smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH]ncc1CCCN1C(=O)CN(Cc2cc(Cl)ccc2O)C1=O ZINC000279856611 550936508 /nfs/dbraw/zinc/93/65/08/550936508.db2.gz AMRCKPSFWIHFEG-UHFFFAOYSA-N 0 2 362.817 2.474 20 10 FECDLN CCOc1cc(O)ccc1NS(=O)(=O)c1cn(C)nc1C(F)(F)F ZINC000295190576 552968021 /nfs/dbraw/zinc/96/80/21/552968021.db2.gz KWWSFSAPIGSMKC-UHFFFAOYSA-N 0 2 365.333 2.344 20 10 FECDLN COC(=O)N(C)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000765062655 680829496 /nfs/dbraw/zinc/82/94/96/680829496.db2.gz XUSGJUJMSGEDJR-UHFFFAOYSA-N 0 2 362.367 2.226 20 10 FECDLN CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000775286001 681292069 /nfs/dbraw/zinc/29/20/69/681292069.db2.gz IXCIPPWQPSGNKE-UHFFFAOYSA-N 0 2 365.367 2.450 20 10 FECDLN CCc1cc(O)ccc1NS(=O)(=O)c1cnn(C)c1Br ZINC000872367381 684941400 /nfs/dbraw/zinc/94/14/00/684941400.db2.gz VFPUGUGIPBJLGN-UHFFFAOYSA-N 0 2 360.233 2.251 20 10 FECDLN Cn1cnc(-c2cccc(NS(=O)(=O)c3cccc4nsnc43)c2)n1 ZINC000192731571 548372330 /nfs/dbraw/zinc/37/23/30/548372330.db2.gz MTKFCSIWUQUQGM-UHFFFAOYSA-N 0 2 372.435 2.288 20 10 FECDLN O=S(=O)(Nc1ccccc1O[C@@H]1CCOC1)c1cccc2nonc21 ZINC000268860067 550124480 /nfs/dbraw/zinc/12/44/80/550124480.db2.gz MKPULIAESZDRKN-LLVKDONJSA-N 0 2 361.379 2.191 20 10 FECDLN CO[C@@H](C)CNC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000276081266 550576597 /nfs/dbraw/zinc/57/65/97/550576597.db2.gz UQMXGFATPVABFQ-JTQLQIEISA-N 0 2 370.452 2.019 20 10 FECDLN COC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(O)cc2C)s1 ZINC000276175015 550577307 /nfs/dbraw/zinc/57/73/07/550577307.db2.gz DISNLDUMQMNFPM-UHFFFAOYSA-N 0 2 370.452 2.461 20 10 FECDLN C[C@H](Nc1cccc(CN2CCNC(=O)C2)c1)c1cc([N+](=O)[O-])ccc1O ZINC000291014309 552576254 /nfs/dbraw/zinc/57/62/54/552576254.db2.gz ACBGROGGIFTCPY-ZDUSSCGKSA-N 0 2 370.409 2.405 20 10 FECDLN NC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Cl)c3nonc32)c1 ZINC000814386548 674838092 /nfs/dbraw/zinc/83/80/92/674838092.db2.gz NWUAASZPJSZLNF-UHFFFAOYSA-N 0 2 367.774 2.168 20 10 FECDLN COC(=O)c1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(O)cc1C ZINC000326792963 673055143 /nfs/dbraw/zinc/05/51/43/673055143.db2.gz AJVMSEZWWJEQJM-UHFFFAOYSA-N 0 2 366.351 2.196 20 10 FECDLN CC(=O)N1CCc2sc(S(=O)(=O)Nc3ccc(O)cc3C)cc2C1 ZINC000849307753 681682379 /nfs/dbraw/zinc/68/23/79/681682379.db2.gz FINGIZJRNOXHJD-UHFFFAOYSA-N 0 2 366.464 2.468 20 10 FECDLN C[C@@H](CC(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1O)n1cc[nH+]c1 