smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1c(Br)cc(CNCc2ccc(F)cc2)cc1Br ZINC000010475218 560769569 /nfs/dbraw/zinc/76/95/69/560769569.db2.gz BHGCTXPSSCGDNS-UHFFFAOYSA-N 0 1 417.116 5.039 20 0 HKADMN COc1ccc(CCN(C)Cc2csc(-c3ccc(Cl)cc3)n2)cc1OC ZINC000016338724 569031680 /nfs/dbraw/zinc/03/16/80/569031680.db2.gz QAYHEEYLLVSASV-UHFFFAOYSA-N 0 1 402.947 5.155 20 0 HKADMN COc1c(Br)cc(CNCc2ccccc2Cl)cc1Br ZINC000020927159 568460578 /nfs/dbraw/zinc/46/05/78/568460578.db2.gz MZDKUJONDINWMZ-UHFFFAOYSA-N 0 1 419.544 5.163 20 0 HKADMN CCCOc1c(Br)cc(Br)cc1CNCc1cccs1 ZINC000020929673 558423933 /nfs/dbraw/zinc/42/39/33/558423933.db2.gz DKBWJGDGUMAESJ-UHFFFAOYSA-N 0 1 419.182 5.352 20 0 HKADMN CCOc1cc(CNCc2cccnc2)ccc1OCc1c(Cl)cccc1Cl ZINC000040736887 520724532 /nfs/dbraw/zinc/72/45/32/520724532.db2.gz LPUZEJDOSJLBKK-UHFFFAOYSA-N 0 1 417.336 5.656 20 0 HKADMN CCOc1cc(CNCc2ccccn2)ccc1OCc1c(Cl)cccc1Cl ZINC000040737001 520725063 /nfs/dbraw/zinc/72/50/63/520725063.db2.gz KVRFXJWUHPNJSE-UHFFFAOYSA-N 0 1 417.336 5.656 20 0 HKADMN CCOc1cc(CNCc2cccnc2)ccc1OCc1c(F)cccc1Cl ZINC000040737341 520723931 /nfs/dbraw/zinc/72/39/31/520723931.db2.gz WCRDLXXEAJFHMG-UHFFFAOYSA-N 0 1 400.881 5.142 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2ccc4cc(Cl)ccc4n2)CC3)cs1 ZINC001164690826 719804858 /nfs/dbraw/zinc/80/48/58/719804858.db2.gz AJCNVGIWJAXFML-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2ncnc4ccc(C(C)C)cc42)CC3)cs1 ZINC001164691663 719813797 /nfs/dbraw/zinc/81/37/97/719813797.db2.gz JKTAKWFIVBCXNE-UHFFFAOYSA-N 0 1 421.614 5.153 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2cc(Cl)nc4sccc42)CC3)cs1 ZINC001164691889 719807286 /nfs/dbraw/zinc/80/72/86/719807286.db2.gz AAAWVADZPGZPEK-UHFFFAOYSA-N 0 1 419.019 5.350 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2nccc4cc(Cl)ccc42)CC3)cs1 ZINC001164691957 719807126 /nfs/dbraw/zinc/80/71/26/719807126.db2.gz BRQWHOXJBISRLX-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2ccc4c(Cl)cccc4n2)CC3)cs1 ZINC001164691985 719808667 /nfs/dbraw/zinc/80/86/67/719808667.db2.gz DODVSIKLTMMBPN-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2cc(-c4ccccc4)ccn2)CC3)cs1 ZINC001164692056 719806051 /nfs/dbraw/zinc/80/60/51/719806051.db2.gz FNNMHPUXLSRZDG-UHFFFAOYSA-N 0 1 404.583 5.149 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2cc(C)c4cccc(C)c4n2)CC3)cs1 ZINC001164692279 719804749 /nfs/dbraw/zinc/80/47/49/719804749.db2.gz MHUKCHZIBVQEEV-UHFFFAOYSA-N 0 1 406.599 5.252 