smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1ccccc1-c1n[n-]c(=S)n1C[C@@H]1CCCO1 ZINC000002485031 619075475 /nfs/dbraw/zinc/07/54/75/619075475.db2.gz SOZOYIAQTHJUCY-VIFPVBQESA-N -1 1 279.340 2.926 50 0 CFAAMM Cc1cccc(C)c1N=C1NC(=O)C(CC(=O)[O-])S1 ZINC000005932116 346213722 /nfs/dbraw/zinc/21/37/22/346213722.db2.gz SSBQZEULFWYSME-VIFPVBQESA-N -1 1 278.333 2.838 50 0 CFAAMM CC(=O)C1=C([O-])CC(c2ccc(Cl)cc2)CC1=O ZINC000100239019 185709801 /nfs/dbraw/zinc/70/98/01/185709801.db2.gz KDOCVXNHAYWJIJ-UHFFFAOYSA-N -1 1 264.708 2.561 50 0 CFAAMM O=C(Cn1ncc2ccccc21)Nc1c([O-])cccc1F ZINC000076083470 347119528 /nfs/dbraw/zinc/11/95/28/347119528.db2.gz FXGNRPSELLBVMJ-UHFFFAOYSA-N -1 1 285.278 2.520 50 0 CFAAMM CCS[C@H]1CC[C@@H](NC(=O)c2ccc([O-])cc2F)C1 ZINC000164281257 348037027 /nfs/dbraw/zinc/03/70/27/348037027.db2.gz MOCADNIPWPVMHJ-KOLCDFICSA-N -1 1 283.368 2.935 50 0 CFAAMM Cc1nc(C(=O)[N-]c2nnc(-c3ccsc3)s2)co1 ZINC000170600245 348056149 /nfs/dbraw/zinc/05/61/49/348056149.db2.gz IBVGNPNQJWDEAJ-UHFFFAOYSA-N -1 1 292.345 2.815 50 0 CFAAMM CC1(C)CN(C(=O)c2ccc(Cl)cc2[O-])CC[C@]1(C)O ZINC000091808626 180260627 /nfs/dbraw/zinc/26/06/27/180260627.db2.gz FPYBLMYMVNCEDR-HNNXBMFYSA-N -1 1 297.782 2.669 50 0 CFAAMM C[C@@H](c1nc2ccccc2s1)N(C)CCC(=O)[O-] ZINC000106061021 186100497 /nfs/dbraw/zinc/10/04/97/186100497.db2.gz GFKLCQATXNLCOV-VIFPVBQESA-N -1 1 264.350 2.764 50 0 CFAAMM CC(C)(C)OC(=O)N1CCCC[C@@H]1c1[nH]ncc1C(=O)[O-] ZINC000685939227 541450867 /nfs/dbraw/zinc/45/08/67/541450867.db2.gz YPGJCMXUHQTUGZ-SNVBAGLBSA-N -1 1 295.339 2.570 50 0 CFAAMM COc1ccc(C[N-]C(=O)C(Cl)(Cl)Cl)cc1 ZINC000000068257 371521798 /nfs/dbraw/zinc/52/17/98/371521798.db2.gz RGHIABQAGTVHJA-UHFFFAOYSA-N -1 1 282.554 2.682 50 0 CFAAMM Cc1ccc(C)c(NC(=O)[N-]C(=O)C(F)(F)F)c1 ZINC000000081866 371524831 /nfs/dbraw/zinc/52/48/31/371524831.db2.gz HQUDJUVHRZCLQA-UHFFFAOYSA-N -1 1 260.215 2.514 50 0 CFAAMM Cc1ccc(C)c(NC([O-])=NC(=O)C(F)(F)F)c1 ZINC000000081866 371524840 /nfs/dbraw/zinc/52/48/40/371524840.db2.gz HQUDJUVHRZCLQA-UHFFFAOYSA-N -1 1 260.215 2.514 50 0 CFAAMM CCOC(=O)c1nn(-c2ccc(F)c(Cl)c2)cc1[O-] ZINC000000102715 371531673 /nfs/dbraw/zinc/53/16/73/371531673.db2.gz AKXDGFBQXRIHFZ-UHFFFAOYSA-N -1 1 284.674 2.547 50 0 CFAAMM O=C1C[C@@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21 ZINC000000156701 371544672 /nfs/dbraw/zinc/54/46/72/371544672.db2.gz FTVWIRXFELQLPI-ZDUSSCGKSA-N -1 1 272.256 2.510 50 0 in-man,metabolite CFAAMM Cc1cc(C)c(S(=O)(=O)[N-]c2cccnc2)c(C)c1 ZINC000000243994 371568246 /nfs/dbraw/zinc/56/82/46/371568246.db2.gz JDFIADVUVMFFAI-UHFFFAOYSA-N -1 1 276.361 2.808 50 0 CFAAMM COc1cc([N-]S(=O)(=O)c2ccccc2)ccc1C ZINC000000393735 371603074 /nfs/dbraw/zinc/60/30/74/371603074.db2.gz GGZYSBYGWRUFBM-UHFFFAOYSA-N -1 1 277.345 2.804 50 0 CFAAMM