smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cc(S(=O)(=O)[N-][C@@H](CC(F)(F)F)C(=O)[O-])ccc1F ZINC000275282204 201279247 /nfs/dbraw/zinc/27/92/47/201279247.db2.gz OIRGNPGYOIEZDW-VIFPVBQESA-N -2 3 340.254 1.381 20 30 EDEDHL CC[C@](C)(C[N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000211194476 139020457 /nfs/dbraw/zinc/02/04/57/139020457.db2.gz QOWTZWJDTYQRHY-CYBMUJFWSA-N -2 3 330.793 1.991 20 30 EDEDHL C=CCOC[C@H]([N-]C(=O)C(F)(F)c1ccccc1OCC)C(=O)[O-] ZINC000262984853 249326090 /nfs/dbraw/zinc/32/60/90/249326090.db2.gz KZHJDNVJVMPNFW-LBPRGKRZSA-N -2 3 343.326 1.949 20 30 EDEDHL CC[C@](C)(C[N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000548221333 306121280 /nfs/dbraw/zinc/12/12/80/306121280.db2.gz UWWAQDHAPMYMAX-CYBMUJFWSA-N -2 3 330.793 1.991 20 30 EDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000582964334 325970150 /nfs/dbraw/zinc/97/01/50/325970150.db2.gz NFYXSQOFWNGCHZ-AWEZNQCLSA-N -2 3 333.388 1.824 20 30 EDEDHL C=CCCCC[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1[N+](=O)[O-] ZINC000568006558 448799757 /nfs/dbraw/zinc/79/97/57/448799757.db2.gz IUSVSFNBXUPMEO-UHFFFAOYSA-N -2 3 328.346 1.928 20 30 EDEDHL C=CCOC[C@H]([N-]S(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] ZINC000519765611 448839798 /nfs/dbraw/zinc/83/97/98/448839798.db2.gz CMGPKHMYRYIYJN-ZETCQYMHSA-N -2 3 325.795 1.336 20 30 EDEDHL C[C@@H](C(=O)[O-])C1([N-]S(=O)(=O)c2ccc(Cl)cc2C#N)CC1 ZINC000593273661 449201345 /nfs/dbraw/zinc/20/13/45/449201345.db2.gz KWUZJUBHBYNKSF-QMMMGPOBSA-N -2 3 328.777 1.743 20 30 EDEDHL O=c1nc(NN=Cc2cc(Br)ccc2[O-])nc2[nH][n-]cc1-2 ZINC000731154702 578669080 /nfs/dbraw/zinc/66/90/80/578669080.db2.gz YXVNHFAKQDCNJI-UHFFFAOYSA-N -2 3 349.148 1.346 20 30 EDEDHL O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]N=Cc1cccc(F)c1[O-] ZINC000755762091 579934347 /nfs/dbraw/zinc/93/43/47/579934347.db2.gz MAXCUNZHNVDWNE-UHFFFAOYSA-N -2 3 339.304 1.752 20 30 EDEDHL C=CCC[C@H]([N-]S(=O)(=O)c1cnc(Cl)c(OC)c1)C(=O)[O-] ZINC000776596139 580423428 /nfs/dbraw/zinc/42/34/28/580423428.db2.gz DIHXKQZFLJSPAF-VIFPVBQESA-N -2 3 334.781 1.441 20 30 EDEDHL C#CCO[N-]C(=O)Cc1csc(NC(=O)c2cccc([O-])c2)n1 ZINC000812784066 593509218 /nfs/dbraw/zinc/50/92/18/593509218.db2.gz SYTPKMBCGDCCOA-UHFFFAOYSA-N -2 3 331.353 1.325 20 30 EDEDHL Cc1cc(C#N)ccc1S(=O)(=O)[N-]c1ncc(-c2nnn[n-]2)s1 ZINC000822160949 594002174 /nfs/dbraw/zinc/00/21/74/594002174.db2.gz MFCRFLLDURWPGS-UHFFFAOYSA-N -2 3 347.385 1.304 20 30 EDEDHL Cc1ncc(CO)c(C=NCc2cc(-c3nnn[n-]3)ccc2F)c1[O-] ZINC000822471783 594053524 /nfs/dbraw/zinc/05/35/24/594053524.db2.gz JTLDTKKFOVNIPT-CNHKJKLMSA-N -2 3 342.334 1.526 20 30 EDEDHL N#CCc1ccccc1CC(=O)Nc1cc(-c2nn[n-]n2)ccc1[O-] ZINC000826382412 594452907 /nfs/dbraw/zinc/45/29/07/594452907.db2.gz DCWJGHAJICUINO-UHFFFAOYSA-N -2 3 334.339 1.820 20 30 EDEDHL