ZINC000911359573 685202477 /nfs/dbraw/zinc/20/24/77/685202477.db2.gz BIVRZDHPXCLAEW-NSHDSACASA-N 0 2 351.790 2.307 20 10 FECDLN Cc1cc(Br)cc(C[N@@H+]2CCO[C@H]([C@H](C)NC(=O)[O-])C2)c1O ZINC000833897376 605994442 /nfs/dbraw/zinc/99/44/42/605994442.db2.gz JHLCGOCGNNWRBK-GWCFXTLKSA-N 0 2 373.247 2.320 20 10 FECDLN Cc1cc(Br)cc(C[N@H+]2CCO[C@H]([C@H](C)NC(=O)[O-])C2)c1O ZINC000833897376 605994443 /nfs/dbraw/zinc/99/44/43/605994443.db2.gz JHLCGOCGNNWRBK-GWCFXTLKSA-N 0 2 373.247 2.320 20 10 FECDLN Cn1nccc1S(=O)(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 ZINC000727247560 673162844 /nfs/dbraw/zinc/16/28/44/673162844.db2.gz CRBXWBKNPWHYCA-UHFFFAOYSA-N 0 2 362.436 2.279 20 10 FECDLN CC(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(O)cc2C)s1 ZINC000740706355 673651115 /nfs/dbraw/zinc/65/11/15/673651115.db2.gz XYWXNZQOTZEADA-UHFFFAOYSA-N 0 2 354.453 2.242 20 10 FECDLN Cn1cc(-c2csc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)n2)cn1 ZINC000743050638 673748104 /nfs/dbraw/zinc/74/81/04/673748104.db2.gz XYRCDXHVXLMVLL-UHFFFAOYSA-N 0 2 365.396 2.253 20 10 FECDLN Cc1cc(O)ccc1NS(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000743259880 673754134 /nfs/dbraw/zinc/75/41/34/673754134.db2.gz OEPAWBUVODDPJN-UHFFFAOYSA-N 0 2 366.351 2.181 20 10 FECDLN C[S@](=O)Cc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000192731781 548372597 /nfs/dbraw/zinc/37/25/97/548372597.db2.gz WGENONAIUMKTDX-QFIPXVFZSA-N 0 2 367.477 2.371 20 10 FECDLN CCS(=O)(=O)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000127245390 672034191 /nfs/dbraw/zinc/03/41/91/672034191.db2.gz NFXHRVJBCVRVLL-UHFFFAOYSA-N 0 2 353.271 2.166 20 10 FECDLN CCc1noc2ncc(S(=O)(=O)Nc3ccc(O)cc3C(C)=O)cc12 ZINC000766047286 680864293 /nfs/dbraw/zinc/86/42/93/680864293.db2.gz JFCFOSHZVSRJLC-UHFFFAOYSA-N 0 2 361.379 2.494 20 10 FECDLN O=C(NC[C@H]1CCC[N@@H+](Cc2cc(Cl)cc(F)c2O)C1)[C@H]1CCC[NH2+]1 ZINC000843057553 680985104 /nfs/dbraw/zinc/98/51/04/680985104.db2.gz JYYILFANXVILJD-MLGOLLRUSA-N 0 2 369.868 2.265 20 10 FECDLN C[C@H]1Cc2cc(S(=O)(=O)Nc3ccc(O)c([N+](=O)[O-])c3)ccc2O1 ZINC000775285789 681291877 /nfs/dbraw/zinc/29/18/77/681291877.db2.gz CBAAVCUERLJOML-VIFPVBQESA-N 0 2 350.352 2.425 20 10 FECDLN COc1ccc(OCCS(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000775285950 681291927 /nfs/dbraw/zinc/29/19/27/681291927.db2.gz GBOPEPXLKPWRFO-UHFFFAOYSA-N 0 2 368.367 2.130 20 10 FECDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1C ZINC000775287309 