smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(S(=O)(=O)N2CCC[C@@H](c3nnc(-c4cncnc4C)o3)C2)cc1C ZINC000216659857 557151075 /nfs/dbraw/zinc/15/10/75/557151075.db2.gz STTZIJGMFMZDQF-MRXNPFEDSA-N 0 0 443.529 3.110 40 70 IGIBRN CCc1cccc(CC)c1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C ZINC000216862610 557158873 /nfs/dbraw/zinc/15/88/73/557158873.db2.gz BSURFYDUXHAZHP-UHFFFAOYSA-N 0 0 429.586 3.308 40 70 IGIBRN CSc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(C)CC3)c2)c1 ZINC000216870490 557160035 /nfs/dbraw/zinc/16/00/35/557160035.db2.gz VNXDSANVALUETF-UHFFFAOYSA-N 0 0 439.990 3.250 40 70 IGIBRN CC[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1ccc(C)cc1C ZINC000216868690 557160107 /nfs/dbraw/zinc/16/01/07/557160107.db2.gz PFLXAUOQMOZUKJ-JOCHJYFZSA-N 0 0 429.586 3.121 40 70 IGIBRN COc1cccc(-c2noc(CN(C)C(=O)/C=C/c3ccc(OC)c(OC)c3OC)n2)c1 ZINC000218190795 557181468 /nfs/dbraw/zinc/18/14/68/557181468.db2.gz YGTPGFPEPVVSHM-ZRDIBKRKSA-N 0 0 439.468 3.443 40 70 IGIBRN Cc1ccc(C)c(N(CC(=O)NCCCN2CCCc3ccccc32)S(C)(=O)=O)c1 ZINC000218240418 557183934 /nfs/dbraw/zinc/18/39/34/557183934.db2.gz GNWUTFLIOAWNSS-UHFFFAOYSA-N 0 0 429.586 3.029 40 70 IGIBRN Cc1ccc(N(CC(=O)NCCCN2CCCc3ccccc32)S(C)(=O)=O)cc1C ZINC000218244568 557184272 /nfs/dbraw/zinc/18/42/72/557184272.db2.gz LWMHVHPJGJEPLN-UHFFFAOYSA-N 0 0 429.586 3.029 40 70 IGIBRN COc1cccc(N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)S(C)(=O)=O)c1 ZINC000218254160 557185200 /nfs/dbraw/zinc/18/52/00/557185200.db2.gz LVVGLPZEVDJHND-UHFFFAOYSA-N 0 0 438.505 3.331 40 70 IGIBRN Cc1ccc(-c2noc(CN(C)C(=O)CN(c3c(C)cccc3C)S(C)(=O)=O)n2)cc1 ZINC000218273334 557186579 /nfs/dbraw/zinc/18/65/79/557186579.db2.gz BPAWIYQRZFZOPK-UHFFFAOYSA-N 0 0 442.541 3.086 40 70 IGIBRN CN(Cc1nc(-c2cccc(Br)c2)no1)C(=O)[C@@H]1COc2ccccc2O1 ZINC000218302475 557191052 /nfs/dbraw/zinc/19/10/52/557191052.db2.gz OEPXGTLTCFTFPS-INIZCTEOSA-N 0 0 430.258 3.298 40 70 IGIBRN CN(c1ccc(C(=O)NCc2nc(-c3ccccc3)no2)cc1)S(=O)(=O)c1ccccc1 ZINC000218304728 557191319 /nfs/dbraw/zinc/19/13/19/557191319.db2.gz MUQGCCBIODHDPS-UHFFFAOYSA-N 0 0 448.504 3.492 40 70 IGIBRN COc1ccc(CCCNC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1OC ZINC000218377625 557196176 /nfs/dbraw/zinc/19/61/76/557196176.db2.gz PWSDXVLNZSHRHM-GOSISDBHSA-N 0 0 448.585 3.224 40 70 IGIBRN COc1ccc(OC[C@@H](C)NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1 ZINC000218383938 557196922 /nfs/dbraw/zinc/19/69/22/557196922.db2.gz DJSJAKAPSKFVTJ-CABCVRRESA-N 