smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)N1CCOc2cc(S(=O)(=O)Nc3ccc(Cl)cn3)c(C)cc21 ZINC000006779567 204204242 /nfs/dbraw/zinc/20/42/42/204204242.db2.gz PSSDHZRGIYLQKG-UHFFFAOYSA-N 0 1 381.841 2.590 10 0 GFAEMN O=C(C1CC1)N1CCc2nc[nH]c2C12CCN(c1ncnc3sccc31)CC2 ZINC000091872207 136177307 /nfs/dbraw/zinc/17/73/07/136177307.db2.gz NSJYFDVVPPFEQE-UHFFFAOYSA-N 0 1 394.504 2.705 10 0 GFAEMN c1ccc2c(c1)Cc1c(ncnc1N1CCC[C@@H](CN3CCOCC3)C1)CO2 ZINC000095503779 136180121 /nfs/dbraw/zinc/18/01/21/136180121.db2.gz JOCDFRCFUKNBCB-KRWDZBQOSA-N 0 1 380.492 2.508 10 0 GFAEMN C[C@@H]1CN2CCC[C@@H]2CN1CCS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113271246 551207552 /nfs/dbraw/zinc/20/75/52/551207552.db2.gz VNQXRLYHGGDBRW-TZMCWYRMSA-N 0 1 377.337 2.936 10 0 GFAEMN COc1ccc(CN2CCCN(Cc3cnn(C)c3)CC2)cc1Br ZINC000155155744 551493263 /nfs/dbraw/zinc/49/32/63/551493263.db2.gz ITYUGRHDNDKAGT-UHFFFAOYSA-N 0 1 393.329 2.899 10 0 GFAEMN Cc1noc([C@H]2COCCN2Cc2nc3ccc(Br)cc3[nH]2)n1 ZINC000161727481 551597790 /nfs/dbraw/zinc/59/77/90/551597790.db2.gz WAHSFLXJVSRVCP-CYBMUJFWSA-N 0 1 378.230 2.590 10 0 GFAEMN C[C@@H](NS(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl)c1cccs1 ZINC000179900586 552206576 /nfs/dbraw/zinc/20/65/76/552206576.db2.gz TUDYJZLLZOKRDR-SSDOTTSWSA-N 0 1 385.941 2.906 10 0 GFAEMN Cc1nc([C@H]2CN(CC3=Cc4cc(Br)ccc4OC3)CCO2)n[nH]1 ZINC000180115548 552213730 /nfs/dbraw/zinc/21/37/30/552213730.db2.gz MHNHPZQPPAVTMA-MRXNPFEDSA-N 0 1 391.269 2.725 10 0 GFAEMN C[C@@H](NC(=O)CN[C@@H](C)c1cccc(Br)c1)C(=O)N1CCCCC1 ZINC000182579946 552288078 /nfs/dbraw/zinc/28/80/78/552288078.db2.gz GWUBRROKWOEPTB-UONOGXRCSA-N 0 1 396.329 2.617 10 0 GFAEMN C[C@@H](NCC(=O)NCCOc1ccc2c(c1)OCO2)c1ccc(Cl)s1 ZINC000182961481 552297551 /nfs/dbraw/zinc/29/75/51/552297551.db2.gz WUVJIKCCWKMQKU-LLVKDONJSA-N 0 1 382.869 2.976 10 0 GFAEMN CC[C@H]1CN(C[C@H](O)c2ccc(F)c(Br)c2)CCN1CCOC ZINC000185002393 552350618 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CC[N@@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1C ZINC000127035903 654823572 /nfs/dbraw/zinc/82/35/72/654823572.db2.gz LXUZTUARMSMDON-ZDUSSCGKSA-N 0 1 378.416 2.693 10 0 GFAEMN CC[N@H+]1CCCC[C@H]1C(=O)[N-]S(=O)(=O)c1cccc(C(F)(F)F)c1C ZINC000127035903 654823574 /nfs/dbraw/zinc/82/35/74/654823574.db2.gz LXUZTUARMSMDON-ZDUSSCGKSA-N 0 1 378.416 2.693 10 0 GFAEMN CCCS(=O)(=O)c1ccccc1S[C@@H](C)C(=O)N1CC[C@@H](N(C)C)C1 ZINC000107246942 655119300 /nfs/dbraw/zinc/11/93/00/655119300.db2.gz OEFLLRXNUZSHFG-LSDHHAIUSA-N 0 1 384.567 2.513 10 0 GFAEMN COC[C@H](N)C(=O)N[C@@H](C)c1nc(-c2ccc(Br)cc2)cs1 ZINC000262349065 655445245 /nfs/dbraw/zinc/44/52/45/655445245.db2.gz UGGIGJKVMGSYCB-CABZTGNLSA-N 0 1 384.299 2.724 10 0 GFAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)N[C@H](C)c2ccccc2Br)C1 