smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1)c1cccc(Cl)c1O ZINC000000967761 560180077 /nfs/dbraw/zinc/18/00/77/560180077.db2.gz GOCQZGNVXYJCIZ-UHFFFAOYSA-N 0 2 247.681 3.298 20 0 in-vitro BGADLN C[C@@H]1CCC[C@@H](Nc2ccc(C(=O)[O-])c[nH+]2)[C@@H]1C ZINC000019845001 176123968 /nfs/dbraw/zinc/12/39/68/176123968.db2.gz SPTVEECYZDTUBZ-CKYFFXLPSA-N 0 2 248.326 3.016 20 0 BGADLN C[C@@H]1CCC[C@H](Nc2ccc(C(=O)[O-])c[nH+]2)[C@@H]1C ZINC000019845003 176145286 /nfs/dbraw/zinc/14/52/86/176145286.db2.gz SPTVEECYZDTUBZ-FOGDFJRCSA-N 0 2 248.326 3.016 20 0 BGADLN CC[N@@H+](CCCCC(=O)[O-])c1ccccc1C ZINC000020474649 386793060 /nfs/dbraw/zinc/79/30/60/386793060.db2.gz BSTRYBWZSONKHC-UHFFFAOYSA-N 0 2 235.327 3.076 20 0 BGADLN CC[N@H+](CCCCC(=O)[O-])c1ccccc1C ZINC000020474649 386793050 /nfs/dbraw/zinc/79/30/50/386793050.db2.gz BSTRYBWZSONKHC-UHFFFAOYSA-N 0 2 235.327 3.076 20 0 BGADLN Cc1ccc2c(c1)CCC[N@@H+]2CCCCC(=O)[O-] ZINC000020474652 132250532 /nfs/dbraw/zinc/25/05/32/132250532.db2.gz UKYZPGMSPGTOIF-UHFFFAOYSA-N 0 2 247.338 3.003 20 0 BGADLN Cc1ccc2c(c1)CCC[N@H+]2CCCCC(=O)[O-] ZINC000020474652 132250530 /nfs/dbraw/zinc/25/05/30/132250530.db2.gz UKYZPGMSPGTOIF-UHFFFAOYSA-N 0 2 247.338 3.003 20 0 BGADLN O=C([O-])c1cc([NH2+]C[C@H]2CC=CCC2)ccc1F ZINC000037088367 358467359 /nfs/dbraw/zinc/46/73/59/358467359.db2.gz CITQFBSAZJFILN-JTQLQIEISA-N 0 2 249.285 3.292 20 0 BGADLN O=C([O-])c1cc([NH2+]C[C@@H]2CC=CCC2)ccc1F ZINC000037088368 358467728 /nfs/dbraw/zinc/46/77/28/358467728.db2.gz CITQFBSAZJFILN-SNVBAGLBSA-N 0 2 249.285 3.292 20 0 BGADLN O=C([O-])CCC[N@H+](c1ccccc1)C1CCCC1 ZINC000037595688 385231360 /nfs/dbraw/zinc/23/13/60/385231360.db2.gz KIWYZEUWCQJWJE-UHFFFAOYSA-N 0 2 247.338 3.300 20 0 BGADLN O=C([O-])CCC[N@@H+](c1ccccc1)C1CCCC1 ZINC000037595688 385231352 /nfs/dbraw/zinc/23/13/52/385231352.db2.gz KIWYZEUWCQJWJE-UHFFFAOYSA-N 0 2 247.338 3.300 20 0 BGADLN CC(C)C[N@@H+](CCCC(=O)[O-])c1ccccc1 ZINC000037654528 600317459 /nfs/dbraw/zinc/31/74/59/600317459.db2.gz HKJCTPWAHIANDJ-UHFFFAOYSA-N 0 2 235.327 3.014 20 0 BGADLN CC(C)C[N@H+](CCCC(=O)[O-])c1ccccc1 ZINC000037654528 600317455 /nfs/dbraw/zinc/31/74/55/600317455.db2.gz HKJCTPWAHIANDJ-UHFFFAOYSA-N 0 2 235.327 3.014 20 0 BGADLN CCC[C@@H]([NH2+]Cc1cn[nH]c1C)c1ccccc1 ZINC000037893431 384035510 /nfs/dbraw/zinc/03/55/10/384035510.db2.gz JQNCHXODVLGJET-OAHLLOKOSA-N 0 2 243.354 