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@H]([NH2+]Cc1ccccc1)c1ccccc1[O-] ZINC000000099316 383828065 /nfs/dbraw/zinc/82/80/65/383828065.db2.gz FBTVDHXMECQFOR-LBPRGKRZSA-N 0 3 227.307 3.243 50 10 BGCAHN C[C@@H]([NH2+]Cc1ccccc1)c1ccccc1[O-] ZINC000000099319 342674470 /nfs/dbraw/zinc/67/44/70/342674470.db2.gz FBTVDHXMECQFOR-GFCCVEGCSA-N 0 3 227.307 3.243 50 10 BGCAHN CN(C)c1ccc(/C=C/CN2CCCCC2)cc1 ZINC000000217823 322809035 /nfs/dbraw/zinc/80/90/35/322809035.db2.gz NIHIUSZWZIYLQB-VOTSOKGWSA-N 0 3 244.382 3.252 50 10 BGCAHN C[N@@H+](Cc1ccccc1)Cc1ccccc1[O-] ZINC000000278054 383851801 /nfs/dbraw/zinc/85/18/01/383851801.db2.gz JHUBRCDHFNSCKX-UHFFFAOYSA-N 0 3 227.307 3.024 50 10 BGCAHN C[N@H+](Cc1ccccc1)Cc1ccccc1[O-] ZINC000000278054 383851798 /nfs/dbraw/zinc/85/17/98/383851798.db2.gz JHUBRCDHFNSCKX-UHFFFAOYSA-N 0 3 227.307 3.024 50 10 BGCAHN CN(C)c1ccc(CNCc2cccs2)cc1 ZINC000000360134 342684992 /nfs/dbraw/zinc/68/49/92/342684992.db2.gz NPWPTSDBHAXOPM-UHFFFAOYSA-N 0 3 246.379 3.104 50 10 BGCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCCC1 ZINC000000548724 183284203 /nfs/dbraw/zinc/28/42/03/183284203.db2.gz YRXPWVCSCXEVLJ-UHFFFAOYSA-N 0 3 227.307 3.141 50 10 BGCAHN CN(C)c1ccc(CNCc2ccccc2)cc1 ZINC000000784582 490040056 /nfs/dbraw/zinc/04/00/56/490040056.db2.gz RIGVUXXPGPTPSL-UHFFFAOYSA-N 0 3 240.350 3.042 50 10 BGCAHN C[NH+](C)Cc1cccc(-c2ccccc2)c1[O-] ZINC000001706335 342710151 /nfs/dbraw/zinc/71/01/51/342710151.db2.gz VZYZVFMYGFDIIG-UHFFFAOYSA-N 0 3 227.307 3.121 50 10 BGCAHN CC[N@@H+](Cc1ccccc1)Cc1ccccc1[O-] ZINC000002489806 587759193 /nfs/dbraw/zinc/75/91/93/587759193.db2.gz MRCLFERJXYCKON-UHFFFAOYSA-N 0 3 241.334 3.414 50 10 BGCAHN CC[N@H+](Cc1ccccc1)Cc1ccccc1[O-] ZINC000002489806 587759192 /nfs/dbraw/zinc/75/91/92/587759192.db2.gz MRCLFERJXYCKON-UHFFFAOYSA-N 0 3 241.334 3.414 50 10 BGCAHN C[C@H]([NH2+]Cc1ccccc1[O-])c1ccccc1 ZINC000002650148 383981101 /nfs/dbraw/zinc/98/11/01/383981101.db2.gz BYIZBEHMSPRAPK-LBPRGKRZSA-N 0 3 227.307 3.243 50 10 BGCAHN C[C@@H]([NH2+]Cc1ccccc1[O-])c1ccccc1 ZINC000002650149 342726344 /nfs/dbraw/zinc/72/63/44/342726344.db2.gz BYIZBEHMSPRAPK-GFCCVEGCSA-N 0 3 227.307 3.243 50 10 BGCAHN C[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1[O-] ZINC000004962243 344867563 /nfs/dbraw/zinc/86/75/63/344867563.db2.gz PDTBVIHJAGCJPH-ZDUSSCGKSA-N 0 3 241.334 3.113 50 10 BGCAHN C[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1[O-] ZINC000004962246 344867896 /nfs/dbraw/zinc/86/78/96/344867896.db2.gz PDTBVIHJAGCJPH-CYBMUJFWSA-N 0 3 241.334 3.113 50 10 BGCAHN CCOc1cccc(C[NH+]2CCCCCC2)c1[O-] ZINC000004989048 342755701 /nfs/dbraw/zinc/75/57/01/342755701.db2.gz YPHQXIYHVNVFDT-UHFFFAOYSA-N 0 3 249.354 3.167 50 10 BGCAHN CC[C@@H](C)Cc1ccc([O-])c(C[NH+](C)C)c1 ZINC000016698724 342914259 /nfs/dbraw/zinc/91/42/59/342914259.db2.gz SELKCQLXIPQGQQ-LLVKDONJSA-N 0 3 221.344 3.042 50 10 