681292334 /nfs/dbraw/zinc/29/23/34/681292334.db2.gz YXBAKAGDGOWFMZ-UHFFFAOYSA-N 0 2 366.351 2.196 20 10 FECDLN CC[S@](C)(=O)=NS(=O)(=O)NCc1cc(Cl)cc(Cl)c1O ZINC000867270146 684235810 /nfs/dbraw/zinc/23/58/10/684235810.db2.gz LIYHIORGJRGRQL-IBGZPJMESA-N 0 2 361.272 2.151 20 10 FECDLN COCCOc1ccc(F)cc1S(=O)(=O)Nc1ccc(O)cc1OC ZINC000901705007 690682016 /nfs/dbraw/zinc/68/20/16/690682016.db2.gz YKNRGKAYAHSIHU-UHFFFAOYSA-N 0 2 371.386 2.366 20 10 FECDLN Cn1cc(-c2csc(NS(=O)(=O)c3cnn(C4CCC4)c3)n2)cn1 ZINC000903606970 690937368 /nfs/dbraw/zinc/93/73/68/690937368.db2.gz SLYJMKDCARDIDW-UHFFFAOYSA-N 0 2 364.456 2.266 20 10 FECDLN CNC(=O)Nc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000029324250 539850405 /nfs/dbraw/zinc/85/04/05/539850405.db2.gz ZCDLNIFEQHMGQH-UHFFFAOYSA-N 0 2 363.424 2.243 20 10 FECDLN C[S@@](=O)Cc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000192731766 548372284 /nfs/dbraw/zinc/37/22/84/548372284.db2.gz WGENONAIUMKTDX-JOCHJYFZSA-N 0 2 367.477 2.371 20 10 FECDLN CCOc1cc(O)ccc1NS(=O)(=O)c1cnc(C)c(C(=O)OC)c1 ZINC000291937009 552676672 /nfs/dbraw/zinc/67/66/72/552676672.db2.gz PCVJDQAXMFOALL-UHFFFAOYSA-N 0 2 366.395 2.082 20 10 FECDLN O=C1C[C@@H](c2cccc(NS(=O)(=O)c3cccc4nsnc43)c2)CN1 ZINC000532932841 562492856 /nfs/dbraw/zinc/49/28/56/562492856.db2.gz QFBNGVOGUYOGLP-LLVKDONJSA-N 0 2 374.447 2.096 20 10 FECDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)c[nH]1 ZINC000743046082 673747668 /nfs/dbraw/zinc/74/76/68/673747668.db2.gz OANLEHWFJDIWIQ-UHFFFAOYSA-N 0 2 364.408 2.121 20 10 FECDLN COCc1cc(O)ccc1NS(=O)(=O)c1c(C)csc1C(=O)OC ZINC000840917660 680853082 /nfs/dbraw/zinc/85/30/82/680853082.db2.gz LUGDMVQKLQCNRU-UHFFFAOYSA-N 0 2 371.436 2.496 20 10 FECDLN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000775286016 681291957 /nfs/dbraw/zinc/29/19/57/681291957.db2.gz JRBRJQNTXCOBRN-UHFFFAOYSA-N 0 2 351.340 2.060 20 10 FECDLN CCOc1ccc(S(=O)(=O)Nc2nc(-c3cnn(C)c3)cs2)cn1 ZINC000781646456 681957391 /nfs/dbraw/zinc/95/73/91/681957391.db2.gz PDCMYLYTPCXGCG-UHFFFAOYSA-N 0 2 365.440 2.138 20 10 FECDLN COC[C@H](C)OC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000785408097 682295285 /nfs/dbraw/zinc/29/52/85/682295285.db2.gz QGIMXNFAUWWVLE-JTQLQIEISA-N 0 2 371.436 2.446 20 10 FECDLN COC(=O)c1cncc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c1 ZINC000788545725 682538008 /nfs/dbraw/zinc/53/80/08/682538008.db2.gz XFFRWNFYUTYQRI-UHFFFAOYSA-N 0 2 365.392 2.386 20 10 FECDLN