ZINC000263009414 655448415 /nfs/dbraw/zinc/44/84/15/655448415.db2.gz NODOSLYHSLUHAV-PNESKVBLSA-N 0 1 398.301 2.747 10 0 GFAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)N[C@@H](C)c2cccc(Br)c2)C1 ZINC000263090333 655449493 /nfs/dbraw/zinc/44/94/93/655449493.db2.gz VNVOQBXHFBIKBM-QGLTVNCISA-N 0 1 398.301 2.747 10 0 GFAEMN C[N@H+](CC(=O)[O-])C[C@H]1CN(CCCc2c(Cl)cccc2Cl)CCO1 ZINC000263458356 655451919 /nfs/dbraw/zinc/45/19/19/655451919.db2.gz BEVLHIUBUDLILC-ZDUSSCGKSA-N 0 1 375.296 2.643 10 0 GFAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)Nc2ccc(Br)c(C)c2)C1 ZINC000263515189 655452327 /nfs/dbraw/zinc/45/23/27/655452327.db2.gz ZKIGAHPIYQFWNV-UHFFFAOYSA-N 0 1 384.274 2.817 10 0 GFAEMN O=C(NCc1ccccc1)c1cncc(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000021748379 204763591 /nfs/dbraw/zinc/76/35/91/204763591.db2.gz PIDMDNLODFLVEC-UHFFFAOYSA-N 0 1 385.420 2.952 10 0 GFAEMN O=C([O-])COc1nc(-c2ccncc2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073696552 205030988 /nfs/dbraw/zinc/03/09/88/205030988.db2.gz ABFYZMWXVLZJGY-UHFFFAOYSA-N 0 1 376.416 2.560 10 0 GFAEMN O=C([O-])COc1nc(-c2ccncc2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073696552 205030993 /nfs/dbraw/zinc/03/09/93/205030993.db2.gz ABFYZMWXVLZJGY-UHFFFAOYSA-N 0 1 376.416 2.560 10 0 GFAEMN C[C@@H](NCc1c(C(=O)N2CCOCC2)nc2ccccn21)c1ccc(F)cc1 ZINC000082039543 205385990 /nfs/dbraw/zinc/38/59/90/205385990.db2.gz LQGLPHBNBBKQQB-OAHLLOKOSA-N 0 1 382.439 2.797 10 0 GFAEMN O=C(c1cc(CC2(NCc3c[nH]c4ccccc34)COC2)no1)N1CCCCC1 ZINC000096296165 206121665 /nfs/dbraw/zinc/12/16/65/206121665.db2.gz PVHYAJULFXAVTJ-UHFFFAOYSA-N 0 1 394.475 2.883 10 0 GFAEMN CN(C)C[C@H](NC(=O)C(=O)Nc1ccccc1Br)c1ccccc1 ZINC000049379015 551158436 /nfs/dbraw/zinc/15/84/36/551158436.db2.gz PBWPPIZAOOYFIW-INIZCTEOSA-N 0 1 390.281 2.807 10 0 GFAEMN CCc1nc([C@@H]2CN(C(=O)Nc3ccc(Br)cc3)CCO2)n[nH]1 ZINC000151431257 551413451 /nfs/dbraw/zinc/41/34/51/551413451.db2.gz SJHXPFNIMNJSMN-LBPRGKRZSA-N 0 1 380.246 2.735 10 0 GFAEMN O=S(=O)(NC[C@H]1CCCC[C@H]1O)c1cc(F)c(Br)cc1F ZINC000162694118 551611584 /nfs/dbraw/zinc/61/15/84/551611584.db2.gz DKECYJBXVATPNF-PRHODGIISA-N 0 1 384.242 2.557 10 0 GFAEMN CC[C@@H]1CN(C(=O)NCc2ccc(Br)s2)CCN1CCOC ZINC000172326755 551676621 /nfs/dbraw/zinc/67/66/21/551676621.db2.gz SSHZAAIEPUECJH-GFCCVEGCSA-N 0 1 390.347 2.763 10 0 GFAEMN Cc1nc([C@@H]2CN(C(=O)C3(c4ccc(Br)cc4)CC3)CCO2)n[nH]1 ZINC000173088557 551695474 /nfs/dbraw/zinc/69/54/74/551695474.db2.gz UKVHSVHPKXIPDL-AWEZNQCLSA-N 0 1 391.269 2.507 10 0 GFAEMN Cc1cc(N2CCC[C@@H](NCc3ccc(Br)s3)C2=O)n(C)n1 ZINC000173851058 552094317 /nfs/dbraw/zinc/09/43/17/552094317.db2.gz HVLRDUWADDPGNY-GFCCVEGCSA-N 0 1 383.315 2.838 10 0 GFAEMN OC[C@@H]1c2ccccc2CCN1C[C@H](O)COc1cccc(Br)c1 