3.349 20 0 BGADLN O=c1nc(-c2ccc(-c3ccccc3)cc2)[nH]o1 ZINC000037926831 183306185 /nfs/dbraw/zinc/30/61/85/183306185.db2.gz ZQVMRARLIXVLMQ-UHFFFAOYSA-N 0 2 238.246 3.109 20 0 BGADLN CC[N@@H+](CCCCC(=O)[O-])c1cccc(C)c1 ZINC000040235271 386656905 /nfs/dbraw/zinc/65/69/05/386656905.db2.gz HQKSXGKMDBIPNX-UHFFFAOYSA-N 0 2 235.327 3.076 20 0 BGADLN CC[N@H+](CCCCC(=O)[O-])c1cccc(C)c1 ZINC000040235271 386656892 /nfs/dbraw/zinc/65/68/92/386656892.db2.gz HQKSXGKMDBIPNX-UHFFFAOYSA-N 0 2 235.327 3.076 20 0 BGADLN Cc1csc([C@@H](C#N)C(=O)C[C@@H](C)C2CC2)n1 ZINC000049135173 641710891 /nfs/dbraw/zinc/71/08/91/641710891.db2.gz CVOBSTREHHFOCZ-KCJUWKMLSA-N 0 2 248.351 3.064 20 0 BGADLN Cc1csc([C@H](C#N)C(=O)C[C@@H](C)C2CC2)n1 ZINC000049135174 641711141 /nfs/dbraw/zinc/71/11/41/641711141.db2.gz CVOBSTREHHFOCZ-LDYMZIIASA-N 0 2 248.351 3.064 20 0 BGADLN Cc1csc([C@@H](C#N)C(=O)C[C@H](C)C2CC2)n1 ZINC000049135175 641710044 /nfs/dbraw/zinc/71/00/44/641710044.db2.gz CVOBSTREHHFOCZ-KWQFWETISA-N 0 2 248.351 3.064 20 0 BGADLN Cc1csc([C@H](C#N)C(=O)C[C@H](C)C2CC2)n1 ZINC000049135176 641710388 /nfs/dbraw/zinc/71/03/88/641710388.db2.gz CVOBSTREHHFOCZ-GZMMTYOYSA-N 0 2 248.351 3.064 20 0 BGADLN CC(C)C(=O)/C(C#N)=C\c1ccc(O)c(Cl)c1 ZINC000049391282 636080804 /nfs/dbraw/zinc/08/08/04/636080804.db2.gz NQYHTJJLAZAWNJ-YHYXMXQVSA-N 0 2 249.697 3.178 20 0 BGADLN CC[N@@H+](CCCCC(=O)[O-])c1ccc(C)cc1 ZINC000049987470 643575056 /nfs/dbraw/zinc/57/50/56/643575056.db2.gz NJTNWRUPQOGDEA-UHFFFAOYSA-N 0 2 235.327 3.076 20 0 BGADLN CC[N@H+](CCCCC(=O)[O-])c1ccc(C)cc1 ZINC000049987470 643575052 /nfs/dbraw/zinc/57/50/52/643575052.db2.gz NJTNWRUPQOGDEA-UHFFFAOYSA-N 0 2 235.327 3.076 20 0 BGADLN CCCC(=O)Nc1ccc(F)cc1Cl ZINC000066279676 388732129 /nfs/dbraw/zinc/73/21/29/388732129.db2.gz KKEFIRWQNPKJGT-UHFFFAOYSA-N 0 2 215.655 3.218 20 0 BGADLN Cc1csc([C@@H](C#N)C(=O)C2(C)CCCC2)n1 ZINC000069579539 642880047 /nfs/dbraw/zinc/88/00/47/642880047.db2.gz KSKBVCDPMPLRQT-JTQLQIEISA-N 0 2 248.351 3.208 20 0 BGADLN Cc1csc(C(C#N)C(=O)C2(C)CCCC2)n1 ZINC000069579539 642880044 /nfs/dbraw/zinc/88/00/44/642880044.db2.gz KSKBVCDPMPLRQT-JTQLQIEISA-N 0 2 248.351 3.208 20 0 BGADLN Cc1csc([C@H](C#N)C(=O)C2(C)CCCC2)n1 ZINC000069579542 642879551 /nfs/dbraw/zinc/87/95/51/642879551.db2.gz KSKBVCDPMPLRQT-SNVBAGLBSA-N 0 2 248.351 3.208 20 0 BGADLN Cc1csc(C(C#N)C(=O)C2(C)CCCC2)n1 ZINC000069579542 