smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)c1 ZINC000408536599 558686305 /nfs/dbraw/zinc/68/63/05/558686305.db2.gz SEZUHCBTVXAQHG-DEFALTHMSA-N 0 2 351.362 2.165 40 30 FEEBLN N#Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408537856 558686701 /nfs/dbraw/zinc/68/67/01/558686701.db2.gz XSGJDVJGJWKGHH-LBPRGKRZSA-N 0 2 350.309 2.299 40 30 FEEBLN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408537733 558686889 /nfs/dbraw/zinc/68/68/89/558686889.db2.gz WVKYXTIPOZRMHT-GFCCVEGCSA-N 0 2 367.361 2.305 40 30 FEEBLN N#Cc1c(F)cccc1Nc1cc(-c2ccccc2)[nH+]c(NCC(=O)[O-])n1 ZINC000329068684 553874738 /nfs/dbraw/zinc/87/47/38/553874738.db2.gz YSAHJFJSYIKHPZ-UHFFFAOYSA-N 0 2 363.352 2.238 40 30 FEEBLN N#Cc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408537855 558686820 /nfs/dbraw/zinc/68/68/20/558686820.db2.gz XSGJDVJGJWKGHH-GFCCVEGCSA-N 0 2 350.309 2.299 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C#N)cc3)C2=O)c1 ZINC000408527858 558685842 /nfs/dbraw/zinc/68/58/42/558685842.db2.gz AEIZHLHTJSSVOF-INIZCTEOSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408537242 558686640 /nfs/dbraw/zinc/68/66/40/558686640.db2.gz UTQUMKBGFHRERM-CYBMUJFWSA-N 0 2 355.325 2.436 40 30 FEEBLN O=[N+]([O-])c1cccc(/C=N\NS(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000005810032 204226311 /nfs/dbraw/zinc/22/63/11/204226311.db2.gz VBVMOMGAPOAISS-NVNXTCNLSA-N 0 2 355.759 2.266 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2C#N)C1=O ZINC000408536949 558686444 /nfs/dbraw/zinc/68/64/44/558686444.db2.gz UCTPHPIYNWBIFL-CYBMUJFWSA-N 0 2 362.345 2.168 40 30 FEEBLN C#CCOc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1 ZINC000408941544 570701562 /nfs/dbraw/zinc/70/15/62/570701562.db2.gz WYQKEGRRIHLRTO-ATVHPVEESA-N 0 2 362.341 2.071 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408534982 558686436 /nfs/dbraw/zinc/68/64/36/558686436.db2.gz NEKADWMBDBCLJG-GKXUUXLPSA-N 0 2 365.389 2.474 40 30 FEEBLN CC1(c2nc(=NC(=O)[C@H]3CCCN3c3ccc(C#N)cc3)s[nH]2)CC1 ZINC000600226482 571143591 /nfs/dbraw/zinc/14/35/91/571143591.db2.gz CLYNQVUTPUKHIR-CQSZACIVSA-N 0 2 353.451 2.491 40 30 FEEBLN C=CCNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000005598693 539414245 /nfs/dbraw/zinc/41/42/45/539414245.db2.gz XBGMKOGCSWCAMI-UHFFFAOYSA-N 0 2 354.482 2.416 40 30 FEEBLN C=CCSc1nnc(NS(=O)(=O)c2cccc(C(=O)OC)c2)s1 ZINC000223198421 519091320 /nfs/dbraw/zinc/09/13/20/519091320.db2.gz VGJUHZRBGUJJDS-UHFFFAOYSA-N 0 2 371.465 2.404 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408529703 558686032 /nfs/dbraw/zinc/68/60/32/558686032.db2.gz CYASTBPTQSUFQK-SVZNOHIVSA-N 0 2 365.389 2.474 40 30 FEEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408536413 558686460 /nfs/dbraw/zinc/68/64/60/558686460.db2.gz RIRZDPZVCCZZIB-FVOVHSBVSA-N 0 2 356.769 2.205 40 30 FEEBLN COc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000006006712 207125570 /nfs/dbraw/zinc/12/55/70/207125570.db2.gz LVZCWEBBZOMMPN-YFEUJDIGSA-N 0 2 372.406 2.239 40 30 FEEBLN COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccco3)NC2=O)cc1 ZINC000006006712 207125575 /nfs/dbraw/zinc/12/55/75/207125575.db2.gz LVZCWEBBZOMMPN-YFEUJDIGSA-N 0 2 372.406 2.239 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408534596 