smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCO[C@H]1C[C@](NC(=O)Nc2ccc3cnn(CCOC)c3c2)(C(=O)[O-])C1(C)C ZINC000684746902 939049120 /nfs/dbraw/zinc/04/91/20/939049120.db2.gz KBXJSVUDZWYHMY-JXFKEZNVSA-N -1 0 404.467 2.463 20 0 HEADRM CCO[C@@H]1C[C@@](NC(=O)CNC(=O)c2ccc(Cl)cc2Cl)(C(=O)[O-])C1(C)C ZINC000685023302 939053589 /nfs/dbraw/zinc/05/35/89/939053589.db2.gz JXHZYNVAIJCKGZ-FZKQIMNGSA-N -1 0 417.289 2.498 20 0 HEADRM CC(C)N1C(=O)c2ccc(C(=O)NC3(C(=O)[O-])CCCCCC3)cc2S1(=O)=O ZINC000746365091 939060936 /nfs/dbraw/zinc/06/09/36/939060936.db2.gz CYFXDLZKAGNYPE-UHFFFAOYSA-N -1 0 408.476 2.147 20 0 HEADRM Cc1nn(-c2ccc(F)cc2)c(C)c1[C@H](NC(=O)CNC(=O)C(C)(C)C)C(=O)[O-] ZINC000746367271 939062440 /nfs/dbraw/zinc/06/24/40/939062440.db2.gz MSPHFZFDXYJYSQ-KRWDZBQOSA-N -1 0 404.442 2.032 20 0 HEADRM COc1ccc(C(=O)N[C@H](C(=O)[O-])c2cc(F)ccc2F)cc1N1CCNC1=O ZINC000761583600 939066464 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1078713585 /nfs/dbraw/zinc/71/35/85/1078713585.db2.gz ZRESVKPKWKXJBM-LBPRGKRZSA-N -1 0 406.298 2.148 20 0 HEADRM Cc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(-n3cncn3)c2)c(Br)c1 ZINC000745970004 1078714431 /nfs/dbraw/zinc/71/44/31/1078714431.db2.gz YAAFIDNLESHDHR-UHFFFAOYSA-N -1 0 421.276 2.457 20 0 HEADRM COC(=O)N(C)CCCC(=O)[N-]S(=O)(=O)c1ccc(C)cc1Br ZINC000745970238 1078714448 /nfs/dbraw/zinc/71/44/48/1078714448.db2.gz JTOXGXCSXCTRIK-UHFFFAOYSA-N -1 0 407.286 2.041 20 0 HEADRM Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)c2nccn3c(Br)cnc23)c1 ZINC000770088408 1078714785 /nfs/dbraw/zinc/71/47/85/1078714785.db2.gz ILGSHRGTFRSPSQ-UHFFFAOYSA-N -1 0 409.265 2.227 20 0 HEADRM O=C([N-]S(=O)(=O)/C=C/c1ccccc1)c1cnn2cc(Br)cnc12 ZINC000770089896 1078715203 /nfs/dbraw/zinc/71/52/03/1078715203.db2.gz CKEHJMWGNNZZKE-VOTSOKGWSA-N -1 0 407.249 2.222 20 0 HEADRM O=C([N-]S(=O)(=O)c1cccc(Cl)c1)c1nccn2c(Br)cnc12 ZINC000770090425 1078716568 /nfs/dbraw/zinc/71/65/68/1078716568.db2.gz GCELOQNQWCOIRZ-UHFFFAOYSA-N -1 0 415.656 2.264 20 0 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1078784733 /nfs/dbraw/zinc/78/47/33/1078784733.db2.gz JBKTVOHUPLFALE-KRWDZBQOSA-N -1 0 418.519 2.193 20 0 HEADRM CCCc1ccc(N2C[C@@H](C(=O)[N-]S(=O)(=O)c3cn(CC)c(C)n3)CC2=O)cc1 ZINC000770202556 1078785616 /nfs/dbraw/zinc/78/56/16/1078785616.db2.gz WYGRDAVPVZTTFJ-INIZCTEOSA-N -1 0 418.519 2.022 20 0 HEADRM CCn1cc(S(=O)(=O)[N-]C(=O)c2cc(Br)cn2C(C)C)nc1C ZINC000770206794 1078786916 /nfs/dbraw/zinc/78/69/16/1078786916.db2.gz QOIPKWJYHFFJAX-UHFFFAOYSA-N -1 0 403.302 2.475 20 0 HEADRM