smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[NH+](c1ccc(O)c2ccccc21)C(C)C ZINC000001589002 259301240 /nfs/dbraw/zinc/30/12/40/259301240.db2.gz VUFSEYPWJZQJGX-UHFFFAOYSA-N 1 1 243.350 4.169 40 0 BIABMO CCCCC[N@@H+](CCCC)Cc1ccccc1 ZINC000001631377 168689023 /nfs/dbraw/zinc/68/90/23/168689023.db2.gz HCVAJNPFOLKUHG-UHFFFAOYSA-N 1 1 233.399 4.479 40 0 BIABMO C[N@H+]1CCCC(c2ccccc2)=C1c1ccccc1 ZINC000001667031 383917871 /nfs/dbraw/zinc/91/78/71/383917871.db2.gz DTDLEZNRCYAQOB-UHFFFAOYSA-N 1 1 249.357 4.281 40 0 BIABMO C[N@@H+](CCC1CCCCC1)Cc1ccccc1 ZINC000001672196 342708132 /nfs/dbraw/zinc/70/81/32/342708132.db2.gz ZEJJOTXFCWMIPX-UHFFFAOYSA-N 1 1 231.383 4.089 40 0 BIABMO Cc1cc(C)c(SC[NH+]2CCCCC2)c(C)c1 ZINC000001688805 383923356 /nfs/dbraw/zinc/92/33/56/383923356.db2.gz KFKSYDSVYUWMHK-UHFFFAOYSA-N 1 1 249.423 4.147 40 0 BIABMO C/C=C1\CCCC[N@@H+](Cc2ccccc2)CCC1 ZINC000001720363 342711233 /nfs/dbraw/zinc/71/12/33/342711233.db2.gz WPKSKDIAJLAAMQ-APQPDGGLSA-N 1 1 243.394 4.399 40 0 BIABMO C/C=C1/CCCC[N@@H+](Cc2ccccc2)CCC1 ZINC000001720364 188100317 /nfs/dbraw/zinc/10/03/17/188100317.db2.gz WPKSKDIAJLAAMQ-CFZMTHNTSA-N 1 1 243.394 4.399 40 0 BIABMO CC[C@H](C)N(C)c1ccc([N@@H+](C)[C@@H](C)CC)cc1 ZINC000004715057 171309762 /nfs/dbraw/zinc/30/97/62/171309762.db2.gz BJLNXEQCTFMBTH-KBPBESRZSA-N 1 1 248.414 4.156 40 0 BIABMO CC[C@H](C)N(C)c1ccc([N@H+](C)[C@@H](C)CC)cc1 ZINC000004715057 171309760 /nfs/dbraw/zinc/30/97/60/171309760.db2.gz BJLNXEQCTFMBTH-KBPBESRZSA-N 1 1 248.414 4.156 40 0 BIABMO CCCCC(CCCC)c1cc[nH+]c(N)c1 ZINC000004716454 346607643 /nfs/dbraw/zinc/60/76/43/346607643.db2.gz CZBMURBNJQQQDC-UHFFFAOYSA-N 1 1 220.360 4.128 40 0 BIABMO c1ccc(C2=[NH+][C@H](c3ccccc3)CC2)cc1 ZINC000004962269 183389032 /nfs/dbraw/zinc/38/90/32/183389032.db2.gz PKUTWPCFQQEADZ-HNNXBMFYSA-N 1 1 221.303 4.011 40 0 BIABMO Cc1ccccc1Nc1cc[nH+]c2ccccc12 ZINC000013727176 179308480 /nfs/dbraw/zinc/30/84/80/179308480.db2.gz GPNKVYNFZYRYAX-UHFFFAOYSA-N 1 1 234.302 4.287 40 0 BIABMO c1ccc(C2=[NH+][C@@H](c3ccccc3)CC2)cc1 ZINC000016932112 183389288 /nfs/dbraw/zinc/38/92/88/183389288.db2.gz PKUTWPCFQQEADZ-OAHLLOKOSA-N 1 1 221.303 4.011 40 0 BIABMO c1cc([C@H]2CCC[N@@H+]2Cc2ccccc2)cs1 ZINC000046088116 183399326 /nfs/dbraw/zinc/39/93/26/183399326.db2.gz ZBSPDJYGNYFPGE-OAHLLOKOSA-N 1 1 243.375 4.085 40 0 BIABMO c1cc([C@@H]2CCC[N@@H+]2Cc2ccccc2)cs1 