558686253 /nfs/dbraw/zinc/68/62/53/558686253.db2.gz MJBUJLFJTGFAMZ-MQMKENTISA-N 0 2 351.362 2.165 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c1 ZINC000408529895 558685781 /nfs/dbraw/zinc/68/57/81/558685781.db2.gz DJAPMUKSVUIUDR-OAHLLOKOSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408537285 558686697 /nfs/dbraw/zinc/68/66/97/558686697.db2.gz UYBGGYWJKTZTSZ-DORSJAEJSA-N 0 2 351.362 2.165 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3OC)C2=O)cc1 ZINC000408529939 558685676 /nfs/dbraw/zinc/68/56/76/558685676.db2.gz DKVRVZQCXKQTKP-AWEZNQCLSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2C#N)C1=O ZINC000408536951 558686492 /nfs/dbraw/zinc/68/64/92/558686492.db2.gz UCTPHPIYNWBIFL-ZDUSSCGKSA-N 0 2 362.345 2.168 40 30 FEEBLN C#CCOc1c(Br)cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1OC ZINC000408814701 558689682 /nfs/dbraw/zinc/68/96/82/558689682.db2.gz HLXJBMMQOCTOTJ-ZWNOBZJWSA-N 0 2 372.240 2.258 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408534175 558686320 /nfs/dbraw/zinc/68/63/20/558686320.db2.gz LPKMPYSSBQQYGO-INIZCTEOSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)c1 ZINC000408533645 558686488 /nfs/dbraw/zinc/68/64/88/558686488.db2.gz KJORCZWOIGTRGA-ZDUSSCGKSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408527952 558685670 /nfs/dbraw/zinc/68/56/70/558685670.db2.gz AKWOYGRTQHKELZ-GMDDEGIZSA-N 0 2 369.352 2.304 40 30 FEEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408536434 558686218 /nfs/dbraw/zinc/68/62/18/558686218.db2.gz RIRZDPZVCCZZIB-VAODSVERSA-N 0 2 356.769 2.205 40 30 FEEBLN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408531356 558686381 /nfs/dbraw/zinc/68/63/81/558686381.db2.gz GTUXORVWTCWQTM-NSHDSACASA-N 0 2 355.325 2.436 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)c1 ZINC000408533636 558686416 /nfs/dbraw/zinc/68/64/16/558686416.db2.gz KJORCZWOIGTRGA-CYBMUJFWSA-N 0 2 355.325 2.436 40 30 FEEBLN N#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000006241374 539424105 /nfs/dbraw/zinc/42/41/05/539424105.db2.gz FKVVVGUTALDMBW-WJDWOHSUSA-N 0 2 365.320 2.394 40 30 FEEBLN Nc1ccc(C=NN=C2NC(=O)[C@H](CC(=O)c3ccccc3)S2)cc1 ZINC000032594688 208031806 /nfs/dbraw/zinc/03/18/06/208031806.db2.gz KVFXDSNZPRGVAM-VBNMEBLOSA-N 0 2 352.419 2.463 40 30 FEEBLN Nc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccccc3)S2)cc1 ZINC000032594688 208031810 /nfs/dbraw/zinc/03/18/10/208031810.db2.gz KVFXDSNZPRGVAM-VBNMEBLOSA-N 0 2 352.419 2.463 40 30 FEEBLN Cc1ccc(S(=O)(=O)N=C(O)NN=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000027345389 539805285 /nfs/dbraw/zinc/80/52/85/539805285.db2.gz QNORJCNSJDORKN-MHWRWJLKSA-N 0 2 362.367 2.130 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3OC)C2=O)c1 ZINC000408528620 558685974 /nfs/dbraw/zinc/68/59/74/558685974.db2.gz BQGPUSSHQBKMGR-AWEZNQCLSA-N 0 2 367.361 2.305 40 30 FEEBLN O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc3c[nH]nc3c2)c1 ZINC000004822279 539392860 /nfs/dbraw/zinc/39/28/60/539392860.db2.gz HJZPLTSCBOOLQL-IUXPMGMMSA-N 0 2 356.367 2.497 40 30 FEEBLN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537058 558686603 /nfs/dbraw/zinc/68/66/03/558686603.db2.gz ULOQAYYWAVUZFY-AWEZNQCLSA-N 0 2 368.368 2.493 40 