Cc1cc(C(=O)NCCNc2ccc(C(F)(F)F)cn2)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000746120507 1078796384 /nfs/dbraw/zinc/79/63/84/1078796384.db2.gz LNMJHBRXZIWKEO-UHFFFAOYSA-N -1 0 408.340 2.000 20 0 HEADRM COc1cc(Br)c(F)cc1S(=O)(=O)[N-]C(=O)CCCn1cccn1 ZINC000780653288 1078807074 /nfs/dbraw/zinc/80/70/74/1078807074.db2.gz ZGNJTWAPIQRQGO-UHFFFAOYSA-N -1 0 420.260 2.079 20 0 HEADRM Cc1cc(C(=O)NC[C@@H]2CCCCN2C(=O)OC(C)(C)C)[nH]c2nc(=O)[n-]c(=O)c1-2 ZINC000746170314 1078814815 /nfs/dbraw/zinc/81/48/15/1078814815.db2.gz 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CS(=O)(=O)Nc1cccc(CNC(=O)Cn2cc(C(=O)[O-])c3ccccc32)c1 ZINC000746327181 1078860784 /nfs/dbraw/zinc/86/07/84/1078860784.db2.gz QNZXKLKHGSZXHC-UHFFFAOYSA-N -1 0 401.444 2.027 20 0 HEADRM COc1nc(C(=O)OCC(=O)N(C)Cc2cc(Cl)cc(Cl)c2)cc(=O)[n-]1 ZINC000770511532 1078872029 /nfs/dbraw/zinc/87/20/29/1078872029.db2.gz PDMXHLBGKQQUPQ-UHFFFAOYSA-N -1 0 400.218 2.313 20 0 HEADRM COc1nc(C(=O)OCc2noc(Cc3ccc(Br)cc3)n2)cc(=O)[n-]1 ZINC000770515997 1078873067 /nfs/dbraw/zinc/87/30/67/1078873067.db2.gz ROMMNQBVDYDJRE-UHFFFAOYSA-N -1 0 421.207 2.284 20 0 HEADRM COc1nc(C(=O)O[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)cc(=O)[n-]1 ZINC000770515587 1078873092 /nfs/dbraw/zinc/87/30/92/1078873092.db2.gz OVRPQBUDNUGWPD-SNVBAGLBSA-N -1 0 400.416 2.498 20 0 HEADRM CNC(=O)CC1CCN(C(=O)c2cc3ccccc3cc2[N-]S(C)(=O)=O)CC1 ZINC000746358238 1078874064 /nfs/dbraw/zinc/87/40/64/1078874064.db2.gz RIOCNGSRYAOPKR-UHFFFAOYSA-N -1 0 403.504 2.200 20 0 HEADRM CCC[C@](C)(NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1)C(=O)[O-] ZINC000746364489 1078876823 /nfs/dbraw/zinc/87/68/23/1078876823.db2.gz ILTYQKDZNZKYNO-KRWDZBQOSA-N -1 0 402.900 2.498 20 0 HEADRM COc1nc(C(=O)OCC(=O)Nc2ccc(N3CCCCCC3)cc2)cc(=O)[n-]1 ZINC000770520880 1078882498 /nfs/dbraw/zinc/88/24/98/1078882498.db2.gz JZIIUOYJIDPVSO-UHFFFAOYSA-N -1 0 400.435 2.367 20 0 HEADRM CCOCCS(=O)(=O)[N-]C(=O)C[C@@H](C)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000766361759 1078924076 /nfs/dbraw/zinc/92/40/76/1078924076.db2.gz NUXMLYVITNKHEX-CQSZACIVSA-N -1 0 406.545 2.142 20 0 HEADRM CS(=O)(=O)Cc1ccc(C(=O)[N-]S(=O)(=O)C2=Cc3ccccc3CC2)cc1 ZINC000746418741 1078914420 /nfs/dbraw/zinc/91/44/20/1078914420.db2.gz BBAOIBWTCQUBQV-UHFFFAOYSA-N -1 0 405.497 2.278 20 0 HEADRM CCCN(C)S(=O)(=O)[N-]C(=O)c1cnn(-c2ccc(Br)cc2)c1C ZINC000770613790 1078916786 /nfs/dbraw/zinc/91/67/86/1078916786.db2.gz KNFVPLZCAIVPMB-UHFFFAOYSA-N -1 0 415.313 2.260 20 0 HEADRM