ZINC000046088118 183398138 /nfs/dbraw/zinc/39/81/38/183398138.db2.gz ZBSPDJYGNYFPGE-HNNXBMFYSA-N 1 1 243.375 4.085 40 0 BIABMO c1csc([C@H]2CCC[N@@H+]2Cc2ccccc2)c1 ZINC000061780965 323090861 /nfs/dbraw/zinc/09/08/61/323090861.db2.gz IDPGHBMSPZYCNK-CQSZACIVSA-N 1 1 243.375 4.085 40 0 BIABMO Cc1ccc(-c2nc3cc(C)cc(C)c3[nH]2)cc1 ZINC000070462750 178337456 /nfs/dbraw/zinc/33/74/56/178337456.db2.gz GVQYNYHYZXAXRJ-UHFFFAOYSA-N 1 1 236.318 4.155 40 0 BIABMO CCCC[N@H+]1CCCC[C@@H]1c1ccccc1OC ZINC000072221483 385106493 /nfs/dbraw/zinc/10/64/93/385106493.db2.gz PEYMSWGWPMFSPP-OAHLLOKOSA-N 1 1 247.382 4.022 40 0 BIABMO CCCC[N@H+]1CCCC[C@H]1c1ccccc1OC ZINC000072221484 385108033 /nfs/dbraw/zinc/10/80/33/385108033.db2.gz PEYMSWGWPMFSPP-HNNXBMFYSA-N 1 1 247.382 4.022 40 0 BIABMO CCCC[N@H+]1CCCC[C@@H]1c1ccc(OC)cc1 ZINC000072221519 385106845 /nfs/dbraw/zinc/10/68/45/385106845.db2.gz YJVUIRBDIXKXLL-MRXNPFEDSA-N 1 1 247.382 4.022 40 0 BIABMO CCCC[N@H+]1CCCC[C@H]1c1ccc(OC)cc1 ZINC000072221520 385108187 /nfs/dbraw/zinc/10/81/87/385108187.db2.gz YJVUIRBDIXKXLL-INIZCTEOSA-N 1 1 247.382 4.022 40 0 BIABMO c1coc([C@H]2CCCC[N@@H+]2Cc2ccccc2)c1 ZINC000072221567 344514895 /nfs/dbraw/zinc/51/48/95/344514895.db2.gz IOYNNNOSETYQLH-OAHLLOKOSA-N 1 1 241.334 4.007 40 0 BIABMO c1coc([C@@H]2CCCC[N@@H+]2Cc2ccccc2)c1 ZINC000072221568 344514818 /nfs/dbraw/zinc/51/48/18/344514818.db2.gz IOYNNNOSETYQLH-HNNXBMFYSA-N 1 1 241.334 4.007 40 0 BIABMO c1cc([C@H]2CCCC[N@@H+]2Cc2ccccc2)co1 ZINC000072221622 259320229 /nfs/dbraw/zinc/32/02/29/259320229.db2.gz VTLBGUCBZSHKNY-MRXNPFEDSA-N 1 1 241.334 4.007 40 0 BIABMO c1cc([C@@H]2CCCC[N@@H+]2Cc2ccccc2)co1 ZINC000072221623 259320390 /nfs/dbraw/zinc/32/03/90/259320390.db2.gz VTLBGUCBZSHKNY-INIZCTEOSA-N 1 1 241.334 4.007 40 0 BIABMO c1csc([C@@H]2CCC[N@@H+]2Cc2ccccc2)c1 ZINC000072221642 259320171 /nfs/dbraw/zinc/32/01/71/259320171.db2.gz IDPGHBMSPZYCNK-AWEZNQCLSA-N 1 1 243.375 4.085 40 0 BIABMO CCCC[N@H+]1CCCC[C@@H]1c1cccs1 ZINC000072221658 385106649 /nfs/dbraw/zinc/10/66/49/385106649.db2.gz WYACNTGGCJTKBT-GFCCVEGCSA-N 1 1 223.385 4.075 40 0 BIABMO CCCC[N@H+]1CCCC[C@H]1c1cccs1 ZINC000072221659 385107770 /nfs/dbraw/zinc/10/77/70/385107770.db2.gz WYACNTGGCJTKBT-LBPRGKRZSA-N 1 1 223.385 4.075 40 0 BIABMO CCCC[N@H+]1CCCC[C@@H]1c1ccsc1 ZINC000072221698 259320092 /nfs/dbraw/zinc/32/00/92/259320092.db2.gz