30 FEEBLN O=[N+]([O-])c1ccc(O)c(C=NNC(=S)Nc2ccc3c[nH]nc3c2)c1 ZINC000001674827 210366311 /nfs/dbraw/zinc/36/63/11/210366311.db2.gz HJZPLTSCBOOLQL-CAOOACKPSA-N 0 2 356.367 2.497 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000408536327 558686325 /nfs/dbraw/zinc/68/63/25/558686325.db2.gz QXCQPODHQRCSHG-CQSZACIVSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)cc1 ZINC000408535697 558686332 /nfs/dbraw/zinc/68/63/32/558686332.db2.gz OMFGOZRTXDWNHY-CYBMUJFWSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408529968 558685749 /nfs/dbraw/zinc/68/57/49/558685749.db2.gz DMGYIXSOHGYDOF-MRXNPFEDSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408531353 558686314 /nfs/dbraw/zinc/68/63/14/558686314.db2.gz GTUXORVWTCWQTM-LLVKDONJSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 ZINC000408534177 558686431 /nfs/dbraw/zinc/68/64/31/558686431.db2.gz LPKMPYSSBQQYGO-MRXNPFEDSA-N 0 2 367.361 2.305 40 30 FEEBLN O=[N+]([O-])c1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1O ZINC000016952894 211172799 /nfs/dbraw/zinc/17/27/99/211172799.db2.gz VBVMOMGAPOAISS-OVCLIPMQSA-N 0 2 355.759 2.266 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3OC)C2=O)c1 ZINC000408528623 558686038 /nfs/dbraw/zinc/68/60/38/558686038.db2.gz BQGPUSSHQBKMGR-CQSZACIVSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3C#N)C2=O)c1 ZINC000408529686 558686041 /nfs/dbraw/zinc/68/60/41/558686041.db2.gz CXKPWQGULDLUEM-OAHLLOKOSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3C#N)C2=O)cc1 ZINC000408529655 558685933 /nfs/dbraw/zinc/68/59/33/558685933.db2.gz CVEMELUKWZVDEC-OAHLLOKOSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3OC)C2=O)cc1 ZINC000408529940 558686052 /nfs/dbraw/zinc/68/60/52/558686052.db2.gz DKVRVZQCXKQTKP-CQSZACIVSA-N 0 2 367.361 2.305 40 30 FEEBLN C#CCOc1c(Br)cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1OC ZINC000408814696 558690048 /nfs/dbraw/zinc/69/00/48/558690048.db2.gz HLXJBMMQOCTOTJ-GXFFZTMASA-N 0 2 372.240 2.258 40 30 FEEBLN Cc1ccccc1NC(=O)[C@@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\O ZINC000104274157 222354418 /nfs/dbraw/zinc/35/44/18/222354418.db2.gz AQYPQUIGWBJPNA-MOLDEKSUSA-N 0 2 351.362 2.262 40 30 FEEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)OCCO3)s1 ZINC000223275807 519091131 /nfs/dbraw/zinc/09/11/31/519091131.db2.gz NWVXHPDJIIVCEK-UHFFFAOYSA-N 0 2 371.465 2.388 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000408527800 558685694 /nfs/dbraw/zinc/68/56/94/558685694.db2.gz ABTSPXHMZAVVPT-MRXNPFEDSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(C#N)cc2)C1=O ZINC000408534039 558686279 /nfs/dbraw/zinc/68/62/79/558686279.db2.gz KWQSPXXOZBWCCH-AWEZNQCLSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408528391 558685715 /nfs/dbraw/zinc/68/57/15/558685715.db2.gz BDBRPWZETMBLCM-RANIVTSPSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408537286 558686785 /nfs/dbraw/zinc/68/67/85/558686785.db2.gz UYBGGYWJKTZTSZ-SDLDRHLBSA-N 0 2 351.362 2.165 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)c1 ZINC000408536597 558686424 /nfs/dbraw/zinc/68/64/24/558686424.db2.gz SEZUHCBTVXAQHG-DDLUMYACSA-N 0 2 351.362 2.165 40 30 FEEBLN NC(=S)N=NCc1cc(Br)c(O)c(Br)c1 ZINC000016755025 220193466 /nfs/dbraw/zinc/19/34/66/220193466.db2.gz