smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1[nH+]cn(C2CCCCC2)c1C1CCCCC1 ZINC000000120543 342675369 /nfs/dbraw/zinc/67/53/69/342675369.db2.gz RPUYMGRFOKMRSB-UHFFFAOYSA-N 1 1 232.371 4.436 50 0 BIAAMO CN(c1ccc([N@@H+](C)C(C)(C)C)cc1)C(C)(C)C ZINC000000345936 342684389 /nfs/dbraw/zinc/68/43/89/342684389.db2.gz JIYMTJFAHSJKJZ-UHFFFAOYSA-N 1 1 248.414 4.156 50 0 BIAAMO CN(c1ccc([N@H+](C)C(C)(C)C)cc1)C(C)(C)C ZINC000000345936 342684387 /nfs/dbraw/zinc/68/43/87/342684387.db2.gz JIYMTJFAHSJKJZ-UHFFFAOYSA-N 1 1 248.414 4.156 50 0 BIAAMO Cc1cc[nH+]c(NCc2cccc3ccccc32)c1 ZINC000000533279 384322880 /nfs/dbraw/zinc/32/28/80/384322880.db2.gz KQRHZSRVHPEIOH-UHFFFAOYSA-N 1 1 248.329 4.155 50 0 BIAAMO Cc1[nH]c(C)c(-c2cc(Cl)cc(Cl)c2)[nH+]1 ZINC000001742759 384451471 /nfs/dbraw/zinc/45/14/71/384451471.db2.gz XCZLLRSEQUZOAF-UHFFFAOYSA-N 1 1 241.121 4.000 50 0 BIAAMO CC(C)(C)[PH+](c1ccccc1)C(C)(C)C ZINC000001765039 342712422 /nfs/dbraw/zinc/71/24/22/342712422.db2.gz XOJNEFQLMRCOMS-UHFFFAOYSA-N 1 1 222.312 4.391 50 0 BIAAMO CCCC[N@@H+](Cc1ccco1)Cc1ccccc1 ZINC000002479768 384946892 /nfs/dbraw/zinc/94/68/92/384946892.db2.gz AJWUTRBNKPIMEY-UHFFFAOYSA-N 1 1 243.350 4.082 50 0 BIAAMO CCCCP(CCCC)[NH+](CC)CC ZINC000002810054 631783210 /nfs/dbraw/zinc/78/32/10/631783210.db2.gz GNHFWGGSDKGSIO-UHFFFAOYSA-N 1 1 217.337 4.325 50 0 BIAAMO C[C@@H]1CC2(CCC[N@H+]2Cc2ccccc2)C[C@H]1C ZINC000004168820 176058176 /nfs/dbraw/zinc/05/81/76/176058176.db2.gz VZWDJLJYGNRZGP-HUUCEWRRSA-N 1 1 243.394 4.087 50 0 BIAAMO Cc1cccc(NCc2cccc3ccccc32)[nH+]1 ZINC000004182891 179150307 /nfs/dbraw/zinc/15/03/07/179150307.db2.gz CIWDBJDPJSIWRA-UHFFFAOYSA-N 1 1 248.329 4.155 50 0 BIAAMO CCCC[N@@H+](CC)Cc1cccc2ccccc21 ZINC000004695100 384171915 /nfs/dbraw/zinc/17/19/15/384171915.db2.gz ZHNYVQPVNHESHP-UHFFFAOYSA-N 1 1 241.378 4.462 50 0 BIAAMO Cc1cc(C23CC4CC(CC(C4)C2)C3)cc(C)[nH+]1 ZINC000004733368 344145559 /nfs/dbraw/zinc/14/55/59/344145559.db2.gz FPELLEONDDDRGL-UHFFFAOYSA-N 1 1 241.378 4.166 50 0 BIAAMO C[N@@H+](CC(C)(C)C)CC12CC3CC(CC(C3)C1)C2 ZINC000005043985 344919527 /nfs/dbraw/zinc/91/95/27/344919527.db2.gz YAQLVFBVTMVAOW-UHFFFAOYSA-N 1 1 249.442 4.181 50 0 BIAAMO Cc1ccc(Nc2cc[nH+]c3ccccc23)cc1 ZINC000005588733 342766788 /nfs/dbraw/zinc/76/67/88/342766788.db2.gz SROJXUIEUGMDRM-UHFFFAOYSA-N 1 1 234.302 4.287 50 0 BIAAMO CC[N@@H+](Cc1ccccc1)Cc1ccc(C)cc1 ZINC000006654774 360547134 /nfs/dbraw/zinc/54/71/34/360547134.db2.gz MLWOJFNGMQEFCG-UHFFFAOYSA-N 1 1 239.362 4.017 50 0 BIAAMO