642879541 /nfs/dbraw/zinc/87/95/41/642879541.db2.gz KSKBVCDPMPLRQT-SNVBAGLBSA-N 0 2 248.351 3.208 20 0 BGADLN CCOc1ncccc1NC(=O)/C=C/C(C)(C)C ZINC000074467350 384290530 /nfs/dbraw/zinc/29/05/30/384290530.db2.gz LYZGWPYNSMSUEP-CMDGGOBGSA-N 0 2 248.326 3.021 20 0 BGADLN COC(=O)CCCc1ccc(Cl)c(Cl)c1 ZINC000074468757 384290730 /nfs/dbraw/zinc/29/07/30/384290730.db2.gz LZOFSZPLOMWNCR-UHFFFAOYSA-N 0 2 247.121 3.489 20 0 BGADLN CC[N@@H+](CCCCCC(=O)[O-])c1ccccc1 ZINC000083679398 368802988 /nfs/dbraw/zinc/80/29/88/368802988.db2.gz KDTUFOGLVVSIOT-UHFFFAOYSA-N 0 2 235.327 3.158 20 0 BGADLN CC[N@H+](CCCCCC(=O)[O-])c1ccccc1 ZINC000083679398 368802983 /nfs/dbraw/zinc/80/29/83/368802983.db2.gz KDTUFOGLVVSIOT-UHFFFAOYSA-N 0 2 235.327 3.158 20 0 BGADLN O=C([O-])CCC[N@@H+](CC1CCC1)c1ccccc1 ZINC000088133792 601610798 /nfs/dbraw/zinc/61/07/98/601610798.db2.gz PAVBERUATHRECO-UHFFFAOYSA-N 0 2 247.338 3.158 20 0 BGADLN O=C([O-])CCC[N@H+](CC1CCC1)c1ccccc1 ZINC000088133792 601610797 /nfs/dbraw/zinc/61/07/97/601610797.db2.gz PAVBERUATHRECO-UHFFFAOYSA-N 0 2 247.338 3.158 20 0 BGADLN CC[N@@H+](CC1(CC(=O)[O-])CC1)c1cccc(C)c1 ZINC000088255986 368908688 /nfs/dbraw/zinc/90/86/88/368908688.db2.gz ONTVJHAWIXALBL-UHFFFAOYSA-N 0 2 247.338 3.076 20 0 BGADLN CC[N@H+](CC1(CC(=O)[O-])CC1)c1cccc(C)c1 ZINC000088255986 368908686 /nfs/dbraw/zinc/90/86/86/368908686.db2.gz ONTVJHAWIXALBL-UHFFFAOYSA-N 0 2 247.338 3.076 20 0 BGADLN O=C([O-])CCCC[N@H+]1CCCCc2ccccc21 ZINC000088334030 359947334 /nfs/dbraw/zinc/94/73/34/359947334.db2.gz SPYDGFYYVGPLRL-UHFFFAOYSA-N 0 2 247.338 3.084 20 0 BGADLN O=C([O-])CCCC[N@@H+]1CCCCc2ccccc21 ZINC000088334030 359947329 /nfs/dbraw/zinc/94/73/29/359947329.db2.gz SPYDGFYYVGPLRL-UHFFFAOYSA-N 0 2 247.338 3.084 20 0 BGADLN CCC1=NN(c2ccc(Cl)cc2)C(=O)[C@@H]1C ZINC000104148681 410926584 /nfs/dbraw/zinc/92/65/84/410926584.db2.gz PPGKFIOADOVCQP-MRVPVSSYSA-N 0 2 236.702 3.089 20 0 BGADLN CCC1=NN(c2ccc(Cl)cc2)C(=O)[C@H]1C ZINC000104148685 410927089 /nfs/dbraw/zinc/92/70/89/410927089.db2.gz PPGKFIOADOVCQP-QMMMGPOBSA-N 0 2 236.702 3.089 20 0 BGADLN CCC1=NN(c2cccc(Cl)c2)C(=O)[C@@H]1C ZINC000104149317 410927060 /nfs/dbraw/zinc/92/70/60/410927060.db2.gz ZBGVYMMWAVSRTP-MRVPVSSYSA-N 0 2 236.702 3.089 20 0 BGADLN CCC1=NN(c2cccc(Cl)c2)C(=O)[C@H]1C ZINC000104149322 410925357 /nfs/dbraw/zinc/92/53/57/410925357.db2.gz ZBGVYMMWAVSRTP-QMMMGPOBSA-N 0 2 