C[C@@H](C(=O)[O-])n1cccc1C=N[N-]S(=O)(=O)CCc1ccccc1 ZINC000833408494 594842763 /nfs/dbraw/zinc/84/27/63/594842763.db2.gz ZBJNWENIVREHNY-ZDUSSCGKSA-N -2 3 349.412 1.630 20 30 EDEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]C[C@H]1CCN(C(=O)[O-])C1 ZINC000833970159 594977942 /nfs/dbraw/zinc/97/79/42/594977942.db2.gz NIHDSQREBFYJGF-SECBINFHSA-N -2 3 343.792 1.490 20 30 EDEDHL N#Cc1c(Cl)cccc1S(=O)(=O)[N-]C[C@H]1CCCN1C(=O)[O-] ZINC000833970198 594978055 /nfs/dbraw/zinc/97/80/55/594978055.db2.gz ONRBHBSGBPKABZ-SECBINFHSA-N -2 3 343.792 1.632 20 30 EDEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H]1CCC[C@H]1CNC(=O)[O-] ZINC000833973665 594978639 /nfs/dbraw/zinc/97/86/39/594978639.db2.gz BWFVEDDHTOTPJW-JOYOIKCWSA-N -2 3 341.364 1.412 20 30 EDEDHL C=CCOC[C@@H]([N-]C(=O)C(F)(F)c1ccccc1OCC)C(=O)[O-] ZINC000262984851 249326334 /nfs/dbraw/zinc/32/63/34/249326334.db2.gz KZHJDNVJVMPNFW-GFCCVEGCSA-N -2 3 343.326 1.949 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]Cc2cc(C(=O)[O-])co2)c(Cl)c1 ZINC000527490587 268256758 /nfs/dbraw/zinc/25/67/58/268256758.db2.gz ALCFGZJXALGJKK-UHFFFAOYSA-N -2 3 340.744 1.981 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC2CCC2)C(=O)[O-])c(F)c1 ZINC000530525525 268258378 /nfs/dbraw/zinc/25/83/78/268258378.db2.gz JOVTZIRZQGYFJB-LBPRGKRZSA-N -2 3 326.349 1.619 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nnn[n-]3)c2)cc1 ZINC000342948220 444959937 /nfs/dbraw/zinc/95/99/37/444959937.db2.gz BMBJGBZKNLSYOW-UHFFFAOYSA-N -2 3 326.341 1.539 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]c2cccc(-c3nn[n-]n3)c2)cc1 ZINC000342948220 444959942 /nfs/dbraw/zinc/95/99/42/444959942.db2.gz BMBJGBZKNLSYOW-UHFFFAOYSA-N -2 3 326.341 1.539 20 30 EDEDHL CC[C@H](CC[N-]S(=O)(=O)c1ccc(Cl)cc1C#N)C(=O)[O-] ZINC000582047344 325759238 /nfs/dbraw/zinc/75/92/38/325759238.db2.gz SFRWWIOJRFDQDR-SECBINFHSA-N -2 3 330.793 1.991 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnn[n-]3)cc2)s1 ZINC000373747976 446322787 /nfs/dbraw/zinc/32/27/87/446322787.db2.gz XYXNVNIZRQYMNN-UHFFFAOYSA-N -2 3 332.370 1.601 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nn[n-]n3)cc2)s1 ZINC000373747976 446322790 /nfs/dbraw/zinc/32/27/90/446322790.db2.gz XYXNVNIZRQYMNN-UHFFFAOYSA-N -2 3 332.370 1.601 20 30 EDEDHL C=CCC[C@@H]([N-]S(=O)(=O)c1cnccc1C(F)(F)F)C(=O)[O-] ZINC000517065687 448532769 /nfs/dbraw/zinc/53/27/69/448532769.db2.gz XCPBIOCPZQSLEG-SECBINFHSA-N -2 3 338.307 1.798 20 30 EDEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(C(=O)OC)c(F)c1 ZINC000580818128 448958164 /nfs/dbraw/zinc/95/81/64/448958164.db2.gz LULMTOYZHBHZRY-SECBINFHSA-N -2 3 345.348 1.310 20 30 EDEDHL C=C[C@H](CCC(=O)[O-])[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC ZINC000569203632 448977853 /nfs/dbraw/zinc/97/78/53/448977853.db2.gz IHAJEIQOPBTNIR-SECBINFHSA-N -2 3 