O=c1[nH]nc(CSc2ncc(-c3ccccc3)n2C[C@H]2CCCO2)[nH]1 ZINC000091579938 542813211 /nfs/dbraw/zinc/81/32/11/542813211.db2.gz BDPZZAYNGYQUJV-CYBMUJFWSA-N 0 2 357.439 2.433 20 10 FECDLN O=C(c1cc(NS(=O)(=O)c2cccs2)ccc1O)N1CCCCO1 ZINC000276110080 550576749 /nfs/dbraw/zinc/57/67/49/550576749.db2.gz ZVHFMEIYNBSDKF-UHFFFAOYSA-N 0 2 368.436 2.422 20 10 FECDLN O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccccc1-c1nn[nH]n1 ZINC000826493029 609156535 /nfs/dbraw/zinc/15/65/35/609156535.db2.gz PHJPHTMVNBSCGZ-UHFFFAOYSA-N 0 2 351.775 2.027 20 10 FECDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(O)c(COC(C)C)c1 ZINC000811705253 674621607 /nfs/dbraw/zinc/62/16/07/674621607.db2.gz QLRWZYTUCIIEQG-UHFFFAOYSA-N 0 2 353.444 2.468 20 10 FECDLN CN(C)C(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000019101315 670028162 /nfs/dbraw/zinc/02/81/62/670028162.db2.gz XTMXNHDMOCQWCU-UHFFFAOYSA-N 0 2 362.436 2.194 20 10 FECDLN CC(C)NC(=O)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000162141800 672302259 /nfs/dbraw/zinc/30/22/59/672302259.db2.gz LGKIYCRQBIGRSR-UHFFFAOYSA-N 0 2 360.395 2.162 20 10 FECDLN CC(C)(O)COc1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000765090157 680830805 /nfs/dbraw/zinc/83/08/05/680830805.db2.gz OTPJGTIETJRKRK-UHFFFAOYSA-N 0 2 363.395 2.173 20 10 FECDLN COCCCOc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765096090 680830866 /nfs/dbraw/zinc/83/08/66/680830866.db2.gz RTYMNFSDKKEYMK-UHFFFAOYSA-N 0 2 363.395 2.439 20 10 FECDLN COC(=O)c1cc(O)ccc1NS(=O)(=O)C[C@@H](OC)C1CCCC1 ZINC000849308999 681683039 /nfs/dbraw/zinc/68/30/39/681683039.db2.gz XSXLJSQBXIHWSH-OAHLLOKOSA-N 0 2 357.428 2.126 20 10 FECDLN CSc1cc(O)ccc1NS(=O)(=O)c1cnn([C@H]2CCOC2)c1 ZINC000792702403 682828936 /nfs/dbraw/zinc/82/89/36/682828936.db2.gz SNXSAVCJHHVRCD-JTQLQIEISA-N 0 2 355.441 2.073 20 10 FECDLN CS(=O)(=O)[C@@H]1CCN(Cc2cc(Cl)cc(Br)c2O)C1 ZINC000894670814 689575934 /nfs/dbraw/zinc/57/59/34/689575934.db2.gz MBUAWBDKFKZWGW-SNVBAGLBSA-N 0 2 368.680 2.427 20 10 FECDLN O=C(NCc1ccc(N2CCOCC2)cc1)c1ccc([N+](=O)[O-])c(O)c1 ZINC000065420340 541236874 /nfs/dbraw/zinc/23/68/74/541236874.db2.gz SSWGVBWIANTOIS-UHFFFAOYSA-N 0 2 357.366 2.067 20 10 FECDLN COC(=O)[C@H]1C[C@@H](OC)CC[N@@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000370367598 556852258 /nfs/dbraw/zinc/85/22/58/556852258.db2.gz PZMUODDWSJMXEF-WCQYABFASA-N 0 2 358.778 2.106 20 10 FECDLN COC(=O)[C@H]1C[C@@H](OC)CC[N@H+]1Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000370367598 