236.702 3.089 20 0 BGADLN CCC1=NN(c2cc(C)ccc2C)C(=O)[C@@H]1C ZINC000104159149 410926921 /nfs/dbraw/zinc/92/69/21/410926921.db2.gz LOUBWFCGOLZKTJ-LLVKDONJSA-N 0 2 230.311 3.052 20 0 BGADLN CCC1=NN(c2cc(C)ccc2C)C(=O)[C@H]1C ZINC000104159152 410925763 /nfs/dbraw/zinc/92/57/63/410925763.db2.gz LOUBWFCGOLZKTJ-NSHDSACASA-N 0 2 230.311 3.052 20 0 BGADLN CCC1=NN(c2cc(C)cc(C)c2)C(=O)[C@@H]1C ZINC000104159155 410926682 /nfs/dbraw/zinc/92/66/82/410926682.db2.gz HAZBPARLCHFACL-LLVKDONJSA-N 0 2 230.311 3.052 20 0 BGADLN CCC1=NN(c2cc(C)cc(C)c2)C(=O)[C@H]1C ZINC000104159159 410926620 /nfs/dbraw/zinc/92/66/20/410926620.db2.gz HAZBPARLCHFACL-NSHDSACASA-N 0 2 230.311 3.052 20 0 BGADLN CCCC1=NN(C2CCCCCC2)C(=O)C1 ZINC000104313607 410931606 /nfs/dbraw/zinc/93/16/06/410931606.db2.gz WSQLEGNOPKQMKQ-UHFFFAOYSA-N 0 2 222.332 3.098 20 0 BGADLN CCCC1=NN(CCCc2ccccc2)C(=O)C1 ZINC000110442834 411093337 /nfs/dbraw/zinc/09/33/37/411093337.db2.gz OXNOJNIMAVKIKW-UHFFFAOYSA-N 0 2 244.338 3.008 20 0 BGADLN CCC1=NN(c2ccccc2Cl)C(=O)[C@@H]1C ZINC000110454769 411099547 /nfs/dbraw/zinc/09/95/47/411099547.db2.gz DYBMYEMKILGEHF-MRVPVSSYSA-N 0 2 236.702 3.089 20 0 BGADLN CCC1=NN(c2ccccc2Cl)C(=O)[C@H]1C ZINC000110454773 411099611 /nfs/dbraw/zinc/09/96/11/411099611.db2.gz DYBMYEMKILGEHF-QMMMGPOBSA-N 0 2 236.702 3.089 20 0 BGADLN CCC1=NN(c2ccc(C)cc2C)C(=O)[C@@H]1C ZINC000110471049 411096884 /nfs/dbraw/zinc/09/68/84/411096884.db2.gz GYZKBGGUALGGAK-LLVKDONJSA-N 0 2 230.311 3.052 20 0 BGADLN CCC1=NN(c2ccc(C)cc2C)C(=O)[C@H]1C ZINC000110471050 411097475 /nfs/dbraw/zinc/09/74/75/411097475.db2.gz GYZKBGGUALGGAK-NSHDSACASA-N 0 2 230.311 3.052 20 0 BGADLN Cc1ccccc1[N@H+](CCCC(=O)[O-])C(C)C ZINC000120536735 179296589 /nfs/dbraw/zinc/29/65/89/179296589.db2.gz MJYNXYODEVZXAT-UHFFFAOYSA-N 0 2 235.327 3.075 20 0 BGADLN Cc1ccccc1[N@@H+](CCCC(=O)[O-])C(C)C ZINC000120536735 179296588 /nfs/dbraw/zinc/29/65/88/179296588.db2.gz MJYNXYODEVZXAT-UHFFFAOYSA-N 0 2 235.327 3.075 20 0 BGADLN CC(C)n1cccc1C(=O)N(C)CC(C)(C)C ZINC000122773386 167766792 /nfs/dbraw/zinc/76/67/92/167766792.db2.gz XWMUVJKYFJPMFB-UHFFFAOYSA-N 0 2 236.359 3.187 20 0 BGADLN CCCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000125120236 384699020 /nfs/dbraw/zinc/69/90/20/384699020.db2.gz FKXKTPWTMZTTGV-UHFFFAOYSA-N 0 2 248.109 3.438 20 0 BGADLN CC[C@@H]1CCc2ccccc2[N@H+]1CCCC(=O)[O-] ZINC000127110879 