COc1cccc(S(=O)(=O)[N-]c2cccc(C)c2)c1 ZINC000000464454 371621403 /nfs/dbraw/zinc/62/14/03/371621403.db2.gz IHTWAARDOHCHCM-UHFFFAOYSA-N -1 1 277.345 2.804 50 0 CFAAMM COc1ccc(S(=O)(=O)[N-]c2cccnc2)c(C)c1C ZINC000000807556 371651106 /nfs/dbraw/zinc/65/11/06/371651106.db2.gz PQIAKGWKDUHWHP-UHFFFAOYSA-N -1 1 292.360 2.508 50 0 CFAAMM COc1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000001690683 371698777 /nfs/dbraw/zinc/69/87/77/371698777.db2.gz XOUNLRMUWHWJGH-UHFFFAOYSA-N -1 1 277.345 2.804 50 0 CFAAMM CCCc1n[n-]c(=S)n1CC(=O)NC1CCCCCC1 ZINC000014129373 372060557 /nfs/dbraw/zinc/06/05/57/372060557.db2.gz PFJHLBJSGXVTHD-UHFFFAOYSA-N -1 1 296.440 2.732 50 0 CFAAMM O=C1c2ccc([O-])c(O)c2O/C1=C\c1ccccc1 ZINC000013487303 372030673 /nfs/dbraw/zinc/03/06/73/372030673.db2.gz WNEHQGPJZOGLMM-WQLSENKSSA-N -1 1 254.241 2.714 50 0 CFAAMM Nc1cc(=O)[n-]c(SCc2cccc3ccccc32)n1 ZINC000013110324 372014712 /nfs/dbraw/zinc/01/47/12/372014712.db2.gz JYOQBUHQQIXBSZ-UHFFFAOYSA-N -1 1 283.356 2.798 50 0 CFAAMM Cc1cc(=O)[n-]c(SCC(=O)c2ccc(F)c(C)c2)n1 ZINC000017835747 372136229 /nfs/dbraw/zinc/13/62/29/372136229.db2.gz RJRJMZICEMMFAZ-UHFFFAOYSA-N -1 1 292.335 2.501 50 0 CFAAMM O=c1ccnc(SCc2cccc(Cl)c2)[n-]1 ZINC000018177449 372142991 /nfs/dbraw/zinc/14/29/91/372142991.db2.gz UEMPBVRLSSESEL-UHFFFAOYSA-N -1 1 252.726 2.716 50 0 CFAAMM COc1cc(C=C2SC(=S)[N-]C2=O)cc(OC)c1O ZINC000017024263 372126193 /nfs/dbraw/zinc/12/61/93/372126193.db2.gz PCIQZJDFKLRXIO-UITAMQMPSA-N -1 1 297.357 2.739 50 0 CFAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1F ZINC000032498072 372441632 /nfs/dbraw/zinc/44/16/32/372441632.db2.gz KGJGPQDXZQCPLX-UHFFFAOYSA-N -1 1 295.335 2.944 50 0 CFAAMM COc1ccc(Cl)cc1CN1CCC[C@@H](C(=O)[O-])C1 ZINC000033652894 372498030 /nfs/dbraw/zinc/49/80/30/372498030.db2.gz UBUSDONJUREROT-SNVBAGLBSA-N -1 1 283.755 2.645 50 0 CFAAMM O=C([O-])CNCc1ccc(-c2cccc(Cl)c2)o1 ZINC000041689140 372856799 /nfs/dbraw/zinc/85/67/99/372856799.db2.gz BRDDOQXDSXEDBI-UHFFFAOYSA-N -1 1 265.696 2.774 50 0 CFAAMM CN(C)c1c(F)cc(NC(=O)c2ccccc2[O-])cc1F ZINC000054633905 373528146 /nfs/dbraw/zinc/52/81/46/373528146.db2.gz SVBHITYVAWUTHR-UHFFFAOYSA-N -1 1 292.285 2.989 50 0 CFAAMM Cc1cccc(NC(=O)c2cc3ccc([O-])cc3oc2=N)n1 ZINC000057523836 373595892 /nfs/dbraw/zinc/59/58/92/373595892.db2.gz VLBIUAPLHMVUKI-UHFFFAOYSA-N -1 1 295.298 2.574 50 0 CFAAMM O=C([O-])CCCN1CCO[C@H](c2ccc(Cl)cc2)C1 ZINC000071762838 374220777 /nfs/dbraw/zinc/22/07/77/374220777.db2.gz KPTBEAUMGAPYSD-ZDUSSCGKSA-N -1 1 283.755 2.578 50 0 CFAAMM O=C([O-])C[C@H]1CCN(Cc2c(F)cccc2Cl)C1 ZINC000089714363 374941285 /nfs/dbraw/zinc/94/12/85/374941285.db2.gz BSZSFAATMTVXEG-SECBINFHSA-N -1 1 271.719 2.776 50 0 CFAAMM O=C([O-])CC[C@@H]1CCCC[N@H+]1Cc1ccccc1C(=O)[O-] ZINC000097213328 375540943 /nfs/dbraw/zinc/54/09/43/375540943.db2.gz