smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c2ccccc2c2cc3ccccc3c[n+]21 ZINC000000006766 180626812 /nfs/dbraw/zinc/62/68/12/180626812.db2.gz IVVMEQZJXLAUEH-UHFFFAOYSA-N 1 0 233.294 3.070 1 5 BGBFRO CCC[n+]1cccc2ccc3cccnc3c21 ZINC000000307870 188272770 /nfs/dbraw/zinc/27/27/70/188272770.db2.gz ZWWPGCVBBFZJCL-UHFFFAOYSA-N 1 0 223.299 3.086 1 5 BGBFRO C[N+]12CCN(c3ccccc31)c1ccccc12 ZINC000001639079 132314132 /nfs/dbraw/zinc/31/41/32/132314132.db2.gz NVDZRMUGYMZZLR-UHFFFAOYSA-N 1 0 223.299 3.421 1 5 BGBFRO C[N+](C)(Cc1ccccc1)c1ccccc1O ZINC000003197928 717095062 /nfs/dbraw/zinc/09/50/62/717095062.db2.gz NRULYYRPFLUETO-UHFFFAOYSA-O 1 0 228.315 3.159 1 5 BGBFRO CC[N+]1(CC)C[C@@H]2CC[C@](C)(C1)C2(C)C ZINC000003644942 717097043 /nfs/dbraw/zinc/09/70/43/717097043.db2.gz AJYXEKAMHHRQSR-GXTWGEPZSA-N 1 0 210.385 3.299 1 5 BGBFRO CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OCC[N+](C)(C)C ZINC000013138948 188279250 /nfs/dbraw/zinc/27/92/50/188279250.db2.gz XLHNIVJJGBTURC-KKUMJFAQSA-N 1 0 242.427 3.170 1 5 BGBFRO CC(C)[C@H]1CC[C@H](C)C[C@@H]1OCC[N+](C)(C)C ZINC000013138951 717107124 /nfs/dbraw/zinc/10/71/24/717107124.db2.gz XLHNIVJJGBTURC-ZNMIVQPWSA-N 1 0 242.427 3.170 1 5 BGBFRO C[N+](C)(Cc1ccccc1)c1ccc(O)cc1 ZINC000013586877 717108555 /nfs/dbraw/zinc/10/85/55/717108555.db2.gz UFNPZGQWCLOCGU-UHFFFAOYSA-O 1 0 228.315 3.159 1 5 BGBFRO COc1ccccc1[N+](C)(C)Cc1ccccc1 ZINC000013586878 175356501 /nfs/dbraw/zinc/35/65/01/175356501.db2.gz LYWUANBXPUDPDN-UHFFFAOYSA-N 1 0 242.342 3.462 1 5 BGBFRO COc1cccc([N+](C)(C)Cc2ccccc2)c1 ZINC000013586879 175297434 /nfs/dbraw/zinc/29/74/34/175297434.db2.gz FSXWRQHOTDJPJE-UHFFFAOYSA-N 1 0 242.342 3.462 1 5 BGBFRO C[N+](C)(Cc1ccccc1)Cc1cccc(O)c1 ZINC000013586886 717108764 /nfs/dbraw/zinc/10/87/64/717108764.db2.gz MEQUBYPDGUNQLC-UHFFFAOYSA-O 1 0 242.342 3.169 1 5 BGBFRO C[N+]12CCC(CC1)[C@@H](c1cc3ccccc3o1)C2 ZINC000013740333 717109623 /nfs/dbraw/zinc/10/96/23/717109623.db2.gz PLVZRMUCFCYUKW-TVIZTDCDSA-N 1 0 242.342 3.387 1 5 BGBFRO C[N+]12CCC(CC1)[C@H](c1cc3ccccc3o1)C2 ZINC000013740334 188280299 /nfs/dbraw/zinc/28/02/99/188280299.db2.gz PLVZRMUCFCYUKW-KDJCLPLCSA-N 1 0 242.342 3.387 1 5 BGBFRO CCCCCCSC(=O)OCC[N+](C)(C)C ZINC000013765278 717109293 /nfs/dbraw/zinc/10/92/93/717109293.db2.gz MYPUMOKORCCVMS-UHFFFAOYSA-N 1 0 248.412 3.143 1 5 BGBFRO CC[N+](CC)(CC)Cc1ccc(Cl)nc1 ZINC000013798261 717109427 /nfs/dbraw/zinc/10/94/27/717109427.db2.gz FZELKGJTPOLOTL-UHFFFAOYSA-N 1 0 227.759 3.112 1 5 BGBFRO C[N+](C)(C)CC/C=C/c1ccc2ncccc2c1 ZINC000028711901 177487225 /nfs/dbraw/zinc/48/72/25/177487225.db2.gz BNLSFONARHBTIL-QPJJXVBHSA-N 1 0 241.358 3.344 1 5 BGBFRO C[n+]1ccc2c3c(ccc2c1)[nH]c1ccc(O)cc13 