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2ccc4ccc(Cl)cc4n2)CC3)cs1 ZINC001164692430 719810861 /nfs/dbraw/zinc/81/08/61/719810861.db2.gz GRYPQVKLDRKECB-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2nccc4c(Cl)cccc42)CC3)cs1 ZINC001164692441 719808006 /nfs/dbraw/zinc/80/80/06/719808006.db2.gz HFTQVQAKDPEZAM-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2ccc4cccc(Cl)c4n2)CC3)cs1 ZINC001164692518 719807469 /nfs/dbraw/zinc/80/74/69/719807469.db2.gz ISHZMOCUJYQGIJ-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2cc(Cl)nc4ccsc42)CC3)cs1 ZINC001164692599 719807102 /nfs/dbraw/zinc/80/71/02/719807102.db2.gz KPESYHJUWJMTGW-UHFFFAOYSA-N 0 1 419.019 5.350 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2nccc4ccc(Cl)cc42)CC3)cs1 ZINC001164694049 719807085 /nfs/dbraw/zinc/80/70/85/719807085.db2.gz UGKDGTUBXQHDQA-UHFFFAOYSA-N 0 1 412.990 5.288 20 0 HKADMN Cc1nc(CN2CCCC23CCN(c2nc4c(C)ccc(F)c4cc2C)CC3)cs1 ZINC001164694061 719811208 /nfs/dbraw/zinc/81/12/08/719811208.db2.gz ULEZLIPHOASYRN-UHFFFAOYSA-N 0 1 424.589 5.391 20 0 HKADMN CC(C)(c1ccnc(Cl)c1)N1CCC2(CCC(CC(=O)N3CC=CC3)CC2)CC1 ZINC001164778631 721328848 /nfs/dbraw/zinc/32/88/48/721328848.db2.gz XULDHOVNIZLKCK-UHFFFAOYSA-N 0 1 416.009 5.031 20 0 HKADMN CC(C)(c1ccnc(Cl)c1)N1CCC(F)(F)[C@]2(CCN(c3ccccc3)C2)C1 ZINC001164828676 720396523 /nfs/dbraw/zinc/39/65/23/720396523.db2.gz KIHKTMYOGUMLMH-NRFANRHFSA-N 0 1 405.920 5.208 20 0 HKADMN CC(C)(c1ccnc(Cl)c1)N1CCC(F)(F)[C@@]2(CCN(c3ccccc3)C2)C1 ZINC001164828680 720396948 /nfs/dbraw/zinc/39/69/48/720396948.db2.gz KIHKTMYOGUMLMH-OAQYLSRUSA-N 0 1 405.920 5.208 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc3c(Cl)ccc(Cl)c3n1)[C@H]2C ZINC001164856561 721017531 /nfs/dbraw/zinc/01/75/31/721017531.db2.gz AZPSCMLBWSAVRT-AWEZNQCLSA-N 0 1 418.372 5.160 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1ccc3c(Cl)ccc(Cl)c3n1)[C@@H]2C ZINC001164856572 721017371 /nfs/dbraw/zinc/01/73/71/721017371.db2.gz AZPSCMLBWSAVRT-CQSZACIVSA-N 0 1 418.372 5.160 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(-c3ccccc3)cc(Cl)n1)[C@H]2C ZINC001164857040 720960210 /nfs/dbraw/zinc/96/02/10/720960210.db2.gz GBOCNDGHPGDITF-KRWDZBQOSA-N 0 1 409.965 5.020 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(-c3ccccc3)cc(Cl)n1)[C@@H]2C ZINC001164857041 720961348 /nfs/dbraw/zinc/96/13/48/720961348.db2.gz GBOCNDGHPGDITF-QGZVFWFLSA-N 0 1 409.965 5.020 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1nc(Cl)ccc1-c1ccccc1)[C@H]2C ZINC001164859204 720957266 /nfs/dbraw/zinc/95/72/66/720957266.db2.gz