KSYBTPNMLBPCCC-ZDUSSCGKSA-N -1 1 291.347 2.604 50 0 CFAAMM Cc1noc(C)c1[C@H](C)NC(=O)c1c([O-])cccc1F ZINC000124523755 377058221 /nfs/dbraw/zinc/05/82/21/377058221.db2.gz LBFYNOCYRBOBOQ-ZETCQYMHSA-N -1 1 278.283 2.627 50 0 CFAAMM COc1ccc2c(c1)CCC[C@@H]2NC(=O)c1cncc([O-])c1 ZINC000264861698 190139717 /nfs/dbraw/zinc/13/97/17/190139717.db2.gz PJQLZOCFHQACHG-INIZCTEOSA-N -1 1 298.342 2.603 50 0 CFAAMM CCOCSc1nc(-c2ccccc2)c(C)c(=O)[n-]1 ZINC000163950372 378998807 /nfs/dbraw/zinc/99/88/07/378998807.db2.gz VHQANUWKJIOGQJ-UHFFFAOYSA-N -1 1 276.361 2.831 50 0 CFAAMM O=C([O-])c1cc(Br)c(O)c(Br)c1 ZINC000000056596 304220846 /nfs/dbraw/zinc/22/08/46/304220846.db2.gz PHWAJJWKNLWZGJ-UHFFFAOYSA-N -1 1 295.914 2.615 50 0 in-vitro CFAAMM CC1(CNC(=O)c2ccc(Cl)cc2[O-])CCOCC1 ZINC000215173770 382777792 /nfs/dbraw/zinc/77/77/92/382777792.db2.gz JDSVIYHOEZDQRI-UHFFFAOYSA-N -1 1 283.755 2.592 50 0 CFAAMM O=C([O-])c1ccccc1C=NNc1ncnc2ccccc21 ZINC000252477632 383410407 /nfs/dbraw/zinc/41/04/07/383410407.db2.gz RQKISKWDLYBFGZ-UHFFFAOYSA-N -1 1 292.298 2.774 50 0 CFAAMM O=C([O-])c1ccc([C@H]2CCCN(Cc3ncccn3)C2)cc1 ZINC000095362259 184952958 /nfs/dbraw/zinc/95/29/58/184952958.db2.gz WARXIDXINJFIAG-HNNXBMFYSA-N -1 1 297.358 2.554 50 0 CFAAMM O=C([O-])CCN1CCc2ccccc2[C@H]1c1ccncc1 ZINC000002456163 393453782 /nfs/dbraw/zinc/45/37/82/393453782.db2.gz UZNOTGVPJYCZSU-QGZVFWFLSA-N -1 1 282.343 2.504 50 0 CFAAMM CCc1ccc(C(=O)CSc2nc(C)cc(=O)[n-]2)cc1 ZINC000005013161 170055293 /nfs/dbraw/zinc/05/52/93/170055293.db2.gz PNLBLVFGFWOTCI-UHFFFAOYSA-N -1 1 288.372 2.616 50 0 CFAAMM CCc1c(C)nc(SCc2ccccc2)[n-]c1=O ZINC000005021599 170056738 /nfs/dbraw/zinc/05/67/38/170056738.db2.gz MFYDWLSBVJNFNK-UHFFFAOYSA-N -1 1 260.362 2.933 50 0 CFAAMM COCCn1c(=S)[n-]nc1-c1c[nH]c2ccccc21 ZINC000005981728 170165517 /nfs/dbraw/zinc/16/55/17/170165517.db2.gz KKUPRNIYWHCGCL-UHFFFAOYSA-N -1 1 274.349 2.735 50 0 CFAAMM COc1ccc(-c2nc(-c3ncccc3C)no2)c([O-])c1 ZINC000006718056 170231829 /nfs/dbraw/zinc/23/18/29/170231829.db2.gz VPEGQSSUJCNTAN-UHFFFAOYSA-N -1 1 283.287 2.821 50 0 CFAAMM COc1ccccc1CNCc1ccc(C(=O)[O-])s1 ZINC000006806464 170245200 /nfs/dbraw/zinc/24/52/00/170245200.db2.gz YUZDHOMBWNZAGB-UHFFFAOYSA-N -1 1 277.345 2.745 50 0 CFAAMM O=S(=O)([N-]c1cccc(F)c1)c1cccc(F)c1 ZINC000007402278 170282690 /nfs/dbraw/zinc/28/26/90/170282690.db2.gz XXRUTQNQCACWSI-UHFFFAOYSA-N -1 1 269.272 2.766 50 0 CFAAMM O=C([O-])[C@H]1CCCN1Cc1c(F)cccc1Cl ZINC000008376700 170333978 /nfs/dbraw/zinc/33/39/78/170333978.db2.gz HXUFLQVOSWNWOG-LLVKDONJSA-N -1 1 257.692 2.528 50 0 CFAAMM CC(C)COc1cc(=O)[n-]c(SCC(C)C)n1 ZINC000008579001 170341966 /nfs/dbraw/zinc/34/19/66/170341966.db2.gz NECLRDALZRBRGA-UHFFFAOYSA-N -1 1 256.371 2.553 50 0 CFAAMM CC[C@@H](Sc1nc2ccc(C)cc2[nH]1)C(=O)[O-] ZINC000008579438 170341988 /nfs/dbraw/zinc/34/19/88/170341988.db2.gz VEERFSCCRPWLDF-SNVBAGLBSA-N -1 1 250.323 2.827 50 0 CFAAMM O=c1[n-]c(=S)c2c(n1Cc1cccs1)CCC2 ZINC000008737568 170352941 /nfs/dbraw/zinc/35/29/41/170352941.db2.gz NJWXOCUFKPNRCH-UHFFFAOYSA-N -1 1 264.375 2.504 50 0 CFAAMM Cc1cc(=O)[n-]c(SCCCOc2ccc(F)cc2)n1 ZINC000008828773 170356512 /nfs/dbraw/zinc/35/65/12/170356512.db2.gz LHEODGXMWJRTNU-UHFFFAOYSA-N -1 1 294.351 2.779 50 0 CFAAMM Cc1cc(=O)[n-]c(SC[C@H]2CC2(Cl)Cl)n1 ZINC000009143520 170364896 /nfs/dbraw/zinc/36/48/96/170364896.db2.gz KXNWNQJQXGFQKX-ZCFIWIBFSA-N -1 1 265.165 2.777 50 0 CFAAMM CCCS(=O)(=O)[N-]c1sc(C)nc1CC(C)C ZINC000284647838 196103560 /nfs/dbraw/zinc/10/35/60/196103560.db2.gz CZITXSOYUJAHJI-UHFFFAOYSA-N -1 1 276.427 2.802 50 0 CFAAMM Cc1ccc(CN[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])o1 ZINC000040744695 174391430 /nfs/dbraw/zinc/39/14/30/174391430.db2.gz BHESCHVZRPSWPS-MRXNPFEDSA-N -1 1 298.342 2.855 50 0 CFAAMM Cc1cc(CNC(=O)c2cc3ccccc3cc2[O-])on1 ZINC000044572217 175209684 /nfs/dbraw/zinc/20/96/84/175209684.db2.gz VZVLHQVQBKITGN-UHFFFAOYSA-N -1 1 282.299 2.772 50 0 CFAAMM CCCc1cc(=O)[n-]c(SCc2csc(C)n2)n1 ZINC000071877658 176286508 /nfs/dbraw/zinc/28/65/08/176286508.db2.gz DXYGDLRJKCDVEC-UHFFFAOYSA-N -1 1 281.406 2.780 50 0 CFAAMM CN(C)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000071890282 176290779 /nfs/dbraw/zinc/29/07/79/176290779.db2.gz FKCDYEPEOLRGJL-UHFFFAOYSA-N -1 1 276.361 2.553 50 0 CFAAMM O=S(=O)([N-]c1ccc(F)cc1)c1cc(F)cc(F)c1 ZINC000016101079 280339162 /nfs/dbraw/zinc/33/91/62/280339162.db2.gz COISCKKISJQQOH-UHFFFAOYSA-N -1 1 287.262 2.905 50 0 CFAAMM COc1ccc2nc(-c3ccc(Cl)cn3)[n-]c(=O)c2c1 ZINC000089467028 327170269 /nfs/dbraw/zinc/17/02/69/327170269.db2.gz JFEFOVRMJPHTMY-UHFFFAOYSA-N -1 1 287.706 2.647 50 0 CFAAMM O=C(N[C@H](C(F)F)C1CC1)c1ncc2ccccc2c1[O-] ZINC000888092949 619127693 /nfs/dbraw/zinc/12/76/93/619127693.db2.gz QDLHFCQKCKZMAR-NSHDSACASA-N -1 1 292.285 2.714 50 0 CFAAMM CC(C)c1nnc([N-]C(=O)c2coc(CC3CC3)n2)s1 ZINC000184302001 625586398 /nfs/dbraw/zinc/58/63/98/625586398.db2.gz JTZZMMBCJFCVGV-UHFFFAOYSA-N -1 1 292.364 2.854 50 0 CFAAMM O=C([O-])CSc1nc2ccc3ccccc3c2[nH]1 ZINC000000407660 346204973 /nfs/dbraw/zinc/20/49/73/346204973.db2.gz GALMULHUYNYNQP-UHFFFAOYSA-N -1 1 258.302 2.893 50 0 CFAAMM CCC(NCc1ccc(C)cc1)=C1SC(=S)[N-]C1=O ZINC000006620559 346215100 /nfs/dbraw/zinc/21/51/00/346215100.db2.gz VAYHQTHVJIEXEY-VAWYXSNFSA-N -1 1 292.429 2.854 50 0 CFAAMM Cc1cc(=O)[n-]c(NN=Cc2ccc(Cl)cc2)n1 ZINC000008619262 346224731 /nfs/dbraw/zinc/22/47/31/346224731.db2.gz VHROUCLVTSMYCM-UHFFFAOYSA-N -1 1 262.700 2.590 50 0 CFAAMM CCS[C@@H]1CC[C@@H](NC(=O)c2ccc([O-])cc2F)C1 ZINC000164281142 348037184 /nfs/dbraw/zinc/03/71/84/348037184.db2.gz MOCADNIPWPVMHJ-MWLCHTKSSA-N -1 1 283.368 2.935 