOYSA-N 2 0 208.349 2.050 50 30 BEEARP CC[N@@H+]1CC[C@@H]([NH2+]CCCCC#N)[C@H](C)C1 ZINC000095967669 170012935 /nfs/dbraw/zinc/01/29/35/170012935.db2.gz VOAHUURMKHNKBP-CHWSQXEVSA-N 2 0 223.364 2.000 50 30 BEEARP CCC#CC[N@@H+]1CCCC2(CC[NH2+]CC2)CC1 ZINC000822523000 968521063 /nfs/dbraw/zinc/52/10/63/968521063.db2.gz AUAXMJUOSFUJPX-UHFFFAOYSA-N 2 0 234.387 2.256 50 30 BEEARP C/C(=C\C=C\[NH+](C)C)C(=O)/C=C/C=C\[NH+](C)C ZINC000032650116 641533189 /nfs/dbraw/zinc/53/31/89/641533189.db2.gz JGRKHUAVZFZKJJ-CAITYXRDSA-N 2 0 234.343 2.209 50 30 BEEARP C=CCCC[NH+]1CCN(c2cc[nH+]cc2)CC1 ZINC000095415787 132240473 /nfs/dbraw/zinc/24/04/73/132240473.db2.gz IKPVDJTZWMRMHG-UHFFFAOYSA-N 2 0 231.343 2.170 50 30 BEEARP C[C@H](CC#N)[NH2+]C1CCC([NH2+][C@H](C)CC#N)CC1 ZINC000067406042 388406157 /nfs/dbraw/zinc/40/61/57/388406157.db2.gz CSSMOPKKZCEXQQ-IWMBGFJWSA-N 2 0 248.374 2.081 50 30 BEEARP C#CC1CCC([NH2+]CCC2CC[NH+](C)CC2)CC1 ZINC000888099317 583180974 /nfs/dbraw/zinc/18/09/74/583180974.db2.gz ZMZBIJHXQHMNIQ-UHFFFAOYSA-N 2 0 248.414 2.500 50 30 BEEARP Cc1cccc(NC(=[NH2+])NCC(C)(C)[NH+](C)C)c1 ZINC000069947814 343094721 /nfs/dbraw/zinc/09/47/21/343094721.db2.gz DUJVMSMQLMKKKT-UHFFFAOYSA-N 2 0 248.374 2.062 50 30 BEEARP C=C(C)C[N@@H+](CC)C1CCN(CC)CC1 ZINC000000279952 384002988 /nfs/dbraw/zinc/00/29/88/384002988.db2.gz YOFBLBASFHZUBM-UHFFFAOYSA-N 2 0 210.365 2.369 50 30 BEEARP C#CCN(C)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000076110019 388377363 /nfs/dbraw/zinc/37/73/63/388377363.db2.gz KXMLRWJWZJWWOR-MRXNPFEDSA-N 2 0 242.366 2.074 50 30 BEEARP C[C@@H](CC#N)[NH2+]C1CCC([NH2+][C@@H](C)CC#N)CC1 ZINC000067406039 388406343 /nfs/dbraw/zinc/40/63/43/388406343.db2.gz CSSMOPKKZCEXQQ-FEPKRQSRSA-N 2 0 248.374 2.081 50 30 BEEARP C=CCC[C@@H](C)[NH2+]C[C@@H]1CCC[N@H+](C)C1 ZINC000097375060 166292119 /nfs/dbraw/zinc/29/21/19/166292119.db2.gz QNXTVERVVBVFPF-OLZOCXBDSA-N 2 0 210.365 2.273 50 30 BEEARP C=CCC[C@H](C)[NH2+]C[C@H]1CCC[N@H+](C)C1 ZINC000097375061 166300126 /nfs/dbraw/zinc/30/01/26/166300126.db2.gz QNXTVERVVBVFPF-QWHCGFSZSA-N 2 0 210.365 2.273 50 30 BEEARP C=CC[NH+](CC=C)CC[C@H]1CCC[NH2+]C1 ZINC000042783354 166335359 /nfs/dbraw/zinc/33/53/59/166335359.db2.gz CFPMVHTVDCMLRQ-CYBMUJFWSA-N 2 0 208.349 2.050 50 30 BEEARP C=C(C)C[NH+]1CCC(C[NH+]2CCCC2)CC1 ZINC000047969267 386564632 /nfs/dbraw/zinc/56/46/32/386564632.db2.gz MABPYZBMCJDMLL-UHFFFAOYSA-N 2 0 222.376 2.370 50 30 BEEARP C[NH+](C)/C=C/C=C/C=C/C(=O)/C=C/C=C/[NH+](C)C ZINC000055484099 643639923 /nfs/dbraw/zinc/63/99/23/643639923.db2.gz OYEDSNKEXUTPMW-KULKJCPGSA-N 2 0 246.354 2.375 50 30 BEEARP C(=[NH+]/CC1CC[NH2+]CC1)\c1ccccc1 ZINC000036459604 166230076 /nfs/dbraw/zinc/23/00/76/166230076.db2.gz OTYCRQJZOXMPSK-XNTDXEJSSA-N 2 0 202.301 2.105 50 30 BEEARP