ZINC000028761945 187764843 /nfs/dbraw/zinc/76/48/43/187764843.db2.gz IIQNPVDPUDRRPA-UHFFFAOYSA-O 1 0 249.293 3.004 1 5 BGBFRO C[n+]1ccc2ccc3[nH]c4ccc(O)cc4c3c2c1 ZINC000028761947 187765266 /nfs/dbraw/zinc/76/52/66/187765266.db2.gz CTMNEIGUDKOHMP-UHFFFAOYSA-O 1 0 249.293 3.004 1 5 BGBFRO C[N+](C)(C)C/C=C\Cc1ccc(Cl)cc1 ZINC000029206373 717116360 /nfs/dbraw/zinc/11/63/60/717116360.db2.gz KEMHEEPKYTTYDW-PLNGDYQASA-N 1 0 224.755 3.145 1 5 BGBFRO Cc1cc2c3c(cc[n+]2nc1C)[nH]c1ccccc13 ZINC000029232756 178294980 /nfs/dbraw/zinc/29/49/80/178294980.db2.gz VZSHLWISAPAYPE-UHFFFAOYSA-O 1 0 248.309 3.072 1 5 BGBFRO C[n+]1cccc2c3[nH]c4ccccc4c3ccc21 ZINC000029414224 188110092 /nfs/dbraw/zinc/11/00/92/188110092.db2.gz VIUDYUQWBMJPGO-UHFFFAOYSA-O 1 0 233.294 3.299 1 5 BGBFRO C[n+]1ccc2c3[nH]c4ccccc4c3ccc2c1 ZINC000029414227 188283817 /nfs/dbraw/zinc/28/38/17/188283817.db2.gz DIXWXVHGOCOJNX-UHFFFAOYSA-O 1 0 233.294 3.299 1 5 BGBFRO C[n+]1cccc2c3[nH]c4ccc(O)cc4c3ccc21 ZINC000029415169 187593123 /nfs/dbraw/zinc/59/31/23/187593123.db2.gz DLDFENSUQYNGIC-UHFFFAOYSA-O 1 0 249.293 3.004 1 5 BGBFRO Nc1ccc2[nH]c3c(c[nH+]c4ccccc34)c2c1 ZINC000035940351 187596033 /nfs/dbraw/zinc/59/60/33/187596033.db2.gz ULVCBKQVYVXBHC-UHFFFAOYSA-N 1 0 233.274 3.452 1 5 BGBFRO C[N+]1(C)CCC[C@@H]1c1ccc2ncccc2c1 ZINC000036079898 717125304 /nfs/dbraw/zinc/12/53/04/717125304.db2.gz GOWMMUUYVIENAX-OAHLLOKOSA-N 1 0 227.331 3.146 1 5 BGBFRO C[N+]1(C)CCC[C@H]1c1ccc2ncccc2c1 ZINC000036079899 717125260 /nfs/dbraw/zinc/12/52/60/717125260.db2.gz GOWMMUUYVIENAX-HNNXBMFYSA-N 1 0 227.331 3.146 1 5 BGBFRO Cn1c2ccccc2c2c1cc1ccccc1[n+]2C ZINC000040949812 180626156 /nfs/dbraw/zinc/62/61/56/180626156.db2.gz WERLHXRWIFTGTD-UHFFFAOYSA-N 1 0 247.321 3.309 1 5 BGBFRO CC(C)(C[N+]1(C)CCCCC1)N(Cl)Cl ZINC000042920337 717127902 /nfs/dbraw/zinc/12/79/02/717127902.db2.gz ULHFSHDAGQXGSH-UHFFFAOYSA-N 1 0 240.198 3.005 1 5 BGBFRO CN(C)c1cc(N)c2ccc3ccccc3c2[nH+]1 ZINC000042920478 172545112 /nfs/dbraw/zinc/54/51/12/172545112.db2.gz BHZMTYBQGBYIKQ-UHFFFAOYSA-N 1 0 237.306 3.036 1 5 BGBFRO c1ccc(C[N+]2(Cc3ccccc3)CC2)cc1 ZINC000115042435 717149611 /nfs/dbraw/zinc/14/96/11/717149611.db2.gz TYCJDNJDUCYCCH-UHFFFAOYSA-N 1 0 224.327 3.217 1 5 BGBFRO COc1ccc2c(c1)c[n+](C)c1ccc(C)cc21 ZINC000169349274 175218839 /nfs/dbraw/zinc/21/88/39/175218839.db2.gz CGAKKRYASFDINP-UHFFFAOYSA-N 1 0 238.310 3.135 1 5 BGBFRO CC[N+]1(CC)CCC(Nc2ccccc2)CC1 ZINC000653787488 717187873 /nfs/dbraw/zinc/18/78/73/717187873.db2.gz WQATWIADKOXWAB-UHFFFAOYSA-N 1 0 233.379 3.118 1 5 BGBFRO CC[N+]1(CC)C[C@H]2CC[C@@](C)(C1)C2(C)C ZINC000003644940 717097165 /nfs/dbraw/zinc/09/71/65/717097165.db2.gz AJYXEKAMHHRQSR-OCCSQVGLSA-N 1 0 210.385 3.299 3 5 BGBFRO