50 0 CFAAMM O=C([O-])CCN1CCSC[C@H]1c1ccc(Cl)cc1 ZINC000238161137 304053299 /nfs/dbraw/zinc/05/32/99/304053299.db2.gz YYSYAUSWCKKILA-LBPRGKRZSA-N -1 1 285.796 2.905 50 0 CFAAMM Cc1c(C=C2SC(=O)[N-]C2=O)c2ccccc2n1C ZINC000016955730 291481500 /nfs/dbraw/zinc/48/15/00/291481500.db2.gz OJULKAVNSDAGIW-GHXNOFRVSA-N -1 1 272.329 2.811 50 0 CFAAMM O=C1C[C@H](c2ccc(O)cc2)Oc2cc([O-])cc(O)c21 ZINC000000001785 371507802 /nfs/dbraw/zinc/50/78/02/371507802.db2.gz FTVWIRXFELQLPI-CYBMUJFWSA-N -1 1 272.256 2.510 50 0 biogenic,in-vitro CFAAMM O=c1cccc2oc(-c3cccc(O)c3)cc([O-])c1-2 ZINC000000038934 371513270 /nfs/dbraw/zinc/51/32/70/371513270.db2.gz SZMQXDYEGKRZDG-UHFFFAOYSA-N -1 1 254.241 2.871 50 0 CFAAMM COc1ccccc1CC(=O)c1ccc([O-])cc1O ZINC000000141044 371541570 /nfs/dbraw/zinc/54/15/70/371541570.db2.gz MNDXXAUUVUMRBM-UHFFFAOYSA-N -1 1 258.273 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COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)c([O-])c1 ZINC000012749442 371984233 /nfs/dbraw/zinc/98/42/33/371984233.db2.gz WEZXUCHLYDFVPU-UHFFFAOYSA-N -1 1 285.299 2.856 50 0 CFAAMM Cc1cc(=O)[n-]c(SCc2cccc(F)c2)n1 ZINC000013142594 372016284 /nfs/dbraw/zinc/01/62/84/372016284.db2.gz COBGMWZHJQWVIG-UHFFFAOYSA-N -1 1 250.298 2.510 50 0 CFAAMM Cc1[n-]c(C(Cl)(Cl)Cl)nc2nccc(=O)c1-2 ZINC000013544821 372031979 /nfs/dbraw/zinc/03/19/79/372031979.db2.gz WDWBUIXAMXDCOX-UHFFFAOYSA-N -1 1 278.526 2.866 50 0 CFAAMM Nc1ccc(-c2cc(=O)n(Cc3ccccc3)[n-]2)cc1 ZINC000018192807 372143204 /nfs/dbraw/zinc/14/32/04/372143204.db2.gz IMJXAYTUUMHHHX-UHFFFAOYSA-N -1 1 265.316 2.886 50 0 CFAAMM Cc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[n-]3)nc2c1 ZINC000018285801 372144941 /nfs/dbraw/zinc/14/49/41/372144941.db2.gz BYZNOMUZAWIDAN-UHFFFAOYSA-N -1 1 295.346 2.690 50 0 CFAAMM Cc1oc(-c2ccccc2)nc1C(=O)[N-]c1nncs1 ZINC000022704883 372245611 /nfs/dbraw/zinc/24/56/11/372245611.db2.gz JPRRFANVWDABQJ-UHFFFAOYSA-N -1 1 286.316 2.754 50 0 CFAAMM CCn1c(CC(=O)Nc2cccc(C)c2C)n[n-]c1=S ZINC000048513519 373194178 /nfs/dbraw/zinc/19/41/78/373194178.db2.gz FQXDOZGXARKZFV-UHFFFAOYSA-N -1 1 290.392 2.759 50 0 CFAAMM Cc1cccc(NC(=O)c2cnc3nc(C)ccc3c2[O-])c1 ZINC000049002127 373248124 /nfs/dbraw/zinc/24/81/24/373248124.db2.gz FQASGMWRLBCVKF-UHFFFAOYSA-N -1 1 293.326 2.792 50 0 CFAAMM O=c1nc(-c2ncccn2)[n-]c2sc3c(c21)CCCCC3 ZINC000054752965 373528336 /nfs/dbraw/zinc/52/83/36/373528336.db2.gz KFNWQFXQXIJPJW-UHFFFAOYSA-N -1 1 298.371 2.711 50 0 CFAAMM Cc1ccsc1CN(C)Cc1ncccc1C(=O)[O-] ZINC000065404758 373866893 /nfs/dbraw/zinc/86/68/93/373866893.db2.gz UPOCLYKEWMOSGH-UHFFFAOYSA-N -1 1 276.361 2.782 50 0 CFAAMM Cc1ccc2c([O-])c(C(=O)N3CCCCCC3)cnc2n1 ZINC000075473001 374483680 /nfs/dbraw/zinc/48/36/80/374483680.db2.gz BUSQVTKNJGYAJC-UHFFFAOYSA-N -1 1 285.347 2.660 50 0 CFAAMM