CCCN(C)S(=O)(=O)[N-]C(=O)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(C)C ZINC000770613421 1078916789 /nfs/dbraw/zinc/91/67/89/1078916789.db2.gz 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1078963667 /nfs/dbraw/zinc/96/36/67/1078963667.db2.gz BDEWWMVUAPSOAJ-LBPRGKRZSA-N -1 0 414.911 2.480 20 0 HEADRM Cc1oc(C(=O)[N-]S(=O)(=O)CC2CCCCC2)cc1S(=O)(=O)N1CCCC1 ZINC000746449652 1078972467 /nfs/dbraw/zinc/97/24/67/1078972467.db2.gz BTAVZAGXFFMCTJ-UHFFFAOYSA-N -1 0 418.537 2.012 20 0 HEADRM CC(C)c1nc([C@H](C)[N-]S(=O)(=O)c2cc(S(C)(=O)=O)sc2Cl)n[nH]1 ZINC000770700292 1078967121 /nfs/dbraw/zinc/96/71/21/1078967121.db2.gz XKUZIUTYCFTBHW-ZETCQYMHSA-N -1 0 412.946 2.086 20 0 HEADRM CC(C)[C@@H](C(=O)[N-]S(=O)(=O)CC1CCCCC1)N1C(=O)c2ccccc2C1=O ZINC000746446051 1078968156 /nfs/dbraw/zinc/96/81/56/1078968156.db2.gz KJTPITODXYUTFZ-KRWDZBQOSA-N -1 0 406.504 2.334 20 0 HEADRM CC(C)[C@H](C(=O)[N-]S(=O)(=O)CC1CCCCC1)N1C(=O)c2ccccc2C1=O ZINC000746446053 1078968308 /nfs/dbraw/zinc/96/83/08/1078968308.db2.gz KJTPITODXYUTFZ-QGZVFWFLSA-N -1 0 406.504 2.334 20 0 HEADRM COc1ccc2c(c1)C[C@@H](C(=O)[N-]S(=O)(=O)c1c(Cl)nc3ccccn31)CO2 ZINC000746450390 1078973241 /nfs/dbraw/zinc/97/32/41/1078973241.db2.gz OZORUIHOCDCPIM-GFCCVEGCSA-N -1 0 421.862 2.053 20 0 HEADRM Cc1c(C(=O)[N-]S(=O)(=O)CCC(=O)OCc2ccccc2)oc2c1C(=O)CCC2 ZINC000770735037 1078994819 /nfs/dbraw/zinc/99/48/19/1078994819.db2.gz GCAXIOQHEAGYLA-UHFFFAOYSA-N -1 0 419.455 2.300 20 0 HEADRM COc1ccc(CCC(=O)[N-]S(=O)(=O)CCC(=O)OCc2ccccc2)cc1 ZINC000770735137 1078994892 /nfs/dbraw/zinc/99/48/92/1078994892.db2.gz GQVKVJYLDZGQBU-UHFFFAOYSA-N -1 0 405.472 2.207 20 0 HEADRM O=C(CCc1cccc(F)c1F)[N-]S(=O)(=O)CCC(=O)OCc1ccccc1 ZINC000770735443 1078995003 /nfs/dbraw/zinc/99/50/03/1078995003.db2.gz IDAVDFVPHTWLFL-UHFFFAOYSA-N -1 0 411.426 2.477 20 0 HEADRM COc1ccc(CCC(=O)[N-]S(=O)(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000770737567 1078997040 /nfs/dbraw/zinc/99/70/40/1078997040.db2.gz XTGFTQOWFHLDGU-MRXNPFEDSA-N -1 0 412.508 2.083 20 0 HEADRM O=C(Cc1ccc(-n2cccn2)cc1)[N-]S(=O)(=O)c1c(Cl)nc2ccccn21 ZINC000746457650 1078998352 /nfs/dbraw/zinc/99/83/52/1078998352.db2.gz IZNOORPSGGTJKP-UHFFFAOYSA-N -1 0 415.862 2.221 20 0 HEADRM CCCCCCN(CCN1CCOCC1)CC1=Nc2ccccc2S(=O)(=O)[N-]1 ZINC000746457562 1078998560 /nfs/dbraw/zinc/99/85/60/1078998560.db2.gz IDLLKUJAMGZTDB-UHFFFAOYSA-N -1 0 408.568 2.223 20 0 HEADRM Cc1cc(C(=O)[N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(C)s1 ZINC000770741504 1078998811 /nfs/dbraw/zinc/99/88/11/1078998811.db2.gz AQWFUKSEXLCKMN-UHFFFAOYSA-N -1 0 400.865 2.468 