0 0 440.949 3.087 40 70 IGIBRN CS(=O)(=O)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000218427951 557198980 /nfs/dbraw/zinc/19/89/80/557198980.db2.gz HBIZGEPMSHBBSW-UHFFFAOYSA-N 0 0 431.297 3.169 40 70 IGIBRN COC(=O)c1cc(NC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl ZINC000218452680 557200514 /nfs/dbraw/zinc/20/05/14/557200514.db2.gz FBFNDWLVCSPLLR-LLVKDONJSA-N 0 0 428.869 3.059 40 70 IGIBRN Cc1ccc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1S(=O)(=O)N1CCCC1 ZINC000218514177 557204087 /nfs/dbraw/zinc/20/40/87/557204087.db2.gz VNIKZYVVAMJEFH-UHFFFAOYSA-N 0 0 440.525 3.102 40 70 IGIBRN COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1 ZINC000218558841 557207431 /nfs/dbraw/zinc/20/74/31/557207431.db2.gz IDOLZJSVAWEQJY-LJQANCHMSA-N 0 0 448.585 3.442 40 70 IGIBRN COc1ccc(OC[C@@H](C)NC(=O)CCCN(c2cc(C)ccc2C)S(C)(=O)=O)cc1 ZINC000218747073 557213870 /nfs/dbraw/zinc/21/38/70/557213870.db2.gz ZSBGWLCNTXBFKJ-LJQANCHMSA-N 0 0 448.585 3.442 40 70 IGIBRN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1nc(-c2ccc(OC)cc2OC)no1 ZINC000218760029 557214009 /nfs/dbraw/zinc/21/40/09/557214009.db2.gz ZTLJJWONHSKPBH-SFHVURJKSA-N 0 0 427.457 3.236 40 70 IGIBRN Cc1ccc(C)c(N(CC(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)S(=O)(=O)N(C)C)c1 ZINC000218766539 557214684 /nfs/dbraw/zinc/21/46/84/557214684.db2.gz QFGWBEXHNQLMRP-LJQANCHMSA-N 0 0 445.585 3.335 40 70 IGIBRN COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCc3ccc(C)cc3)C2)cc1 ZINC000218774616 557215250 /nfs/dbraw/zinc/21/52/50/557215250.db2.gz LEGCVZJWZWOETF-FQEVSTJZSA-N 0 0 430.570 3.153 40 70 IGIBRN CC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl)c1ccccc1 ZINC000216880743 557161356 /nfs/dbraw/zinc/16/13/56/557161356.db2.gz SQQSBJFABYNISD-FQEVSTJZSA-N 0 0 435.977 3.157 40 70 IGIBRN O=C(Cc1csc2nc(-c3ccccc3)cn12)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000217902271 557174760 /nfs/dbraw/zinc/17/47/60/557174760.db2.gz MKFJPJYOCDXALO-FUHWJXTLSA-N 0 0 430.533 3.413 40 70 IGIBRN CC[C@@H](NC(=O)/C=C/c1ccc(OC)c(OC)c1OC)c1ccc(S(C)(=O)=O)cc1 ZINC000218189418 557180974 /nfs/dbraw/zinc/18/09/74/557180974.db2.gz CXBXUNYXRGBYNY-PMXLPMHFSA-N 0 0 433.526 3.397 40 70 IGIBRN COc1cccc(-c2noc(CNC(=O)c3ccc(I)cc3)n2)c1 ZINC000218215476 557182541 /nfs/dbraw/zinc/18/25/41/557182541.db2.gz WWDRVFSYHQKNPD-UHFFFAOYSA-N 0 0 435.221 3.280 40 70 IGIBRN Cc1ccc(N(CC(=O)N(C)Cc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)cc1 ZINC000218235348 557183718 /nfs/dbraw/zinc/18/37/18/557183718.db2.gz VOOYJXHYXIZTLQ-UHFFFAOYSA-N 0 0 448.932 3.123 40 70 IGIBRN Cc1ccc(-c2noc(CNC(=O)CN(c3ccc(C(C)C)cc3)S(C)(=O)=O)n2)cc1 ZINC000218247922 557184503 /nfs/dbraw/zinc/18/45/03/557184503.db2.gz MMHDSXCTAXWTNI-UHFFFAOYSA-N 0 0 442.541 3.251 40 70 IGIBRN COc1cc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)c(OC)cc1Cl ZINC000218251546 557185072 /nfs/dbraw/zinc/18/50/72/557185072.db2.gz KSBCAOWXVICSQT-UHFFFAOYSA-N 0 0 433.313 3.415 40 70 IGIBRN C[C@H](CCc1ccccc1)NC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O ZINC000218253439 557185205 /nfs/dbraw/zinc/18/52/05/557185205.db2.gz GAYDOTHNRCIRBU-OAHLLOKOSA-N 0 0 439.375 3.353 40 70 IGIBRN COc1ccc(N(CC(=O)Nc2ccccc2C(=O)c2ccccc2)S(C)(=O)=O)cc1 ZINC000218255817 557185501 /nfs/dbraw/zinc/18/55/01/557185501.db2.gz HUHLWSGEIMKPBP-UHFFFAOYSA-N 0 0 438.505 3.331 40 70 IGIBRN Cc1cccc(N(CC(=O)NCCCN2CCCc3ccccc32)S(C)(=O)=O)c1C ZINC000218282468 557187481 /nfs/dbraw/zinc/18/74/81/557187481.db2.gz HFTVJJKKHPLXKC-UHFFFAOYSA-N 0 0 429.586 3.029 40 70 IGIBRN Cc1ccccc1CN(c1ccc(C(=O)Nc2ccccc2C(N)=O)cc1)S(C)(=O)=O ZINC000218331552 557193563 /nfs/dbraw/zinc/19/35/63/557193563.db2.gz MXZBCBCVEYPUJM-UHFFFAOYSA-N 0 0 437.521 3.312 40 70 IGIBRN COc1ccc(CN(C)C(=O)CN(c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1 ZINC000218351148 557194389 /nfs/dbraw/zinc/19/43/89/557194389.db2.gz WQZJSXUGEKYHDK-UHFFFAOYSA-N 0 0 431.341 3.427 40 70 IGIBRN Cc1ccc(N([C@@H](C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)S(C)(=O)=O)cc1C ZINC000218371851 557195985 /nfs/dbraw/zinc/19/59/85/557195985.db2.gz XEDNFDQPICCOTI-KRWDZBQOSA-N 0 0 442.541 3.167 40 70 IGIBRN O=C(Nc1ccc2c(c1)OCO2)[C@H]1CN(S(=O)(=O)c2ccccc2)c2ccccc2O1 ZINC000218437330 557199746 /nfs/dbraw/zinc/19/97/46/557199746.db2.gz HHPJCZXHUSXPMG-OAQYLSRUSA-N 0 0 438.461 3.010 40 70 IGIBRN Cc1ccc(C(=O)N(C)Cc2nc(-c3cccs3)no2)cc1S(=O)(=O)N1CCCC1 ZINC000218514281 557204410 /nfs/dbraw/zinc/20/44/10/557204410.db2.gz XZJOOJSOTJIOKW-UHFFFAOYSA-N 0 0 446.554 3.163 40 70 IGIBRN COc1ccc(N([C@H](C)C(=O)NCCOc2ccc(C)cc2)S(C)(=O)=O)cc1Cl ZINC000218557157 557207426 /nfs/dbraw/zinc/20/74/26/557207426.db2.gz GMPDKANRKRMEEP-OAHLLOKOSA-N 0 0 440.949 3.007 40 70 IGIBRN Cc1cc(C(=O)N(C)Cc2nc(-c3ccccc3Cl)no2)ccc1NS(C)(=O)=O ZINC000218600519 557209374 /nfs/dbraw/zinc/20/93/74/557209374.db2.gz KMLZFKZJIQVJLF-UHFFFAOYSA-N 0 0 434.905 3.342 40 70 IGIBRN COc1ccccc1CCCNC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl ZINC000218634364 557211432 /nfs/dbraw/zinc/21/14/32/557211432.db2.gz PWEGGMHUWUUWCU-UHFFFAOYSA-N 0 0 436.961 3.496 40 70 IGIBRN Cc1ccc([C@@H](C)NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1C ZINC000218648743 557212180 /nfs/dbraw/zinc/21/21/80/557212180.db2.gz WLEKVUYHZLIQGK-IAGOWNOFSA-N 0 0 432.542 3.107 40 70 IGIBRN CC[C@H](NC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC)c1ccc(C)c(C)c1 ZINC000218765100 557214355 /nfs/dbraw/zinc/21/43/55/557214355.db2.gz SWFPKSSGTASUJC-IBGZPJMESA-N 0 0 432.542 3.456 40 70 IGIBRN CC(C)Oc1cccc(CCCNC(=O)c2ccc(N(C)S(=O)(=O)N(C)C)cc2)c1 ZINC000218769507 557215033 /nfs/dbraw/zinc/21/50/33/557215033.db2.gz HSHQHKZAFCQDDI-UHFFFAOYSA-N 0 0 433.574 3.079 40 70 IGIBRN Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)N1CCN(C)CC1 ZINC000216854900 557157725 /nfs/dbraw/zinc/15/77/25/557157725.db2.gz IYSPQZRGIXNSSD-UHFFFAOYSA-N 0 0 442.368 3.490 40 70 IGIBRN CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccccc3Cl)ccc2Cl)CC1 ZINC000216869381 557160063 /nfs/dbraw/zinc/16/00/63/557160063.db2.gz GODMCWAWTXFWPP-UHFFFAOYSA-N 0 0 428.341 3.182 40 70 IGIBRN Cc1cc(Cl)ccc1NC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1Cl ZINC000216876607 557160720 /nfs/dbraw/zinc/16/07/20/557160720.db2.gz GHPDQZYLQPSZEN-UHFFFAOYSA-N 0 0 442.368 3.490 40 70 IGIBRN CCN(Cc1nc(-c2cccs2)no1)C(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O ZINC000218237733 557183968 /nfs/dbraw/zinc/18/39/68/557183968.db2.gz ATZQLPRIOUTHID-UHFFFAOYSA-N 0 0 448.570 3.230 40 70 IGIBRN Cc1c(Cl)cccc1N(CC(=O)N(C)Cc1nc(-c2ccccc2)no1)S(C)(=O)=O ZINC000218270407 557186625 /nfs/dbraw/zinc/18/66/25/557186625.db2.gz KGGVSMBFACHJMM-UHFFFAOYSA-N 0 0 448.932 3.123 40 70 IGIBRN Cc1cccc(C)c1N(CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1)S(C)(=O)=O ZINC000218273019 557186666 /nfs/dbraw/zinc/18/66/66/557186666.db2.gz APAIDYLXZNQNOJ-UHFFFAOYSA-N 0 0 448.932 3.089 40 70 IGIBRN COc1ccc2c(c1)[C@@H](NC(=O)[C@@H](C)N(c1ccccc1)S(C)(=O)=O)CC(C)(C)O2 ZINC000218288612 557188160 /nfs/dbraw/zinc/18/81/60/557188160.db2.gz GNDAUQDJSFZOEM-BEFAXECRSA-N 0 0 432.542 3.268 40 70 IGIBRN CN(Cc1nc(-c2ccccc2Cl)no1)C(=O)c1ccccc1N(C)S(C)(=O)=O ZINC000218345858 557193872 /nfs/dbraw/zinc/19/38/72/557193872.db2.gz JXFWBKSCCWCNRT-UHFFFAOYSA-N 0 0 434.905 3.058 40 70 IGIBRN Cc1ccc(N([C@H](C)C(=O)NCc2nc(-c3ccc(Cl)cc3)no2)S(C)(=O)=O)cc1 ZINC000218362541 557195361 /nfs/dbraw/zinc/19/53/61/557195361.db2.gz GBWZOVLOWZRQGD-CQSZACIVSA-N 0 0 448.932 3.169 40 70 IGIBRN Cc1cc(C)cc(N([C@H](C)C(=O)N(C)Cc2nc(-c3ccccc3)no2)S(C)(=O)=O)c1 