LDIKXBZGNGVNKX-KRWDZBQOSA-N 0 1 409.965 5.020 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1nc(Cl)ccc1-c1ccccc1)[C@@H]2C ZINC001164859207 720957757 /nfs/dbraw/zinc/95/77/57/720957757.db2.gz LDIKXBZGNGVNKX-QGZVFWFLSA-N 0 1 409.965 5.020 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(Cl)nc3cc(Cl)ccc31)[C@H]2C ZINC001164859910 720948753 /nfs/dbraw/zinc/94/87/53/720948753.db2.gz OJFDFTMUJJMKGY-AWEZNQCLSA-N 0 1 418.372 5.160 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1cc(Cl)nc3cc(Cl)ccc31)[C@@H]2C ZINC001164859913 720949564 /nfs/dbraw/zinc/94/95/64/720949564.db2.gz OJFDFTMUJJMKGY-CQSZACIVSA-N 0 1 418.372 5.160 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1c(Cl)ccc3ccc(Cl)nc31)[C@H]2C ZINC001164861009 721017246 /nfs/dbraw/zinc/01/72/46/721017246.db2.gz MNOLWQHXDPLBJY-AWEZNQCLSA-N 0 1 418.372 5.160 20 0 HKADMN CC(C)N(C)Cc1cnc2n1CCN(c1c(Cl)ccc3ccc(Cl)nc31)[C@@H]2C ZINC001164861010 721017173 /nfs/dbraw/zinc/01/71/73/721017173.db2.gz MNOLWQHXDPLBJY-CQSZACIVSA-N 0 1 418.372 5.160 20 0 HKADMN CC(C)(c1ccnc(Cl)c1)N1CCC2(CC1)CC(=O)N(CC1CC1)c1ccccc12 ZINC001164975447 722161187 /nfs/dbraw/zinc/16/11/87/722161187.db2.gz SVZMTEFJSNZGSW-UHFFFAOYSA-N 0 1 423.988 5.151 20 0 HKADMN CC(C)(c1ccnc(Cl)c1)N1CCC2(CC1)C(=O)N(CC1CC1)[C@@H]2c1ccccc1 ZINC001165000819 722221800 /nfs/dbraw/zinc/22/18/00/722221800.db2.gz ZNJYFZCMZOMDCV-JOCHJYFZSA-N 0 1 423.988 5.046 20 0 HKADMN CC(C)(c1ccnc(Cl)c1)N1CCC2(CC1)C(=O)N(CC1CC1)[C@H]2c1ccccc1 ZINC001165000820 722221993 /nfs/dbraw/zinc/22/19/93/722221993.db2.gz ZNJYFZCMZOMDCV-QFIPXVFZSA-N 0 1 423.988 5.046 20 0 HKADMN Cc1cc(Cl)ncc1C(F)(F)N1CC(c2ncn3cc(-c4ccoc4)ccc23)C1 ZINC001165014236 721767119 /nfs/dbraw/zinc/76/71/19/721767119.db2.gz FRWZRNCUFVDZHU-UHFFFAOYSA-N 0 1 414.843 5.100 20 0 HKADMN Cc1ccc(Cl)nc1C(F)(F)N1CC(c2ncn3cc(-c4ccoc4)ccc23)C1 ZINC001165014633 721767270 /nfs/dbraw/zinc/76/72/70/721767270.db2.gz HTOQNCJLOQPNDE-UHFFFAOYSA-N 0 1 414.843 5.100 20 0 HKADMN Cc1ccc(C(F)(F)N2CC(c3ncn4cc(-c5ccoc5)ccc34)C2)nc1Cl ZINC001165015003 721767324 /nfs/dbraw/zinc/76/73/24/721767324.db2.gz LOIYKTZJPVNRAL-UHFFFAOYSA-N 0 1 414.843 5.100 20 0 HKADMN Cc1cc(Cl)nc(C(F)(F)N2CC(c3ncn4cc(-c5ccoc5)ccc34)C2)c1 ZINC001165015154 721767744 /nfs/dbraw/zinc/76/77/44/721767744.db2.gz MSJGZCFVSYOPRZ-UHFFFAOYSA-N 0 1 414.843 5.100 20 0 HKADMN Cc1cc(C(F)(F)N2CC(c3ncn4cc(-c5ccoc5)ccc34)C2)cc(Cl)n1 ZINC001165015977 721766752 /nfs/dbraw/zinc/76/67/52/721766752.db2.gz UQJINIWGBNIIKR-UHFFFAOYSA-N 0 1 414.843 5.100 20 0 HKADMN