PTDZVVIUYKMVGV-CYBMUJFWSA-N 1 1 223.385 4.075 40 0 BIABMO CCCC[N@H+]1CCCC[C@H]1c1ccsc1 ZINC000072221699 259319970 /nfs/dbraw/zinc/31/99/70/259319970.db2.gz PTDZVVIUYKMVGV-ZDUSSCGKSA-N 1 1 223.385 4.075 40 0 BIABMO CCCC[N@H+]1CCC[C@@H]1c1ccc2[nH]ccc2c1 ZINC000072221737 259319934 /nfs/dbraw/zinc/31/99/34/259319934.db2.gz YQAKHGLJLHMBDQ-MRXNPFEDSA-N 1 1 242.366 4.105 40 0 BIABMO CCCC[N@H+]1CCC[C@H]1c1ccc2[nH]ccc2c1 ZINC000072221738 259320164 /nfs/dbraw/zinc/32/01/64/259320164.db2.gz YQAKHGLJLHMBDQ-INIZCTEOSA-N 1 1 242.366 4.105 40 0 BIABMO CCC[N@H+]1CCCC[C@@H]1c1ccc2[nH]ccc2c1 ZINC000072221750 385111322 /nfs/dbraw/zinc/11/13/22/385111322.db2.gz RSEOKTINZOIUGR-MRXNPFEDSA-N 1 1 242.366 4.105 40 0 BIABMO CCC[N@H+]1CCCC[C@H]1c1ccc2[nH]ccc2c1 ZINC000072221751 385110513 /nfs/dbraw/zinc/11/05/13/385110513.db2.gz RSEOKTINZOIUGR-INIZCTEOSA-N 1 1 242.366 4.105 40 0 BIABMO CC(C)[N@H+]1CCCC[C@@H]1c1ccc2[nH]ccc2c1 ZINC000072221752 385110276 /nfs/dbraw/zinc/11/02/76/385110276.db2.gz FFOJICNBMZFVQU-MRXNPFEDSA-N 1 1 242.366 4.103 40 0 BIABMO CC(C)[N@H+]1CCCC[C@H]1c1ccc2[nH]ccc2c1 ZINC000072221753 385110681 /nfs/dbraw/zinc/11/06/81/385110681.db2.gz FFOJICNBMZFVQU-INIZCTEOSA-N 1 1 242.366 4.103 40 0 BIABMO CC(C)C[N@H+]1CCCC[C@@H]1c1ccc(F)cc1 ZINC000072221850 259320006 /nfs/dbraw/zinc/32/00/06/259320006.db2.gz ADLZENUUNMHKFE-OAHLLOKOSA-N 1 1 235.346 4.009 40 0 BIABMO CC(C)C[N@H+]1CCCC[C@H]1c1ccc(F)cc1 ZINC000072221851 259319955 /nfs/dbraw/zinc/31/99/55/259319955.db2.gz ADLZENUUNMHKFE-HNNXBMFYSA-N 1 1 235.346 4.009 40 0 BIABMO CCCC[N@H+]1CCCC[C@@H]1c1ccc(F)cc1 ZINC000072221852 259320067 /nfs/dbraw/zinc/32/00/67/259320067.db2.gz ROUGWSQAKLPEIC-OAHLLOKOSA-N 1 1 235.346 4.153 40 0 BIABMO CCCC[N@H+]1CCCC[C@H]1c1ccc(F)cc1 ZINC000072221853 259319953 /nfs/dbraw/zinc/31/99/53/259319953.db2.gz ROUGWSQAKLPEIC-HNNXBMFYSA-N 1 1 235.346 4.153 40 0 BIABMO CC[C@@H](C)[N@H+](C)c1ccc(N(C)[C@@H](C)CC)cc1 ZINC000104379647 171310249 /nfs/dbraw/zinc/31/02/49/171310249.db2.gz BJLNXEQCTFMBTH-OKILXGFUSA-N 1 1 248.414 4.156 40 0 BIABMO CC[C@@H](C)[N@@H+](C)c1ccc(N(C)[C@@H](C)CC)cc1 ZINC000104379647 171310247 /nfs/dbraw/zinc/31/02/47/171310247.db2.gz BJLNXEQCTFMBTH-OKILXGFUSA-N 1 1 248.414 4.156 40 0 BIABMO CC[C@@H](C)N(C)c1ccc([N@@H+](C)[C@@H](C)CC)cc1 ZINC000104379647 171310244 /nfs/dbraw/zinc/31/02/44/171310244.db2.gz