COWOZALGRUXALC-BASWHVEKSA-N 0 2 353.039 2.496 40 30 FEEBLN CN(C)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537062 558686874 /nfs/dbraw/zinc/68/68/74/558686874.db2.gz ULOQAYYWAVUZFY-CQSZACIVSA-N 0 2 368.368 2.493 40 30 FEEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1 ZINC000408529967 558685995 /nfs/dbraw/zinc/68/59/95/558685995.db2.gz DMGYIXSOHGYDOF-INIZCTEOSA-N 0 2 367.361 2.305 40 30 FEEBLN CCOC(=O)C(N=Nc1cc(-c2ccccc2)n[nH]1)C1=NC(=O)CS1 ZINC000005398422 263341095 /nfs/dbraw/zinc/34/10/95/263341095.db2.gz PKNIZBSVAUBUSR-STZFKDTASA-N 0 2 357.395 2.080 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408534595 558686409 /nfs/dbraw/zinc/68/64/09/558686409.db2.gz MJBUJLFJTGFAMZ-GQFJFNLSSA-N 0 2 351.362 2.165 40 30 FEEBLN N#Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537692 558686571 /nfs/dbraw/zinc/68/65/71/558686571.db2.gz WRKGWLSZBPBFDS-ZDUSSCGKSA-N 0 2 350.309 2.299 40 30 FEEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c1 ZINC000408537243 558686830 /nfs/dbraw/zinc/68/68/30/558686830.db2.gz UTQUMKBGFHRERM-ZDUSSCGKSA-N 0 2 355.325 2.436 40 30 FEEBLN C/C(=N\C(C)(CO)CO)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100643596 222249484 /nfs/dbraw/zinc/24/94/84/222249484.db2.gz XWHLOLMDJVBSIZ-HYARGMPZSA-N 0 2 366.417 2.249 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(OC)c3)C2=O)cc1 ZINC000408535907 558686391 /nfs/dbraw/zinc/68/63/91/558686391.db2.gz OZMUVYFCMUWOFD-MRXNPFEDSA-N 0 2 367.361 2.305 40 30 FEEBLN CC1(c2nc(=NC(=O)[C@@H]3CCCN3c3ccc(C#N)cc3)s[nH]2)CC1 ZINC000600226481 571143529 /nfs/dbraw/zinc/14/35/29/571143529.db2.gz CLYNQVUTPUKHIR-AWEZNQCLSA-N 0 2 353.451 2.491 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1 ZINC000408536326 558686285 /nfs/dbraw/zinc/68/62/85/558686285.db2.gz QXCQPODHQRCSHG-AWEZNQCLSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408528396 558685874 /nfs/dbraw/zinc/68/58/74/558685874.db2.gz BDBRPWZETMBLCM-VRCTWVPOSA-N 0 2 365.389 2.474 40 30 FEEBLN C#CCOc1c(Br)cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1OC ZINC000408814700 558689998 /nfs/dbraw/zinc/68/99/98/558689998.db2.gz HLXJBMMQOCTOTJ-MFKMUULPSA-N 0 2 372.240 2.258 40 30 FEEBLN N#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O ZINC000408913159 558689807 /nfs/dbraw/zinc/68/98/07/558689807.db2.gz SVJURPYAEZTHPG-XNTDXEJSSA-N 0 2 365.320 2.394 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C#N)cc3)C2=O)cc1 ZINC000408529338 558685941 /nfs/dbraw/zinc/68/59/41/558685941.db2.gz CQXLDDORSKLYJM-MRXNPFEDSA-N 0 2 362.345 2.168 40 30 FEEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408536012 558686222 /nfs/dbraw/zinc/68/62/22/558686222.db2.gz PNARABSGHBQDOY-GFCCVEGCSA-N 0 2 370.296 2.335 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000408535419 558686447 /nfs/dbraw/zinc/68/64/47/558686447.db2.gz OAQZROPKWLJJID-OAHLLOKOSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccco3)NC2=O)cc1 ZINC000008208497 524520649 /nfs/dbraw/zinc/52/06/49/524520649.db2.gz LVZCWEBBZOMMPN-XKYMITNMSA-N 0 2 372.406 2.239 40 30 FEEBLN COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccco3)NC2=O)cc1 ZINC000008208497 524520659 /nfs/dbraw/zinc/52/06/59/524520659.db2.gz LVZCWEBBZOMMPN-XKYMITNMSA-N 0 2 