344.345 1.301 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H]2CCCCN(C(=O)[O-])C2)c(F)c1 ZINC000740321287 579331099 /nfs/dbraw/zinc/33/10/99/579331099.db2.gz FHINNPYLGYHKNM-LLVKDONJSA-N -2 3 341.364 1.508 20 30 EDEDHL COCCN(CCC(=O)[O-])C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000737785070 578548590 /nfs/dbraw/zinc/54/85/90/578548590.db2.gz JUCFKACZBUCYRX-UHFFFAOYSA-N -2 3 349.387 1.158 20 30 EDEDHL Cc1nc(C[N-]S(=O)(=O)c2cccc(F)c2C#N)ccc1C(=O)[O-] ZINC000776636453 580424952 /nfs/dbraw/zinc/42/49/52/580424952.db2.gz YOJJQOWQGYWFAF-UHFFFAOYSA-N -2 3 349.343 1.578 20 30 EDEDHL Cc1nn(-c2ccc(F)cc2F)c(C)c1C=Nn1c(=O)[n-][n-]c1=O ZINC000814232362 593579490 /nfs/dbraw/zinc/57/94/90/593579490.db2.gz SIBQHLDAWXZSGX-UHFFFAOYSA-N -2 3 334.286 1.652 20 30 EDEDHL COc1ccc(OCc2nc(C=Nn3c(=O)[n-][n-]c3=O)cs2)cc1 ZINC000814232436 593579649 /nfs/dbraw/zinc/57/96/49/593579649.db2.gz WNMPUOCBDRAEQY-UHFFFAOYSA-N -2 3 347.356 1.616 20 30 EDEDHL CCS(=O)(=O)c1c(Cl)cccc1C=Nn1c(=O)[n-][n-]c1=O ZINC000814233167 593579846 /nfs/dbraw/zinc/57/98/46/593579846.db2.gz DOBDVZRRFXHXHB-UHFFFAOYSA-N -2 3 330.753 1.019 20 30 EDEDHL C=CC[N-]S(=O)(=O)c1ccc(CC(=O)[N-]OCC(F)F)s1 ZINC000821937263 593968909 /nfs/dbraw/zinc/96/89/09/593968909.db2.gz HVOHUBPZJJSDRF-UHFFFAOYSA-N -2 3 340.373 1.068 20 30 EDEDHL Cc1cccc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)cc2)c1C#N ZINC000826299555 594414352 /nfs/dbraw/zinc/41/43/52/594414352.db2.gz KLEKURBQYZLESI-UHFFFAOYSA-N -2 3 340.368 1.848 20 30 EDEDHL Cc1cccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)cc2)c1C#N ZINC000826299555 594414355 /nfs/dbraw/zinc/41/43/55/594414355.db2.gz KLEKURBQYZLESI-UHFFFAOYSA-N -2 3 340.368 1.848 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-][C@H]2CCC[C@H]2CNC(=O)[O-])c(F)c1 ZINC000831142197 594567668 /nfs/dbraw/zinc/56/76/68/594567668.db2.gz TWRHYHLUKPYNCA-JQWIXIFHSA-N -2 3 341.364 1.412 20 30 EDEDHL C#C[C@@](C)(CC)[N-]S(=O)(=O)c1ccc([N-]S(C)(=O)=O)cc1F ZINC000867320621 595293216 /nfs/dbraw/zinc/29/32/16/595293216.db2.gz KXSZKNKHYMKEQV-ZDUSSCGKSA-N -2 3 348.421 1.277 20 30 EDEDHL CCOc1ccc(C=NCc2nc3c(c(=O)[n-]2)COCC3)c([O-])c1 ZINC000864349038 596862875 /nfs/dbraw/zinc/86/28/75/596862875.db2.gz SHLIPLMXLOJISV-QGMBQPNBSA-N -2 3 329.356 1.978 20 30 EDEDHL CC(C)C[C@H]([N-]S(=O)(=O)c1ccc(C#N)cc1Cl)C(=O)[O-] ZINC000126026911 597241091 /nfs/dbraw/zinc/24/10/91/597241091.db2.gz KDECOIPSBSQKSC-NSHDSACASA-N -2 3 330.793 1.989 20 30 EDEDHL CC[C@H](CC[N-]S(=O)(=O)c1cccc(Cl)c1C#N)C(=O)[O-] ZINC000562981835 306314749 /nfs/dbraw/zinc/31/47/49/306314749.db2.gz HDVRIJSUAVQASR-SECBINFHSA-N -2 3 330.793 1.991 20 30 EDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1C[C@@H](C)C[C@H](C(=O)[O-])C1 ZINC000515300679 270015092 /nfs/dbraw/zinc/01/50/92/270015092.db2.gz WQSMQLYOARAJPB-GWCFXTLKSA-N -2 3 345.399 1.778 20 