ZINC000177826632 552159472 /nfs/dbraw/zinc/15/94/72/552159472.db2.gz LCVZNWWMOZWEPN-QFBILLFUSA-N 0 1 392.293 2.781 10 0 GFAEMN C[C@H](NS(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl)c1cccs1 ZINC000179900566 552206726 /nfs/dbraw/zinc/20/67/26/552206726.db2.gz TUDYJZLLZOKRDR-ZETCQYMHSA-N 0 1 385.941 2.906 10 0 GFAEMN CC[C@@H]1CN(C(=O)NCc2ccc(Br)cc2C)CCN1C[C@@H](C)O ZINC000181740955 552267101 /nfs/dbraw/zinc/26/71/01/552267101.db2.gz JMTRKQSYLNIQTM-RHSMWYFYSA-N 0 1 398.345 2.744 10 0 GFAEMN CC(C)COC[C@@H](O)CN[C@H](c1ccc(Br)cc1)c1cncnc1 ZINC000186127217 552379969 /nfs/dbraw/zinc/37/99/69/552379969.db2.gz HXRHICZTCFGKBJ-ZWKOTPCHSA-N 0 1 394.313 2.952 10 0 GFAEMN CC[N@@H+](CC(=O)[O-])C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000186752701 552396842 /nfs/dbraw/zinc/39/68/42/552396842.db2.gz AGULRSXZTPXOFR-UHFFFAOYSA-N 0 1 395.308 2.553 10 0 GFAEMN COc1ccc(Br)c(S(=O)(=O)N[C@@H](CC(C)C)CN(C)C)c1 ZINC000188223238 552439852 /nfs/dbraw/zinc/43/98/52/552439852.db2.gz QMJUAJJWYZNJRK-LBPRGKRZSA-N 0 1 393.347 2.712 10 0 GFAEMN CC[N@@H+](CC(=O)[O-])C1CCN(C(=O)c2sc(C)cc2OC(F)F)CC1 ZINC000192143811 552552964 /nfs/dbraw/zinc/55/29/64/552552964.db2.gz IBVHTGDLAOCUBK-UHFFFAOYSA-N 0 1 376.425 2.669 10 0 GFAEMN CC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)c2ccc(F)cc2Br)C1 ZINC000246165261 553103702 /nfs/dbraw/zinc/10/37/02/553103702.db2.gz MEXISAVLXHBZNW-ZWNOBZJWSA-N 0 1 379.295 2.595 10 0 GFAEMN CC[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)Cn1c(=S)[n-]nc1-c1cccs1 ZINC000246937217 553115908 /nfs/dbraw/zinc/11/59/08/553115908.db2.gz KNTVSKPYWDJUNX-STQMWFEESA-N 0 1 377.539 2.754 10 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2.983 10 0 GFAEMN CNC(=O)c1cccnc1NCc1cc2n(n1)CCCN(C1CCCCC1)C2 ZINC000082096324 205386328 /nfs/dbraw/zinc/38/63/28/205386328.db2.gz UWFMLTBNSUFVLO-UHFFFAOYSA-N 0 1 382.512 2.788 10 0 GFAEMN O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccccc1 ZINC000224275531 136206552 /nfs/dbraw/zinc/20/65/52/136206552.db2.gz BKAJSGSCKSMPNA-UHFFFAOYSA-N 0 1 395.488 2.604 10 0 GFAEMN CC(C)CN(Cc1ccccc1Br)C[C@@H](O)CN1CCCC1=O ZINC000122553824 551299648 /nfs/dbraw/zinc/29/96/48/551299648.db2.gz LKPCCFKNIRLKIP-MRXNPFEDSA-N 0 1 383.330 2.890 10 0 GFAEMN CCN1CCC[C@H](NC(=O)c2c(F)cccc2I)C1 ZINC000155677879 551505938 /nfs/dbraw/zinc/50/59/38/551505938.db2.gz GRSIQDLUTMCXOY-JTQLQIEISA-N 0 1 376.213 2.644 10 0 GFAEMN CCc1nc([C@H]2CN(Cc3cc(OC)ccc3Br)CCO2)n[nH]1 ZINC000156707252 551527226 /nfs/dbraw/zinc/52/72/26/551527226.db2.gz AYJOKDKDKZZOQB-CQSZACIVSA-N 0 1 381.274 2.712 10 0 GFAEMN COC(=O)Cc1csc(NC(=O)CN[C@H](C)c2ccc(F)c(Cl)c2)n1 ZINC000157651279 551540919 /nfs/dbraw/zinc/54/09/19/551540919.db2.gz 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