Cc1ccc2c(n1)[n-]cc(C(=O)N1CCCCCC1)c2=O ZINC000075473001 374483684 /nfs/dbraw/zinc/48/36/84/374483684.db2.gz BUSQVTKNJGYAJC-UHFFFAOYSA-N -1 1 285.347 2.660 50 0 CFAAMM CC(C)CCC[C@H](C)[N-]S(=O)(=O)c1nccs1 ZINC000089821147 374958010 /nfs/dbraw/zinc/95/80/10/374958010.db2.gz SYEUVGHGTSJNDT-JTQLQIEISA-N -1 1 276.427 2.636 50 0 CFAAMM O=C(Cc1ccc(Cl)nc1)Nc1c([O-])cccc1F ZINC000095404304 375433520 /nfs/dbraw/zinc/43/35/20/375433520.db2.gz GTLOZRVVRYKOGR-UHFFFAOYSA-N -1 1 280.686 2.761 50 0 CFAAMM O=C(c1ccccc1[O-])N1CCCc2ccccc21 ZINC000000437237 296262288 /nfs/dbraw/zinc/26/22/88/296262288.db2.gz HHZOVXBJTUNZOD-UHFFFAOYSA-N -1 1 253.301 2.985 50 0 CFAAMM O=C(N[C@@H]1COC2(CCCC2)C1)c1ccc(Cl)cc1[O-] ZINC000221325573 382798122 /nfs/dbraw/zinc/79/81/22/382798122.db2.gz HUJNXJTUGALPPG-NSHDSACASA-N -1 1 295.766 2.877 50 0 CFAAMM O=C([O-])c1c[nH]c2c(Cl)cc(Cl)cc2c1=O ZINC000006622453 304278862 /nfs/dbraw/zinc/27/88/62/304278862.db2.gz MWYNRQAQJXKFLD-UHFFFAOYSA-N -1 1 258.060 2.945 50 0 CFAAMM O=C(O)c1c[n-]c2c(Cl)cc(Cl)cc2c1=O ZINC000006622453 304278863 /nfs/dbraw/zinc/27/88/63/304278863.db2.gz MWYNRQAQJXKFLD-UHFFFAOYSA-N -1 1 258.060 2.945 50 0 CFAAMM C[C@H]1CCCN(c2n[n-]c(=S)n2Cc2ccco2)C1 ZINC000012505202 393474088 /nfs/dbraw/zinc/47/40/88/393474088.db2.gz ARVQLMNXLWUMIX-JTQLQIEISA-N -1 1 278.381 2.818 50 0 CFAAMM CCN(C(=O)c1ncccc1[O-])[C@H]1CCCc2cccnc21 ZINC000195577418 397612131 /nfs/dbraw/zinc/61/21/31/397612131.db2.gz BJNIJEFGUSYVKQ-ZDUSSCGKSA-N -1 1 297.358 2.722 50 0 CFAAMM [O-]c1cccc(I)c1Br ZINC000038531609 296592716 /nfs/dbraw/zinc/59/27/16/296592716.db2.gz QJLSNAHXGXLMLR-UHFFFAOYSA-N -1 1 298.905 2.759 50 0 CFAAMM C[C@@H]1C=CC[C@@H]2C(=O)N(c3cc(Cl)ccc3[O-])C(=O)[C@@H]21 ZINC000018241177 287191342 /nfs/dbraw/zinc/19/13/42/287191342.db2.gz JKYGQEBBBWTAHT-DFAYQTQMSA-N -1 1 291.734 2.747 50 0 CFAAMM Cc1ccccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000007052900 170264577 /nfs/dbraw/zinc/26/45/77/170264577.db2.gz YCIIJXILKKHFQF-UHFFFAOYSA-N -1 1 265.309 2.935 50 0 CFAAMM CN(CC(=O)c1ccc([O-])cc1)C(=O)C[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000067695740 175785517 /nfs/dbraw/zinc/78/55/17/175785517.db2.gz MFIJDLIXTFYDAP-SNPRPXQTSA-N -1 1 299.370 2.636 50 0 CFAAMM COc1cccc([N-]S(=O)(=O)c2ccccc2C)c1 ZINC000071289425 176110358 /nfs/dbraw/zinc/11/03/58/176110358.db2.gz ZSAZYLQDNLETGT-UHFFFAOYSA-N -1 1 277.345 2.804 50 0 CFAAMM CC(=O)c1ccc([O-])c(CSC2=NCCS2)c1 ZINC000003284934 527320077 /nfs/dbraw/zinc/32/00/77/527320077.db2.gz ROZDXHDMPJOOKE-UHFFFAOYSA-N -1 1 267.375 2.931 50 0 CFAAMM [O-]c1cc(-n2c3ccccc3nc2CO)cc(F)c1F ZINC000065398774 527642034 /nfs/dbraw/zinc/64/20/34/527642034.db2.gz OUOOCAYVNGZRIE-UHFFFAOYSA-N -1 1 276.242 2.502 50 0 CFAAMM CCCS(=O)(=O)[N-]c1cc(-c2ccccc2C)[nH]n1 ZINC000096494515 528814217 /nfs/dbraw/zinc/81/42/17/528814217.db2.gz