CCCCCn1c(C)[nH+]c2cc(C)c(C)cc21 ZINC000006767806 360762792 /nfs/dbraw/zinc/76/27/92/360762792.db2.gz NWZGGWNWIOTTSM-UHFFFAOYSA-N 1 1 230.355 4.152 50 0 BIAAMO Cc1[nH+]c2cc(C)c(C)cc2n1CCC(C)C ZINC000007572536 178301300 /nfs/dbraw/zinc/30/13/00/178301300.db2.gz LHTWGDQTHKFCCI-UHFFFAOYSA-N 1 1 230.355 4.008 50 0 BIAAMO Cc1c2c(c(C)c(C)c1C)[C@]1(C)CC[C@@]2(C)[N@H+]1C ZINC000019865585 368371509 /nfs/dbraw/zinc/37/15/09/368371509.db2.gz VJYGAMLQMSFQKA-CALCHBBNSA-N 1 1 243.394 4.090 50 0 BIAAMO CC(C)[C@@H](C)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000020298721 167387368 /nfs/dbraw/zinc/38/73/68/167387368.db2.gz ZSBVDOWKCDSPBL-SNVBAGLBSA-N 1 1 248.757 4.345 50 0 BIAAMO CC(C)[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12 ZINC000020298723 188108909 /nfs/dbraw/zinc/10/89/09/188108909.db2.gz ZSBVDOWKCDSPBL-JTQLQIEISA-N 1 1 248.757 4.345 50 0 BIAAMO c1cc([C@@H]2CCC[N@@H+]2CC2CCCCC2)cs1 ZINC000040105872 183361225 /nfs/dbraw/zinc/36/12/25/183361225.db2.gz VBCQOFHOTDTCSP-HNNXBMFYSA-N 1 1 249.423 4.465 50 0 BIAAMO c1cc([C@H]2CCC[N@@H+]2CC2CCCCC2)cs1 ZINC000040105873 388411639 /nfs/dbraw/zinc/41/16/39/388411639.db2.gz VBCQOFHOTDTCSP-OAHLLOKOSA-N 1 1 249.423 4.465 50 0 BIAAMO Fc1ccccc1Nc1cc[nH+]c2ccccc12 ZINC000041055552 181014634 /nfs/dbraw/zinc/01/46/34/181014634.db2.gz CEEKTGBYOXKARJ-UHFFFAOYSA-N 1 1 238.265 4.118 50 0 BIAAMO Fc1ccc(Nc2cc[nH+]c3ccccc23)cc1 ZINC000041055556 180979523 /nfs/dbraw/zinc/97/95/23/180979523.db2.gz CZOKVWWNBFPYRO-UHFFFAOYSA-N 1 1 238.265 4.118 50 0 BIAAMO C[NH+](C)/C=C/c1cc(=S)c2ccccc2s1 ZINC000055129448 172351342 /nfs/dbraw/zinc/35/13/42/172351342.db2.gz XXMHOTFWWYDGLO-BQYQJAHWSA-N 1 1 247.388 4.163 50 0 BIAAMO C(CCC[N@H+]1CCSC1)CCC1CCCC1 ZINC000090628429 363530595 /nfs/dbraw/zinc/53/05/95/363530595.db2.gz VHJMZSVEFNBENR-UHFFFAOYSA-N 1 1 241.444 4.133 50 0 BIAAMO C(CCC[N@@H+]1CCSC1)CCC1CCCC1 ZINC000090628429 363530590 /nfs/dbraw/zinc/53/05/90/363530590.db2.gz VHJMZSVEFNBENR-UHFFFAOYSA-N 1 1 241.444 4.133 50 0 BIAAMO CC[N@@H+](Cc1ccccc1)C1CCCCCC1 ZINC000095468348 346068064 /nfs/dbraw/zinc/06/80/64/346068064.db2.gz PJMZDNXRJCVQOK-UHFFFAOYSA-N 1 1 231.383 4.231 50 0 BIAAMO CC[C@@H](c1ccccc1)[N@@H+](C)Cc1ccccc1 ZINC000095956806 371361165 /nfs/dbraw/zinc/36/11/65/371361165.db2.gz YCZQOYRWCQKHEW-KRWDZBQOSA-N 1 1 239.362 4.270 50 0 BIAAMO CC[C@H](c1ccccc1)[N@@H+](C)Cc1ccccc1 ZINC000095956807 171598010 /nfs/dbraw/zinc/59/80/10/171598010.db2.gz YCZQOYRWCQKHEW-QGZVFWFLSA-N 1 1 239.362 4.270 50 0 BIAAMO