ZINC000218380947 557196488 /nfs/dbraw/zinc/19/64/88/557196488.db2.gz RCWXLANDUUTXEI-QGZVFWFLSA-N 0 0 442.541 3.167 40 70 IGIBRN Cc1cc(C)cc(N([C@H](C)C(=O)N(C)Cc2nc(-c3cccs3)no2)S(C)(=O)=O)c1 ZINC000218381132 557196504 /nfs/dbraw/zinc/19/65/04/557196504.db2.gz DLQJUUNWAUCMMI-OAHLLOKOSA-N 0 0 448.570 3.228 40 70 IGIBRN CCS(=O)(=O)N(C)c1ccc(C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1 ZINC000218444923 557199956 /nfs/dbraw/zinc/19/99/56/557199956.db2.gz LHRJYXJGIVNWAA-UHFFFAOYSA-N 0 0 428.514 3.103 40 70 IGIBRN CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2nc(-c3ccccc3Cl)no2)cc1 ZINC000218444379 557199974 /nfs/dbraw/zinc/19/99/74/557199974.db2.gz OQVUZHPPRARCKL-UHFFFAOYSA-N 0 0 434.905 3.106 40 70 IGIBRN COC(=O)c1cc(NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)ccc1Cl ZINC000218452762 557200609 /nfs/dbraw/zinc/20/06/09/557200609.db2.gz FBFNDWLVCSPLLR-NSHDSACASA-N 0 0 428.869 3.059 40 70 IGIBRN C[C@H](C(=O)NCCN(C)c1ccccc1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000218493197 557203330 /nfs/dbraw/zinc/20/33/30/557203330.db2.gz FXQCRPZPTLWJRF-CQSZACIVSA-N 0 0 444.384 3.401 40 70 IGIBRN Cc1ccc(-c2noc(CNC(=O)c3ccc(C)c(S(=O)(=O)N4CCCC4)c3)n2)cc1 ZINC000218513964 557204158 /nfs/dbraw/zinc/20/41/58/557204158.db2.gz ICTIUBOYEKCALV-UHFFFAOYSA-N 0 0 440.525 3.068 40 70 IGIBRN CC(C)(C)c1ccc(N(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(C)(=O)=O)cc1 ZINC000218561686 557207621 /nfs/dbraw/zinc/20/76/21/557207621.db2.gz DRCVSWVLDMFCNH-UHFFFAOYSA-N 0 0 447.576 3.238 40 70 IGIBRN CC[C@H](NC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O)c1ccc(C)cc1C ZINC000218649649 557212210 /nfs/dbraw/zinc/21/22/10/557212210.db2.gz WTFOUGRTPURQQY-PXNSSMCTSA-N 0 0 446.569 3.497 40 70 IGIBRN C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000218661218 557212868 /nfs/dbraw/zinc/21/28/68/557212868.db2.gz JBMDTQHPUFPVFL-GOSISDBHSA-N 0 0 430.570 3.285 40 70 IGIBRN Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)COc1ccc(CN(C)S(C)(=O)=O)cc1 ZINC000218763101 557214068 /nfs/dbraw/zinc/21/40/68/557214068.db2.gz YEXPLWQLPRQXCN-HXUWFJFHSA-N 0 0 446.569 3.184 40 70 IGIBRN Cc1ccc2c(c1)[C@@H](NC(=O)c1ccc(N(C)S(=O)(=O)N(C)C)cc1)CC(C)(C)O2 ZINC000218770821 557214957 /nfs/dbraw/zinc/21/49/57/557214957.db2.gz XVUBGBWQXCKHHP-IBGZPJMESA-N 0 0 431.558 3.270 40 70 IGIBRN CCN(c1ccc(C(=O)N(C)Cc2nc(-c3ccc(C)cc3)no2)cc1)S(C)(=O)=O ZINC000218784200 557215613 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