PEFSOPVXCSKLJI-UHFFFAOYSA-N -1 1 279.365 2.537 50 0 CFAAMM Cc1ccc(-c2cc3c4n[n-]c(=S)n4ccn3n2)c(C)c1 ZINC000263615879 623862471 /nfs/dbraw/zinc/86/24/71/623862471.db2.gz FRWCPTGYJOMPRZ-UHFFFAOYSA-N -1 1 295.371 2.950 50 0 CFAAMM CCOc1ccc(CC(=O)c2ccc([O-])cc2O)cc1 ZINC000000472507 651108531 /nfs/dbraw/zinc/10/85/31/651108531.db2.gz CCSSGESPLNMCLD-UHFFFAOYSA-N -1 1 272.300 2.922 50 0 CFAAMM Cc1cc(C([O-])=C[S@](=O)c2ccccc2)cc(C)c1O ZINC000005361924 230369485 /nfs/dbraw/zinc/36/94/85/230369485.db2.gz WWAQTBGXQXOKOL-HXUWFJFHSA-N -1 1 288.368 3.000 50 0 CFAAMM Cc1nc(C)c(C(=O)Nc2ccc(Cl)cc2[O-])o1 ZINC000095974010 185050363 /nfs/dbraw/zinc/05/03/63/185050363.db2.gz KOHMMHVKXHPHOA-UHFFFAOYSA-N -1 1 266.684 2.903 50 0 CFAAMM CN(CCC(F)(F)F)C(=O)c1c([O-])cnc2ccccc21 ZINC000095978375 185051918 /nfs/dbraw/zinc/05/19/18/185051918.db2.gz SDRADNXKMINNAQ-UHFFFAOYSA-N -1 1 298.264 2.965 50 0 CFAAMM C[C@H]([N-]C(=O)C(F)(F)Cl)c1ccc(-n2ccnc2)cc1 ZINC000195570555 348146917 /nfs/dbraw/zinc/14/69/17/348146917.db2.gz SQOKKOVKUBUKDG-VIFPVBQESA-N -1 1 299.708 2.881 50 0 CFAAMM C[C@H](CN(C)c1ccnc2cc(F)ccc21)C(=O)[O-] ZINC000263557463 541008907 /nfs/dbraw/zinc/00/89/07/541008907.db2.gz PFYIMUQCTKJAJH-SECBINFHSA-N -1 1 262.284 2.531 50 0 CFAAMM O=c1cccc2oc(-c3ccccc3O)cc([O-])c1-2 ZINC000000057651 371520574 /nfs/dbraw/zinc/52/05/74/371520574.db2.gz QAGGRDVXPIXVDQ-UHFFFAOYSA-N -1 1 254.241 2.871 50 0 in-vitro CFAAMM COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1OC ZINC000000177809 371551115 /nfs/dbraw/zinc/55/11/15/371551115.db2.gz CVQXOCMYHLBICI-UHFFFAOYSA-N -1 1 293.344 2.505 50 0 CFAAMM COc1cccc([N-]S(=O)(=O)c2cccc(F)c2)c1 ZINC000000466398 371623067 /nfs/dbraw/zinc/62/30/67/371623067.db2.gz JTBBEYDTKROGGT-UHFFFAOYSA-N -1 1 281.308 2.635 50 0 CFAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1 ZINC000000465327 371623134 /nfs/dbraw/zinc/62/31/34/371623134.db2.gz PNSRETVYLFSHKJ-UHFFFAOYSA-N -1 1 277.345 2.804 50 0 CFAAMM O=S(=O)([N-]c1ccc(F)cc1)c1cccc(F)c1 ZINC000000466036 371623343 /nfs/dbraw/zinc/62/33/43/371623343.db2.gz KSUCBRVNICPRTD-UHFFFAOYSA-N -1 1 269.272 2.766 50 0 CFAAMM O=S(=O)(Cc1ccccc1Cl)[N-]c1ccccn1 ZINC000000614145 371645081 /nfs/dbraw/zinc/64/50/81/371645081.db2.gz QVNABUCEGVXEMC-UHFFFAOYSA-N -1 1 282.752 2.677 50 0 CFAAMM Cn1cc(C=C2SC(=O)[N-]C2=O)c2ccccc21 ZINC000002414361 371726049 /nfs/dbraw/zinc/72/60/49/371726049.db2.gz XJCXGFYMMUZQET-IZZDOVSWSA-N -1 1 258.302 2.502 50 0 CFAAMM O=C(Nc1n[n-]c(C(F)(F)F)n1)c1cccc(Cl)c1 ZINC000002661581 371744555 /nfs/dbraw/zinc/74/45/55/371744555.db2.gz IJJDLOPDAAHYHC-UHFFFAOYSA-N -1 1 290.632 2.729 50 0 CFAAMM CC(=O)c1cc([C@@H]2OC(=O)c3ccccc32)c([O-])cc1O ZINC000002787560 371755320 /nfs/dbraw/zinc/75/53/20/371755320.db2.gz JARRAHSMRNISAM-OAHLLOKOSA-N -1 1 284.267 2.560 