BGCAHN CC[C@H](C)Cc1ccc([O-])c(C[NH+](C)C)c1 ZINC000016698726 171300260 /nfs/dbraw/zinc/30/02/60/171300260.db2.gz SELKCQLXIPQGQQ-NSHDSACASA-N 0 3 221.344 3.042 50 10 BGCAHN CC1CCC([NH2+]Cc2ccccc2[O-])CC1 ZINC000019917836 168164699 /nfs/dbraw/zinc/16/46/99/168164699.db2.gz DALMSJHTGXOUNX-UHFFFAOYSA-N 0 3 219.328 3.061 50 10 BGCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000023282167 343063415 /nfs/dbraw/zinc/06/34/15/343063415.db2.gz SGXRZLIRWKFJOO-GFCCVEGCSA-N 0 3 249.354 3.023 50 10 BGCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](C)C2)c1[O-] ZINC000023282167 343063412 /nfs/dbraw/zinc/06/34/12/343063412.db2.gz SGXRZLIRWKFJOO-GFCCVEGCSA-N 0 3 249.354 3.023 50 10 BGCAHN CCOc1cccc(C[N@H+]2CCC[C@H](C)C2)c1[O-] ZINC000023282169 343063079 /nfs/dbraw/zinc/06/30/79/343063079.db2.gz SGXRZLIRWKFJOO-LBPRGKRZSA-N 0 3 249.354 3.023 50 10 BGCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](C)C2)c1[O-] ZINC000023282169 343063077 /nfs/dbraw/zinc/06/30/77/343063077.db2.gz SGXRZLIRWKFJOO-LBPRGKRZSA-N 0 3 249.354 3.023 50 10 BGCAHN CCC[C@@H]([NH3+])c1c([O-])ccc2ccccc21 ZINC000032099044 169393084 /nfs/dbraw/zinc/39/30/84/169393084.db2.gz SWFMDBZDTCHGCU-GFCCVEGCSA-N 0 3 215.296 3.345 50 10 BGCAHN CCC[C@H]([NH3+])c1c([O-])ccc2ccccc21 ZINC000032099045 343229060 /nfs/dbraw/zinc/22/90/60/343229060.db2.gz SWFMDBZDTCHGCU-LBPRGKRZSA-N 0 3 215.296 3.345 50 10 BGCAHN CC(C)[C@@H]([NH3+])c1c([O-])ccc2ccccc21 ZINC000032099046 385132308 /nfs/dbraw/zinc/13/23/08/385132308.db2.gz MYFKTRVPAJLXPM-CQSZACIVSA-N 0 3 215.296 3.201 50 10 BGCAHN CC(C)[C@H]([NH3+])c1c([O-])ccc2ccccc21 ZINC000032099047 343229032 /nfs/dbraw/zinc/22/90/32/343229032.db2.gz MYFKTRVPAJLXPM-AWEZNQCLSA-N 0 3 215.296 3.201 50 10 BGCAHN C[C@@H](Cc1cccs1)[NH2+]Cc1ccccc1[O-] ZINC000036992652 361590519 /nfs/dbraw/zinc/59/05/19/361590519.db2.gz GUSLERXVCZNUDT-NSHDSACASA-N 0 3 247.363 3.175 50 10 BGCAHN C[C@H](Cc1cccs1)[NH2+]Cc1ccccc1[O-] ZINC000036992653 361591876 /nfs/dbraw/zinc/59/18/76/361591876.db2.gz GUSLERXVCZNUDT-LLVKDONJSA-N 0 3 247.363 3.175 50 10 BGCAHN [O-]c1ccccc1C[NH2+]CCC1CCCC1 ZINC000037739341 183302450 /nfs/dbraw/zinc/30/24/50/183302450.db2.gz GJFLONGHKJHLGR-UHFFFAOYSA-N 0 3 219.328 3.062 50 10 BGCAHN Cc1cc([O-])c(C[NH+]2CCC(C)CC2)cc1C ZINC000057395169 178195619 /nfs/dbraw/zinc/19/56/19/178195619.db2.gz XHXUVJBEUJCFAS-UHFFFAOYSA-N 0 3 233.355 3.241 50 10 BGCAHN CC[NH+](CC)Cc1c(C)cc(C)c(C)c1[O-] ZINC000096026330 371380034 /nfs/dbraw/zinc/38/00/34/371380034.db2.gz VRJSSRIDTJXYGA-UHFFFAOYSA-N 0 3 221.344 3.159 50 10 BGCAHN CC[C@H]([NH2+]C1CC=CC1)c1ccccc1[O-] ZINC000132599619 171515590 /nfs/dbraw/zinc/51/55/90/171515590.db2.gz BQVGBHCTXKFYNL-ZDUSSCGKSA-N 0 3 217.312 3.152 50 10 BGCAHN CC[C@@H]([NH2+]C1CC=CC1)c1ccccc1[O-] ZINC000132599799 388363813 /nfs/dbraw/zinc/36/38/13/388363813.db2.gz BQVGBHCTXKFYNL-CYBMUJFWSA-N 0 3 217.312 3.152 50 10 BGCAHN