BJLNXEQCTFMBTH-OKILXGFUSA-N 1 1 248.414 4.156 40 0 BIABMO CC[C@@H](C)N(C)c1ccc([N@H+](C)[C@@H](C)CC)cc1 ZINC000104379647 171310243 /nfs/dbraw/zinc/31/02/43/171310243.db2.gz BJLNXEQCTFMBTH-OKILXGFUSA-N 1 1 248.414 4.156 40 0 BIABMO CCCc1ccccc1Nc1cc(C)cc[nH+]1 ZINC000196745788 398264127 /nfs/dbraw/zinc/26/41/27/398264127.db2.gz GXBUSGKHWIDKFJ-UHFFFAOYSA-N 1 1 226.323 4.086 40 0 BIABMO CCCc1ccc(Nc2cc(C)cc[nH+]2)cc1 ZINC000196745825 398263787 /nfs/dbraw/zinc/26/37/87/398263787.db2.gz ZHNJALGDFQWEMJ-UHFFFAOYSA-N 1 1 226.323 4.086 40 0 BIABMO Cc1cc[nH+]c(Nc2cccc(Cl)c2C)c1 ZINC000199713270 388654774 /nfs/dbraw/zinc/65/47/74/388654774.db2.gz HGVLRPXEINJNTL-UHFFFAOYSA-N 1 1 232.714 4.095 40 0 BIABMO Cc1cc[nH+]c(Nc2ccc(C)c(Cl)c2)c1 ZINC000199713416 388654878 /nfs/dbraw/zinc/65/48/78/388654878.db2.gz CRJJNIFLOZLGFC-UHFFFAOYSA-N 1 1 232.714 4.095 40 0 BIABMO Cc1cc[nH+]c(Nc2ccc(Cl)cc2C)c1 ZINC000199716058 388654965 /nfs/dbraw/zinc/65/49/65/388654965.db2.gz BLPFQJUUWPBTBR-UHFFFAOYSA-N 1 1 232.714 4.095 40 0 BIABMO Cc1cc[nH+]c(Nc2ccc(C(C)C)cc2)c1 ZINC000199716626 388654667 /nfs/dbraw/zinc/65/46/67/388654667.db2.gz SYIVKIAXMLUXRW-UHFFFAOYSA-N 1 1 226.323 4.257 40 0 BIABMO Cc1cc[nH+]c(Nc2cccc3c2CCCC3)c1 ZINC000199720293 388655066 /nfs/dbraw/zinc/65/50/66/388655066.db2.gz HRZKKHFRMMJPRE-UHFFFAOYSA-N 1 1 238.334 4.012 40 0 BIABMO Cc1cc[nH+]c(Nc2ccc(C(C)(C)C)cc2)c1 ZINC000199720503 388654663 /nfs/dbraw/zinc/65/46/63/388654663.db2.gz XHAURAVDNDOSEO-UHFFFAOYSA-N 1 1 240.350 4.431 40 0 BIABMO Cc1cc[nH+]c(Nc2cc(Cl)ccc2C)c1 ZINC000199720682 388655107 /nfs/dbraw/zinc/65/51/07/388655107.db2.gz WSNFCSZQGDSXHC-UHFFFAOYSA-N 1 1 232.714 4.095 40 0 BIABMO Cc1cc[nH+]c(Nc2ccccc2C(C)C)c1 ZINC000228966182 525703774 /nfs/dbraw/zinc/70/37/74/525703774.db2.gz BLOVTBXRWRECEH-UHFFFAOYSA-N 1 1 226.323 4.257 40 0 BIABMO Cc1cc[nH+]c(Nc2ccccc2C(C)(C)C)c1 ZINC000228966219 525704842 /nfs/dbraw/zinc/70/48/42/525704842.db2.gz GSMRMVDKONCOAX-UHFFFAOYSA-N 1 1 240.350 4.431 40 0 BIABMO CC[NH+]1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 ZINC000334139388 535438306 /nfs/dbraw/zinc/43/83/06/535438306.db2.gz QOZUCKRESJUVAW-NVNXTCNLSA-N 1 1 248.329 4.075 40 0 BIABMO CC[NH+]1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 ZINC000334139389 535438564 /nfs/dbraw/zinc/43/85/64/535438564.db2.gz QOZUCKRESJUVAW-OVCLIPMQSA-N 1 1 248.329 4.075 40 0 BIABMO