50 0 CFAAMM CC(=O)Nc1nc(C)c(Oc2ccc(Cl)cc2)c(=O)[n-]1 ZINC000013469620 372028659 /nfs/dbraw/zinc/02/86/59/372028659.db2.gz DTKVDQMCEDFRGA-UHFFFAOYSA-N -1 1 293.710 2.895 50 0 CFAAMM CCOc1ccc(Nc2nc(C)c(C)c(=O)[n-]2)cc1 ZINC000013637053 372038072 /nfs/dbraw/zinc/03/80/72/372038072.db2.gz BRHQDJCXCDWZJO-UHFFFAOYSA-N -1 1 259.309 2.529 50 0 CFAAMM O=c1[n-]c(-c2ccccc2)nc(O)c1-c1ccccc1 ZINC000012958930 372004159 /nfs/dbraw/zinc/00/41/59/372004159.db2.gz XYXQJMOZTJTMBV-UHFFFAOYSA-N -1 1 264.284 2.810 50 0 CFAAMM Cc1ccccc1NS(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000016623658 372113959 /nfs/dbraw/zinc/11/39/59/372113959.db2.gz NQIJBRZWOWPHMU-UHFFFAOYSA-N -1 1 297.357 2.556 50 0 CFAAMM O=C1[C@H]2CC=CC[C@@H]2C(=O)N1c1cc(Cl)ccc1[O-] ZINC000017975834 372137882 /nfs/dbraw/zinc/13/78/82/372137882.db2.gz NZAXFEBXRNNIOD-UWVGGRQHSA-N -1 1 277.707 2.501 50 0 CFAAMM Cc1cc(O)ccc1Nc1nc(C(C)C)cc(=O)[n-]1 ZINC000019941888 372212543 /nfs/dbraw/zinc/21/25/43/372212543.db2.gz OYIFSNVGMRINJB-UHFFFAOYSA-N -1 1 259.309 2.651 50 0 CFAAMM Cc1ccc(-c2nc(C(=O)[N-]c3nncs3)cs2)o1 ZINC000031273048 372407064 /nfs/dbraw/zinc/40/70/64/372407064.db2.gz JOQXAMOBWJNADZ-UHFFFAOYSA-N -1 1 292.345 2.815 50 0 CFAAMM O=C1[N-]C(=S)SC1=Cc1cccc2c1OCO2 ZINC000044013058 372998657 /nfs/dbraw/zinc/99/86/57/372998657.db2.gz AQQUPTLQQIVHHQ-XBXARRHUSA-N -1 1 265.315 2.744 50 0 CFAAMM CC(C)(C)c1nc(-c2ccc([O-])c(C(N)=O)c2)cs1 ZINC000047926711 373133078 /nfs/dbraw/zinc/13/30/78/373133078.db2.gz HDEOHMMYZKFEPW-UHFFFAOYSA-N -1 1 276.361 2.912 50 0 CFAAMM COc1ccc2nc(-c3ccc4ocnc4c3)[n-]c(=O)c2c1 ZINC000068554378 374032237 /nfs/dbraw/zinc/03/22/37/374032237.db2.gz RNXDISQAHZQCAP-UHFFFAOYSA-N -1 1 293.282 2.740 50 0 CFAAMM O=S(=O)(/C=C/c1ccccc1)[N-]c1ccc(F)cn1 ZINC000069675638 374085412 /nfs/dbraw/zinc/08/54/12/374085412.db2.gz DXYPTXICRRAKAV-CMDGGOBGSA-N -1 1 278.308 2.633 50 0 CFAAMM CC(C)[C@@H](O)C(C)(C)CNC(=O)c1cc(Cl)ccc1[O-] ZINC000089791159 374951243 /nfs/dbraw/zinc/95/12/43/374951243.db2.gz OSKGQGFANZNFTB-CYBMUJFWSA-N -1 1 299.798 2.819 50 0 CFAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)c2ncc(C)o2)n1 ZINC000095457490 375456456 /nfs/dbraw/zinc/45/64/56/375456456.db2.gz NEODHMOUIZELSP-VIFPVBQESA-N -1 1 279.365 2.872 50 0 CFAAMM Cc1ccccc1[C@H](C(=O)[O-])N(C)Cc1cc(C2CC2)[nH]n1 ZINC000095361231 375419320 /nfs/dbraw/zinc/41/93/20/375419320.db2.gz BYGZZUIIUDGNJZ-MRXNPFEDSA-N -1 1 299.374 2.853 50 0 CFAAMM O=C([N-]Oc1ccccc1C(F)(F)F)C1CCOCC1 ZINC000095437874 375449293 /nfs/dbraw/zinc/44/92/93/375449293.db2.gz KQSLSTKUDGSUFL-UHFFFAOYSA-N -1 1 289.253 2.542 50 0 CFAAMM CC(C)(C)c1cc(CN2CCCC[C@@H]2CC(=O)[O-])[nH]n1 ZINC000097475584 375564611 /nfs/dbraw/zinc/56/46/11/375564611.db2.gz CXYOCPJXEPOOGB-GFCCVEGCSA-N -1 1 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