132231124 /nfs/dbraw/zinc/23/11/24/132231124.db2.gz IGZIFMUITSFJKF-CYBMUJFWSA-N 0 2 247.338 3.083 20 0 BGADLN CC[C@@H]1CCc2ccccc2[N@@H+]1CCCC(=O)[O-] ZINC000127110879 132231122 /nfs/dbraw/zinc/23/11/22/132231122.db2.gz IGZIFMUITSFJKF-CYBMUJFWSA-N 0 2 247.338 3.083 20 0 BGADLN CC[C@H]1CCc2ccccc2[N@H+]1CCCC(=O)[O-] ZINC000127111091 132231348 /nfs/dbraw/zinc/23/13/48/132231348.db2.gz IGZIFMUITSFJKF-ZDUSSCGKSA-N 0 2 247.338 3.083 20 0 BGADLN CC[C@H]1CCc2ccccc2[N@@H+]1CCCC(=O)[O-] ZINC000127111091 132231347 /nfs/dbraw/zinc/23/13/47/132231347.db2.gz IGZIFMUITSFJKF-ZDUSSCGKSA-N 0 2 247.338 3.083 20 0 BGADLN CCC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000130112726 358609589 /nfs/dbraw/zinc/60/95/89/358609589.db2.gz OJZYHGOGHPKVTI-UHFFFAOYSA-N 0 2 234.082 3.048 20 0 BGADLN CCC(=O)Nc1cc(Cl)cc(Cl)c1O ZINC000143256635 384565944 /nfs/dbraw/zinc/56/59/44/384565944.db2.gz XNWBWWWPEDDHEM-UHFFFAOYSA-N 0 2 234.082 3.048 20 0 BGADLN CC[N@H+](Cc1cn[nH]c1C)Cc1ccccc1C ZINC000153746752 346306932 /nfs/dbraw/zinc/30/69/32/346306932.db2.gz SNWFWOGMSZVLEZ-UHFFFAOYSA-N 0 2 243.354 3.049 20 0 BGADLN Cc1ccc([N@H+](CCCC(=O)[O-])C(C)C)cc1 ZINC000155727117 600317701 /nfs/dbraw/zinc/31/77/01/600317701.db2.gz NWOVZVBBSCHBFN-UHFFFAOYSA-N 0 2 235.327 3.075 20 0 BGADLN Cc1ccc([N@@H+](CCCC(=O)[O-])C(C)C)cc1 ZINC000155727117 600317698 /nfs/dbraw/zinc/31/76/98/600317698.db2.gz NWOVZVBBSCHBFN-UHFFFAOYSA-N 0 2 235.327 3.075 20 0 BGADLN CC(C)c1cc(C(=O)OCc2ccccc2)no1 ZINC000179197280 167570068 /nfs/dbraw/zinc/57/00/68/167570068.db2.gz WADHWHFHLPZIDO-UHFFFAOYSA-N 0 2 245.278 3.155 20 0 BGADLN CC(C)n1cccc1C(=O)N(C)C1CCCC1 ZINC000179288466 167765978 /nfs/dbraw/zinc/76/59/78/167765978.db2.gz XITLXYUBQBQEQP-UHFFFAOYSA-N 0 2 234.343 3.084 20 0 BGADLN Cc1ccc([N@H+](CCCCC(=O)[O-])C(C)C)cc1 ZINC000181552766 633919798 /nfs/dbraw/zinc/91/97/98/633919798.db2.gz DDQOPOMFIJSLSJ-UHFFFAOYSA-N 0 2 249.354 3.465 20 0 BGADLN Cc1ccc([N@@H+](CCCCC(=O)[O-])C(C)C)cc1 ZINC000181552766 633919794 /nfs/dbraw/zinc/91/97/94/633919794.db2.gz DDQOPOMFIJSLSJ-UHFFFAOYSA-N 0 2 249.354 3.465 20 0 BGADLN O=C([O-])CCCC[N@@H+](CC1CC1)c1ccccc1 ZINC000181571797 385584194 /nfs/dbraw/zinc/58/41/94/385584194.db2.gz FDBWUOMKNSZREN-UHFFFAOYSA-N 0 2 247.338 3.158 20 0 BGADLN O=C([O-])CCCC[N@H+](CC1CC1)c1ccccc1 ZINC000181571797 385584192 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