30 EDEDHL N#Cc1cc(Cl)ccc1S(=O)(=O)[N-]C1(C(=O)[O-])CCCC1 ZINC000270476835 303181128 /nfs/dbraw/zinc/18/11/28/303181128.db2.gz JYCXJTSGCPUHKE-UHFFFAOYSA-N -2 3 328.777 1.887 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]CCc2cccc(C(=O)[O-])n2)s1 ZINC000542860903 306059633 /nfs/dbraw/zinc/05/96/33/306059633.db2.gz WRZXZSHJZCICKA-UHFFFAOYSA-N -2 3 337.382 1.234 20 30 EDEDHL N#Cc1cc(F)ccc1S(=O)(=O)[N-]C[C@@H](CC(=O)[O-])C(F)F ZINC000554785075 306197867 /nfs/dbraw/zinc/19/78/67/306197867.db2.gz AZCXDIYEEONXJT-MRVPVSSYSA-N -2 3 336.291 1.332 20 30 EDEDHL C[C@H](CCC(=O)[O-])C[N-]S(=O)(=O)c1ccc(C#N)cc1Cl ZINC000126105378 442078778 /nfs/dbraw/zinc/07/87/78/442078778.db2.gz FCXSHDFDEQOCCR-SECBINFHSA-N -2 3 330.793 1.991 20 30 EDEDHL CSCC[C@@H]([N-]S(=O)(=O)c1cc(C#N)ccc1Cl)C(=O)[O-] ZINC000130765655 442356426 /nfs/dbraw/zinc/35/64/26/442356426.db2.gz VIBSHJMVEWWWBK-SNVBAGLBSA-N -2 3 348.833 1.696 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-][C@@H](CC2CCCC2)C(=O)[O-])s1 ZINC000562932537 321082191 /nfs/dbraw/zinc/08/21/91/321082191.db2.gz WTIJNJMNARFSEZ-NSHDSACASA-N -2 3 328.415 1.932 20 30 EDEDHL Cc1ncc(C[N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)c(=O)[n-]1 ZINC000343975189 444703962 /nfs/dbraw/zinc/70/39/62/444703962.db2.gz GRPIDQWPZPXEOE-UHFFFAOYSA-N -2 3 340.311 1.119 20 30 EDEDHL C=C(C)CS(=O)(=O)[N-]c1cc(N2CCCS2(=O)=O)ccc1[O-] ZINC000357147365 445453948 /nfs/dbraw/zinc/45/39/48/445453948.db2.gz KYOADZNWRBRDBG-UHFFFAOYSA-N -2 3 346.430 1.250 20 30 EDEDHL C=C[C@@H]1OCC[C@H]1C[N-]S(=O)(=O)c1cc(C)cc(C(=O)[O-])c1F ZINC000424596700 446903450 /nfs/dbraw/zinc/90/34/50/446903450.db2.gz JGRBXONULHGQDW-JQWIXIFHSA-N -2 3 343.376 1.702 20 30 EDEDHL C[C@@H](OC(C)(C)C)[C@H]([N-]S(=O)(=O)CC1(C#N)CCCC1)C(=O)[O-] ZINC000556414655 448116152 /nfs/dbraw/zinc/11/61/52/448116152.db2.gz CPBOVXCKMCXOAZ-NEPJUHHUSA-N -2 3 346.449 1.647 20 30 EDEDHL CCC(C)(C)[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)C(=O)[O-] ZINC000571921142 448237110 /nfs/dbraw/zinc/23/71/10/448237110.db2.gz DBMUAQZIIKWPIW-GFCCVEGCSA-N -2 3 328.365 1.865 20 30 EDEDHL C=C[C@@H](CCC(=O)[O-])[N-]S(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000573065621 448532545 /nfs/dbraw/zinc/53/25/45/448532545.db2.gz PNJKODYUTXVTPL-VIFPVBQESA-N -2 3 338.307 1.798 20 30 EDEDHL N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](C(=O)[O-])C2CCC2)c(F)c1 ZINC000596026837 449324086 /nfs/dbraw/zinc/32/40/86/449324086.db2.gz NYXSZVQACYXNAN-LLVKDONJSA-N -2 3 326.349 1.477 20 30 EDEDHL Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)[N-]S(=O)(=O)CCCF ZINC000747132390 579630030 /nfs/dbraw/zinc/63/00/30/579630030.db2.gz HCNHNASZBUAVKK-UHFFFAOYSA-N -2 3 343.380 1.014 20 30 EDEDHL C=CCC[C@H]([N-]S(=O)(=O)c1cc(C(=O)OC)oc1CC)C(=O)[O-] ZINC000776597428 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