372.406 2.239 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccccc3C#N)C2=O)c1 ZINC000408529685 558685929 /nfs/dbraw/zinc/68/59/29/558685929.db2.gz CXKPWQGULDLUEM-HNNXBMFYSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)c1 ZINC000408536600 558686290 /nfs/dbraw/zinc/68/62/90/558686290.db2.gz SEZUHCBTVXAQHG-DORSJAEJSA-N 0 2 351.362 2.165 40 30 FEEBLN Nc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)c3ccccc3)S2)cc1 ZINC000032594687 539944085 /nfs/dbraw/zinc/94/40/85/539944085.db2.gz KVFXDSNZPRGVAM-IWEBCOIVSA-N 0 2 352.419 2.463 40 30 FEEBLN Nc1ccc(C=NN=C2NC(=O)C(CC(=O)c3ccccc3)S2)cc1 ZINC000032594687 539944089 /nfs/dbraw/zinc/94/40/89/539944089.db2.gz KVFXDSNZPRGVAM-IWEBCOIVSA-N 0 2 352.419 2.463 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408537283 558686748 /nfs/dbraw/zinc/68/67/48/558686748.db2.gz UYBGGYWJKTZTSZ-DEFALTHMSA-N 0 2 351.362 2.165 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408529701 558685805 /nfs/dbraw/zinc/68/58/05/558685805.db2.gz CYASTBPTQSUFQK-IXGURIBZSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408528388 558685883 /nfs/dbraw/zinc/68/58/83/558685883.db2.gz BDBRPWZETMBLCM-OFNOZLENSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408529706 558685982 /nfs/dbraw/zinc/68/59/82/558685982.db2.gz CYASTBPTQSUFQK-YQODDJSKSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(C#N)cc3)C2=O)cc1 ZINC000408529336 558686022 /nfs/dbraw/zinc/68/60/22/558686022.db2.gz CQXLDDORSKLYJM-INIZCTEOSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)cc1 ZINC000408537281 558686679 /nfs/dbraw/zinc/68/66/79/558686679.db2.gz UYBGGYWJKTZTSZ-DDLUMYACSA-N 0 2 351.362 2.165 40 30 FEEBLN N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408913097 558690044 /nfs/dbraw/zinc/69/00/44/558690044.db2.gz SMBMARDNQJUUTC-MHWRWJLKSA-N 0 2 365.320 2.394 40 30 FEEBLN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(S(N)(=O)=O)cc1 ZINC000100929397 209218768 /nfs/dbraw/zinc/21/87/68/209218768.db2.gz SLMKETDWOXDSCC-YBFXNURJSA-N 0 2 356.407 2.284 40 30 FEEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1 ZINC000005006520 132255920 /nfs/dbraw/zinc/25/59/20/132255920.db2.gz JFNGZKAUVNROHO-SFQUDFHCSA-N 0 2 362.341 2.071 40 30 FEEBLN Cc1nc(NS(C)(=O)=O)sc1C(=O)Nc1ccc(CC#N)cc1 ZINC000225876270 548745065 /nfs/dbraw/zinc/74/50/65/548745065.db2.gz FZTXRWAIAADWPK-UHFFFAOYSA-N 0 2 350.425 2.141 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(C#N)cc2)C1=O ZINC000408534040 558686485 /nfs/dbraw/zinc/68/64/85/558686485.db2.gz KWQSPXXOZBWCCH-CQSZACIVSA-N 0 2 362.345 2.168 40 30 FEEBLN CCOC(=O)C(N=Nc1cc(-c2ccccc2)on1)C1=NC(=O)CS1 ZINC000005472349 520396280 /nfs/dbraw/zinc/39/62/80/520396280.db2.gz RVADGGSQSKBAQN-RGEXLXHISA-N 0 2 358.379 2.345 40 30 FEEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408537572 558686646 /nfs/dbraw/zinc/68/66/46/558686646.db2.gz WITNLAFOTNQIEG-AWEZNQCLSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537659 558686770 /nfs/dbraw/zinc/68/67/70/558686770.db2.gz WNYOCOHKFJBIJW-CYBMUJFWSA-N 0 2 355.325 2.436 40 30 FEEBLN O=c1[nH]cc(COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(=O)[nH]1 ZINC000002802373 539353861 /nfs/dbraw/zinc/35/38/61/539353861.db2.gz MIWKQKCFPHPMCZ-UHFFFAOYSA-N 0 2 374.159 2.048 40 30 