556852261 /nfs/dbraw/zinc/85/22/61/556852261.db2.gz PZMUODDWSJMXEF-WCQYABFASA-N 0 2 358.778 2.106 20 10 FECDLN Cn1cc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)cc1C(N)=O ZINC000124525660 671998669 /nfs/dbraw/zinc/99/86/69/671998669.db2.gz LUMNRMLOLMEVED-UHFFFAOYSA-N 0 2 368.465 2.110 20 10 FECDLN COC(=O)c1cc(NS(=O)(=O)c2cccc3nonc32)ccc1Cl ZINC000765042632 680828425 /nfs/dbraw/zinc/82/84/25/680828425.db2.gz ZWRXAWMYCLFUFP-UHFFFAOYSA-N 0 2 367.770 2.464 20 10 FECDLN O=C(COC(=O)C1=CC(=O)CS1)C1(NC(=O)C(F)(F)F)CCCC1 ZINC000837515512 680614330 /nfs/dbraw/zinc/61/43/30/680614330.db2.gz UXKFBCZCGQKYRP-UHFFFAOYSA-N 0 2 365.329 2.171 20 10 FECDLN O=C(NC[C@@H]1CCC[N@@H+](Cc2cc(Cl)cc(F)c2O)C1)[C@@H]1CCC[NH2+]1 ZINC000843057552 680985058 /nfs/dbraw/zinc/98/50/58/680985058.db2.gz JYYILFANXVILJD-LRDDRELGSA-N 0 2 369.868 2.265 20 10 FECDLN CC(C)c1cc(NS(=O)(=O)c2cnn([C@H]3CCOC3)c2)ccc1O ZINC000882798828 687496638 /nfs/dbraw/zinc/49/66/38/687496638.db2.gz FNLHQDTZIMRQHN-ZDUSSCGKSA-N 0 2 351.428 2.474 20 10 FECDLN COCCc1noc(C[N@H+](C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])n1 ZINC000093587151 542935317 /nfs/dbraw/zinc/93/53/17/542935317.db2.gz MYNAFYNLTYZRFJ-UHFFFAOYSA-N 0 2 356.766 2.158 20 10 FECDLN COCCc1noc(C[N@@H+](C)Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])n1 ZINC000093587151 542935322 /nfs/dbraw/zinc/93/53/22/542935322.db2.gz MYNAFYNLTYZRFJ-UHFFFAOYSA-N 0 2 356.766 2.158 20 10 FECDLN CCOc1cc(O)ccc1NS(=O)(=O)c1cccc2c1OCCO2 ZINC000276908070 550609612 /nfs/dbraw/zinc/60/96/12/550609612.db2.gz OQQVCBVEIFMSAO-UHFFFAOYSA-N 0 2 351.380 2.363 20 10 FECDLN CCOC(=O)Cc1cccc(NS(=O)(=O)c2cccc3nonc32)c1 ZINC000765090081 680830693 /nfs/dbraw/zinc/83/06/93/680830693.db2.gz OLHYTDWSEBBLGV-UHFFFAOYSA-N 0 2 361.379 2.129 20 10 FECDLN CS(=O)(=O)Nc1ccc(NS(=O)(=O)c2cccc(F)c2F)cc1 ZINC000751269912 680164851 /nfs/dbraw/zinc/16/48/51/680164851.db2.gz LDQMKPBWFBHVJZ-UHFFFAOYSA-N 0 2 362.379 2.137 20 10 FECDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(O)cc2F)c([N+](=O)[O-])c1 ZINC000758172049 680559577 /nfs/dbraw/zinc/55/95/77/680559577.db2.gz ZGBPIDNHNXELLU-UHFFFAOYSA-N 0 2 357.275 2.149 20 10 FECDLN CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(O)cc2C(C)=O)c(F)c1 ZINC000766051084 680864443 /nfs/dbraw/zinc/86/44/43/680864443.db2.gz SOSQPBBMPFCFQV-UHFFFAOYSA-N 0 2 366.370 2.493 20 10 FECDLN CNS(=O)(=O)c1cccc2c1CCN(Cc1ccc(F)c(F)c1O)C2 ZINC000877507906 686394020 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