CC[N@@H+](Cc1ccccc1)[C@@H](C)c1ccccc1 ZINC000095964668 371362738 /nfs/dbraw/zinc/36/27/38/371362738.db2.gz QACKVCDKCRTLIK-HNNXBMFYSA-N 1 1 239.362 4.270 50 0 BIAAMO CC[N@@H+](Cc1ccccc1)[C@H](C)c1ccccc1 ZINC000095964669 371362977 /nfs/dbraw/zinc/36/29/77/371362977.db2.gz QACKVCDKCRTLIK-OAHLLOKOSA-N 1 1 239.362 4.270 50 0 BIAAMO c1c[nH]c([C@@H]2CCC[N@@H+]2CC2CCCCCC2)c1 ZINC000095972227 183327265 /nfs/dbraw/zinc/32/72/65/183327265.db2.gz WBXZSGZZBOEADC-INIZCTEOSA-N 1 1 246.398 4.122 50 0 BIAAMO c1c[nH]c([C@H]2CCC[N@@H+]2CC2CCCCCC2)c1 ZINC000095972228 183327748 /nfs/dbraw/zinc/32/77/48/183327748.db2.gz WBXZSGZZBOEADC-MRXNPFEDSA-N 1 1 246.398 4.122 50 0 BIAAMO c1ccc([C@@H]2CC[N@H+](C3CCCCCC3)C2)cc1 ZINC000095981263 388799169 /nfs/dbraw/zinc/79/91/69/388799169.db2.gz AUWQRQYTERAZOO-MRXNPFEDSA-N 1 1 243.394 4.199 50 0 BIAAMO c1ccc([C@H]2CC[N@H+](C3CCCCCC3)C2)cc1 ZINC000095981264 388800432 /nfs/dbraw/zinc/80/04/32/388800432.db2.gz AUWQRQYTERAZOO-INIZCTEOSA-N 1 1 243.394 4.199 50 0 BIAAMO CC(C)[N@@H+](C)C(c1ccccc1)c1ccccc1 ZINC000096026348 371380006 /nfs/dbraw/zinc/38/00/06/371380006.db2.gz UFSOYFWYMPRXCJ-UHFFFAOYSA-N 1 1 239.362 4.116 50 0 BIAAMO CC[N@H+]1CCC[C@H]2CCCC[C@@]21c1ccccc1 ZINC000096026716 371381244 /nfs/dbraw/zinc/38/12/44/371381244.db2.gz CMELFRMCKOTEJM-IAGOWNOFSA-N 1 1 243.394 4.188 50 0 BIAAMO CC[N@H+]1CCC[C@@H]2CCCC[C@@]21c1ccccc1 ZINC000096026717 371381384 /nfs/dbraw/zinc/38/13/84/371381384.db2.gz CMELFRMCKOTEJM-DLBZAZTESA-N 1 1 243.394 4.188 50 0 BIAAMO C[NH+](C)/C=C\c1cc(=S)c2ccccc2s1 ZINC000097549909 642721434 /nfs/dbraw/zinc/72/14/34/642721434.db2.gz XXMHOTFWWYDGLO-FPLPWBNLSA-N 1 1 247.388 4.163 50 0 BIAAMO CC1(C)[NH+]=C(c2ccccc2)C=C1c1ccccc1 ZINC000135808983 368388513 /nfs/dbraw/zinc/38/85/13/368388513.db2.gz JZMJAOPPDSXWSA-UHFFFAOYSA-N 1 1 247.341 4.352 50 0 BIAAMO CC[N@H+]1CCC[C@@H]2CCCC[C@]21c1ccccc1 ZINC000261361511 371060004 /nfs/dbraw/zinc/06/00/04/371060004.db2.gz CMELFRMCKOTEJM-IRXDYDNUSA-N 1 1 243.394 4.188 50 0 BIAAMO CC[N@H+]1CCC[C@H]2CCCC[C@]21c1ccccc1 ZINC000261361512 371060130 /nfs/dbraw/zinc/06/01/30/371060130.db2.gz CMELFRMCKOTEJM-SJORKVTESA-N 1 1 243.394 4.188 50 0 BIAAMO CC1=CC=C/C(=C/C=C2/C=Nc3ccccc32)[N@H+]1C ZINC000334157081 135322170 /nfs/dbraw/zinc/32/21/70/135322170.db2.gz BXTRGRUSZNGIFN-HYQBVQLESA-N 1 1 248.329 4.075 50 0 BIAAMO CC1=CC=C/C(=C/C=C2/C=Nc3ccccc32)[N@@H+]1C ZINC000334157081 135322169 /nfs/dbraw/zinc/32/21/69/135322169.db2.gz BXTRGRUSZNGIFN-HYQBVQLESA-N 1 1 248.329 4.075 50 0 BIAAMO