20 0 HEADRM C[C@@H](C(=O)[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1F ZINC000770741709 1078999800 /nfs/dbraw/zinc/99/98/00/1078999800.db2.gz FDCKQOJWFUUZKW-SECBINFHSA-N -1 0 412.826 2.419 20 0 HEADRM CCc1ccccc1N1C[C@@H](C(=O)[N-]S(=O)(=O)Cc2ccc(Cl)nc2)CC1=O ZINC000746458753 1078999735 /nfs/dbraw/zinc/99/97/35/1078999735.db2.gz CQZGVAHNFPTFKP-HNNXBMFYSA-N -1 0 421.906 2.297 20 0 HEADRM O=C([N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)[C@H]1Cc2ccccc2S1 ZINC000770742887 1079001091 /nfs/dbraw/zinc/00/10/91/1079001091.db2.gz JRBOAFFWWIGRIJ-CQSZACIVSA-N -1 0 424.887 2.193 20 0 HEADRM CC(C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]S(=O)(=O)c1ccsc1 ZINC000766451343 1079008498 /nfs/dbraw/zinc/00/84/98/1079008498.db2.gz MKISKCHIRVBCQF-KRWDZBQOSA-N -1 0 419.528 2.418 20 0 HEADRM O=C([N-]S(=O)(=O)c1ccsc1)c1ccc(N2CCCS2(=O)=O)cc1Cl ZINC000766451684 1079008518 /nfs/dbraw/zinc/00/85/18/1079008518.db2.gz RMKNWDASLIWLBD-UHFFFAOYSA-N -1 0 420.921 2.060 20 0 HEADRM Cc1c(C(=O)[N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)cnn1-c1ccccc1 ZINC000746459968 1079002044 /nfs/dbraw/zinc/00/20/44/1079002044.db2.gz OVWCZZBQNXUYOO-UHFFFAOYSA-N -1 0 407.455 2.485 20 0 HEADRM COc1ccc(OCCC(=O)[N-]S(=O)(=O)c2cnn(-c3ccccc3)c2)cc1 ZINC000746459766 1079002845 /nfs/dbraw/zinc/00/28/45/1079002845.db2.gz LKYZEQCPJIOJKQ-UHFFFAOYSA-N -1 0 401.444 2.155 20 0 HEADRM CSc1ccc(C(=O)[N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)o1 ZINC000770748416 1079003503 /nfs/dbraw/zinc/00/35/03/1079003503.db2.gz KMQNDGGSSYODFO-UHFFFAOYSA-N -1 0 402.837 2.105 20 0 HEADRM CC(C)(C(=O)[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2)c1ccccc1 ZINC000770749348 1079003841 /nfs/dbraw/zinc/00/38/41/1079003841.db2.gz MCGKYSTZQWFSTG-UHFFFAOYSA-N -1 0 408.863 2.454 20 0 HEADRM COc1ccc(/C=C/C(=O)[N-]S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 ZINC000770750421 1079004735 /nfs/dbraw/zinc/00/47/35/1079004735.db2.gz QDOWXTVEBHOCTR-QPJJXVBHSA-N -1 0 422.846 2.198 20 0 HEADRM O=C(Cn1ccc2ccccc21)[N-]S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000770751354 1079005873 /nfs/dbraw/zinc/00/58/73/1079005873.db2.gz WESQYMKCBQMBIZ-UHFFFAOYSA-N -1 0 419.846 2.131 20 0 HEADRM COc1ccc([C@H]2[C@@H](C(=O)[N-]S(=O)(=O)c3ccsc3)CCC(=O)N2C)cc1 ZINC000766441299 1079006496 /nfs/dbraw/zinc/00/64/96/1079006496.db2.gz ZKYKRLRQGFOGKY-RDJZCZTQSA-N -1 0 408.501 2.171 20 0 HEADRM Cc1ccc(C(=O)N[C@H](C(=O)[N-]S(=O)(=O)Cc2ccc(Cl)nc2)C(C)C)cc1 ZINC000746459347 1079012159 /nfs/dbraw/zinc/01/21/59/1079012159.db2.gz AVYIPNKTCXLWIP-KRWDZBQOSA-N -1 0 423.922 2.444 20 0 HEADRM COc1cccc(S(=O)(=O)[N-]C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)c1 ZINC000746470722 1079020607 /nfs/dbraw/zinc/02/06/07/1079020607.db2.gz VTHVJDDNDQBZPO-MRXNPFEDSA-N -1 0 408.863 2.207 20 0 HEADRM COc1cccc(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)c1 ZINC000746466975 1079025880 /nfs/dbraw/zinc/02/58/80/1079025880.db2.gz MRNYJKUNCIUPRJ-LBPRGKRZSA-N -1 0 408.863 2.207 20 0 HEADRM COC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2cc(C)n(-c3nccs3)c2C)c1 ZINC000746468265 1079026558 /nfs/dbraw/zinc/02/65/58/1079026558.db2.gz XRFOBSPTIVRUHT-UHFFFAOYSA-N -1 0 419.484 2.456 20 0 HEADRM O=C(CCS(=O)(=O)[N-]C(=O)c1cccc(-n2cccn2)c1)OCc1ccccc1 ZINC000770811671 1079031036 /nfs/dbraw/zinc/03/10/36/1079031036.db2.gz MKTRXAJYJLFLSC-UHFFFAOYSA-N -1 0 413.455 2.065 20 0 HEADRM C[S@](=O)c1cccc(C(=O)[N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000770819137 1079031797 /nfs/dbraw/zinc/03/17/97/1079031797.db2.gz MSWJLYJZTVMBPZ-NRFANRHFSA-N -1 0 402.291 2.305 20 0 HEADRM Cc1cn(-c2ccccc2)nc1C(=O)[N-]S(=O)(=O)c1cncc(Br)c1 ZINC000770850652 1079037480 /nfs/dbraw/zinc/03/74/80/1079037480.db2.gz XPTVFFHNWNPUIQ-UHFFFAOYSA-N -1 0 421.276 2.457 20 0 HEADRM COC(=O)c1cccc(S(=O)(=O)[N-]C(=O)c2ncoc2-c2ccc(F)cc2)c1 ZINC000770852556 1079038943 /nfs/dbraw/zinc/03/89/43/1079038943.db2.gz DQWBDFGVKUFKNA-UHFFFAOYSA-N -1 0 404.375 2.386 20 0 HEADRM CC(C)(C(=O)[N-]S(=O)(=O)c1cccc2cnccc21)N1C(=O)c2ccccc2C1=O ZINC000770864365 1079044772 /nfs/dbraw/zinc/04/47/72/1079044772.db2.gz SBXLJUHZKAUJJH-UHFFFAOYSA-N -1 0 423.450 2.115 20 0 HEADRM CC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)CN2C(=O)CCc3ccccc32)c1 ZINC000766510241 1079046471 /nfs/dbraw/zinc/04/64/71/1079046471.db2.gz FJEATNQPUAUMJG-UHFFFAOYSA-N -1 0 420.874 2.327 20 0 HEADRM CC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)c1 ZINC000766510610 1079047690 /nfs/dbraw/zinc/04/76/90/1079047690.db2.gz IWYZLOWBUQNRQK-CQSZACIVSA-N -1 0 420.874 2.401 20 0 HEADRM COC(=O)[C@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)c2cc(C(C)=O)ccc2Cl)C1 ZINC000766510372 1079047984 /nfs/dbraw/zinc/04/79/84/1079047984.db2.gz HZADJSQLNMFFFN-STQMWFEESA-N -1 0 401.868 2.327 20 0 HEADRM CCc1c(C(=O)[N-]S(=O)(=O)c2cc(C)ccn2)cnn1-c1ccc(OC)cc1 ZINC000770870695 1079049352 /nfs/dbraw/zinc/04/93/52/1079049352.db2.gz GTVVPJHHBGSSDL-UHFFFAOYSA-N -1 0 400.460 2.265 20 0 HEADRM COC(=O)c1sccc1S(=O)(=O)[N-]C(=O)c1nn(-c2ccccc2)cc1C ZINC000770835520 1079052588 /nfs/dbraw/zinc/05/25/88/1079052588.db2.gz ZIXDPEITCVJJNJ-UHFFFAOYSA-N -1 0 405.457 2.148 20 0 HEADRM Cc1cccc2[nH]cc(CC(=O)[N-]S(=O)(=O)[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c21 ZINC000770891991 1079066689 /nfs/dbraw/zinc/06/66/89/1079066689.db2.gz DWEGOTHWARNPKI-OAHLLOKOSA-N -1 0 421.519 2.474 20 0 HEADRM CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)[N-]C(=O)c2ccn(C3CCCC3)n2)C1 ZINC000770891780 1079066711 /nfs/dbraw/zinc/06/67/11/1079066711.db2.gz UUWVMWSXRBMPKW-AWEZNQCLSA-N -1 0 412.512 2.067 20 0 HEADRM C[C@H](C(=O)[N-]S(=O)(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccccc1F ZINC000770880743 1079059077 /nfs/dbraw/zinc/05/90/77/1079059077.db2.gz HFMQPTHYHTZSBC-STQMWFEESA-N -1 0 400.472 2.385 20 0 HEADRM C[C@@H](OCc1ccccc1)C(=O)[N-]S(=O)(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000770889556 1079063972 /nfs/dbraw/zinc/06/39/72/1079063972.db2.gz OKZLLSQXVFGMFO-ZBFHGGJFSA-N -1 0 412.508 2.047 20 0 HEADRM CC(C)(C)OC(=O)N1CC[C@H](S(=O)(=O)[N-]C(=O)[C@H]2C[C@@]23CCc2ccccc23)C1 ZINC000770890244 1079064717 /nfs/dbraw/zinc/06/47/17/1079064717.db2.gz RRBULVZMXGAGMO-LUQKVYGDSA-N -1 0 420.531 2.346 20 0 HEADRM COc1ccc(/C=C/C(=O)[N-]S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000770890088 1079065068 /nfs/dbraw/zinc/06/50/68/1079065068.db2.gz DHLXDWCJQHBKIP-JCVNQNCUSA-N -1 0 410.492 2.164 20 0 HEADRM Cc1ccc(O[C@@H](C)C(=O)[N-]S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000770890947 1079065572 /nfs/dbraw/zinc/06/55/72/1079065572.db2.gz RZXQBQACVRJHPJ-HOCLYGCPSA-N -1 0 412.508 2.218 20 0 HEADRM Cc1ccc(C(=O)CCC(=O)[N-]S(=O)(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)cc1 ZINC000770890987 1079065804 /nfs/dbraw/zinc/06/58/04/1079065804.db2.gz SUYYXCVSYMAZMS-INIZCTEOSA-N -1 0 424.519 2.413 20 0 HEADRM CC(C)c1nc(C(=O)[N-]S(=O)(=O)[C@@H]2CCN(C(=O)OC(C)(C)C)C2)cs1 ZINC000770892014 1079066346 /nfs/dbraw/zinc/06/63/46/1079066346.db2.gz FMPBPRIKVNCLSE-LLVKDONJSA-N -1 0 403.526 2.336 20 0 HEADRM C[C@@H]1CCCC[C@@H]1OCC(=O)[N-]S(=O)(=O)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000770894739 1079068214 /nfs/dbraw/zinc/06/82/14/1079068214.db2.gz SAIFFCREOVMOFO-ILXRZTDVSA-N -1 0 404.529 2.037 20 0 HEADRM C[C@@H]1CCCC[C@@H]1OCC(=O)[N-]S(=O)(=O)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000770894740 1079068223 /nfs/dbraw/zinc/06/82/23/1079068223.db2.gz SAIFFCREOVMOFO-KFWWJZLASA-N -1 0 404.529 2.037 20 0 HEADRM C[S@](=O)c1cccc(C(=O)[N-]S(=O)(=O)Cc2ccccc2Br)c1 ZINC000770900521 1079070289 /nfs/dbraw/zinc/07/02/89/1079070289.db2.gz WEPPSIGJMVOYCY-QFIPXVFZSA-N -1 0 416.318 2.446 20 0 HEADRM CC(C)S(=O)(=O)c1cccc(C(=O)[N-]S(=O)(=O)CCCC(F)(F)F)c1 ZINC000770905596 1079072278 /nfs/dbraw/zinc/07/22/78/1079072278.db2.gz WVOKAMJBWQZEFT-UHFFFAOYSA-N -1 0 401.428 2.271 20 0 HEADRM CCOc1ccccc1S(=O)(=O)[N-]C(=O)c1cccc(S(=O)(=O)C(C)C)c1 ZINC000770913359 1079075087 /nfs/dbraw/zinc/07/50/87/1079075087.db2.gz FNZMZJADBWTTQB-UHFFFAOYSA-N -1 0 411.501 2.386 20 0 HEADRM CCO[C@H]1C[C@H](OC(=O)c2ccc3c(c2)[n-]c(=S)n(C)c3=O)C12CCOCC2 ZINC000770988292 1079096648 /nfs/dbraw/zinc/09/66/48/1079096648.db2.gz JXPZJGFLWXFTBV-HOTGVXAUSA-N -1 0 404.488 2.353 20 0 HEADRM CCOC(=O)NCc1ccc(S(=O)(=O)[N-]C(=O)c2cnn(CC(C)C)c2C)cc1 ZINC000766613221 1079170067 /nfs/dbraw/zinc/17/00/67/1079170067.db2.gz ISIOYLJHVWBRRP-UHFFFAOYSA-N -1 0 422.507 2.212 20 0 HEADRM Cc1c(C(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2F)cnn1C1CCOCC1 ZINC000766626642 1079203458 /nfs/dbraw/zinc/20/34/58/1079203458.db2.gz VJHJPPNHDQYZLN-UHFFFAOYSA-N -1 0 401.847 2.454 20 0 HEADRM CCCn1c(=O)[nH]c2cc(S(=O)(=O)[N-]C(=O)c3cnn(CC(C)C)c3C)ccc21 ZINC000766618469 1079204723 /nfs/dbraw/zinc/20/47/23/1079204723.db2.gz QLKRWZZVRUOJCC-UHFFFAOYSA-N -1 0 419.507 2.432 20 0 HEADRM CS(=O)(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2cccc([C@H]3CCCOC3)c2)cc1 ZINC000766650935 1079219487 /nfs/dbraw/zinc/21/94/87/1079219487.db2.gz VQOQOTDEFDKLHN-INIZCTEOSA-N -1 0 423.512 2.103 20 0 HEADRM O=C([N-]OCC(F)(F)F)C(=O)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1 ZINC000766656164 1079228518 /nfs/dbraw/zinc/22/85/18/1079228518.db2.gz CLLDGBGJPXNHFH-UHFFFAOYSA-N -1 0 422.425 2.483 20 0 HEADRM O=C([N-]OCC(F)(F)F)C(=O)Nc1cccc(C(=O)N2CCc3ccccc32)c1 ZINC000766657491 1079230484 /nfs/dbraw/zinc/23/04/84/1079230484.db2.gz MROSVLQIKXOGMU-UHFFFAOYSA-N -1 0 407.348 2.438 20 0 HEADRM O=C([N-]OCC(F)(F)F)C(=O)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000766658719 1079231643 /nfs/dbraw/zinc/23/16/43/1079231643.db2.gz MVBSJWKESQQKOI-UHFFFAOYSA-N -1 0 407.304 2.036 20 0 HEADRM CCOc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N(c3c(F)cccc3F)C2)cc1 ZINC000771251672 1079243534 /nfs/dbraw/zinc/24/35/34/1079243534.db2.gz HEOLJRSTXPWTET-LBPRGKRZSA-N -1 0 424.425 2.222 20 0 HEADRM Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H]2CC(=O)N(c3c(F)cccc3F)C2)c(F)c1 ZINC000771282538 1079239373 /nfs/dbraw/zinc/23/93/73/1079239373.db2.gz NJNYKUGXMICFMO-NSHDSACASA-N -1 0 412.389 2.270 20 0 HEADRM O=C(CCC(=O)N1CCC(c2ccccc2)=N1)[N-]S(=O)(=O)CCCC(F)(F)F 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