FEEBLN O=[N+]([O-])c1ccc(N=NCc2cc([N+](=O)[O-])c(O)cc2O)c([N+](=O)[O-])c1 ZINC000105651839 543179087 /nfs/dbraw/zinc/17/90/87/543179087.db2.gz BHFGRIDNRGKQMY-MKMNVTDBSA-N 0 2 363.242 2.268 40 30 FEEBLN CC/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000006438736 207140678 /nfs/dbraw/zinc/14/06/78/207140678.db2.gz RDHFPMQOAFSZSN-SNVBAGLBSA-N 0 2 356.245 2.385 40 30 FEEBLN CC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000006438736 207140685 /nfs/dbraw/zinc/14/06/85/207140685.db2.gz RDHFPMQOAFSZSN-SNVBAGLBSA-N 0 2 356.245 2.385 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3C#N)C2=O)cc1 ZINC000408529653 558685894 /nfs/dbraw/zinc/68/58/94/558685894.db2.gz CVEMELUKWZVDEC-HNNXBMFYSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2F)C1=O ZINC000408535873 558686371 /nfs/dbraw/zinc/68/63/71/558686371.db2.gz OWDRSMGYNWVZEM-LLVKDONJSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408537735 558686806 /nfs/dbraw/zinc/68/68/06/558686806.db2.gz WVKYXTIPOZRMHT-LBPRGKRZSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)c1 ZINC000408529889 558685592 /nfs/dbraw/zinc/68/55/92/558685592.db2.gz DJAPMUKSVUIUDR-HNNXBMFYSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408527955 558685910 /nfs/dbraw/zinc/68/59/10/558685910.db2.gz AKWOYGRTQHKELZ-PJICWNCHSA-N 0 2 369.352 2.304 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408534598 558686345 /nfs/dbraw/zinc/68/63/45/558686345.db2.gz MJBUJLFJTGFAMZ-PVGUKEHMSA-N 0 2 351.362 2.165 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(OC)c3)C2=O)cc1 ZINC000408535906 558686454 /nfs/dbraw/zinc/68/64/54/558686454.db2.gz OZMUVYFCMUWOFD-INIZCTEOSA-N 0 2 367.361 2.305 40 30 FEEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408536421 558686471 /nfs/dbraw/zinc/68/64/71/558686471.db2.gz RIRZDPZVCCZZIB-LEBHLANCSA-N 0 2 356.769 2.205 40 30 FEEBLN C#CCOc1c(Br)cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1OC ZINC000408814682 558689714 /nfs/dbraw/zinc/68/97/14/558689714.db2.gz HLXJBMMQOCTOTJ-GWCFXTLKSA-N 0 2 372.240 2.258 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(F)cc2)C1=O ZINC000408530323 558686045 /nfs/dbraw/zinc/68/60/45/558686045.db2.gz DZFHCXFZKLZXNY-ZDUSSCGKSA-N 0 2 355.325 2.436 40 30 FEEBLN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408536016 558686201 /nfs/dbraw/zinc/68/62/01/558686201.db2.gz PNARABSGHBQDOY-LBPRGKRZSA-N 0 2 370.296 2.335 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNCc3ccccc3)C2=O)c1 ZINC000408536601 558686478 /nfs/dbraw/zinc/68/64/78/558686478.db2.gz SEZUHCBTVXAQHG-SDLDRHLBSA-N 0 2 351.362 2.165 40 30 FEEBLN CC/N=C1/NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1 ZINC000006438734 539428363 /nfs/dbraw/zinc/42/83/63/539428363.db2.gz RDHFPMQOAFSZSN-JTQLQIEISA-N 0 2 356.245 2.385 40 30 FEEBLN CC/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000006438734 539428371 /nfs/dbraw/zinc/42/83/71/539428371.db2.gz RDHFPMQOAFSZSN-JTQLQIEISA-N 0 2 356.245 2.385 40 30 FEEBLN O=[N+]([O-])c1cnn(Cc2ccc(C=NN3C(=S)N=NC3C(F)F)o2)c1 ZINC000002789868 527415696 /nfs/dbraw/zinc/41/56/96/527415696.db2.gz KZIAZRJMILOGNI-AYSLTRBKSA-N 0 2 369.313 2.133 40 30 FEEBLN CCNc1nc([N-]N=C2c3ccccc3N(C(C)C)C2=O)[nH+]c(NCC)n1 ZINC000102420054 222296626 /nfs/dbraw/zinc/29/66/26/222296626.db2.gz RKMNUNSBIKVDBK-ZVHZXABRSA-N 0 2 368.445 2.306 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408527960 558685726 /nfs/dbraw/zinc/68/57/26/558685726.db2.gz AKWOYGRTQHKELZ-SRRANQMSSA-N 0 2 369.352 2.304 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537660 558686776 /nfs/dbraw/zinc/68/67/76/558686776.db2.gz WNYOCOHKFJBIJW-ZDUSSCGKSA-N 0 2 355.325 2.436 40 30 FEEBLN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c2ccccc21 ZINC000409391846 263555754 /nfs/dbraw/zinc/55/57/54/263555754.db2.gz KAIJAIAAIODJAG-SFQUDFHCSA-N 0 2 370.368 2.336 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000408529700 558686009 /nfs/dbraw/zinc/68/60/09/558686009.db2.gz CYASTBPTQSUFQK-GKXUUXLPSA-N 0 2 365.389 2.474 40 30 FEEBLN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNCc1ccccn1 ZINC000408536424 558686301 /nfs/dbraw/zinc/68/63/01/558686301.db2.gz RIRZDPZVCCZZIB-SAGYFLTASA-N 0 2 356.769 2.205 40 30 FEEBLN C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000408800220 558689895 /nfs/dbraw/zinc/68/98/95/558689895.db2.gz NWMGIGVSSYODQO-FOWTUZBSSA-N 0 2 362.341 2.071 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNCc2ccccc2)C1=O ZINC000408534587 558686451 /nfs/dbraw/zinc/68/64/51/558686451.db2.gz MJBUJLFJTGFAMZ-FAPYRAKZSA-N 0 2 351.362 2.165 40 30 FEEBLN COc1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1 ZINC000408537573 558686718 /nfs/dbraw/zinc/68/67/18/558686718.db2.gz WITNLAFOTNQIEG-CQSZACIVSA-N 0 2 367.361 2.305 40 30 FEEBLN Cc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\O ZINC000104274146 222353880 /nfs/dbraw/zinc/35/38/80/222353880.db2.gz AQYPQUIGWBJPNA-UFPHYQGISA-N 0 2 351.362 2.262 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccc(F)cc2)C1=O ZINC000408530322 558685730 /nfs/dbraw/zinc/68/57/30/558685730.db2.gz DZFHCXFZKLZXNY-CYBMUJFWSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000408527958 558685768 /nfs/dbraw/zinc/68/57/68/558685768.db2.gz AKWOYGRTQHKELZ-PUFAJPFRSA-N 0 2 369.352 2.304 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408534986 558686404 /nfs/dbraw/zinc/68/64/04/558686404.db2.gz NEKADWMBDBCLJG-YQODDJSKSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2ccccc2F)C1=O ZINC000408535875 558686481 /nfs/dbraw/zinc/68/64/81/558686481.db2.gz OWDRSMGYNWVZEM-NSHDSACASA-N 0 2 355.325 2.436 40 30 FEEBLN C/C(=N\NC(N)=S)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100643605 222249376 /nfs/dbraw/zinc/24/93/76/222249376.db2.gz SWQAXEUFXIMKNG-RGVLZGJSSA-N 0 2 352.419 2.254 40 30 FEEBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 ZINC000408527793 558685736 /nfs/dbraw/zinc/68/57/36/558685736.db2.gz ABTSPXHMZAVVPT-INIZCTEOSA-N 0 2 367.361 2.305 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000408528386 558685851 /nfs/dbraw/zinc/68/58/51/558685851.db2.gz BDBRPWZETMBLCM-NGZBARDMSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408534984 558686352 /nfs/dbraw/zinc/68/63/52/558686352.db2.gz NEKADWMBDBCLJG-IXGURIBZSA-N 0 2 365.389 2.474 40 30 FEEBLN C#CC[N@@H+](C)C[C@H]1C[NH+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(OC)cc1 ZINC000015672692 518255649 /nfs/dbraw/zinc/25/56/49/518255649.db2.gz JEWYUPFLPVZFKJ-JENIJYKNSA-N 0 2 370.497 2.092 40 30 biogenic,in-vitro FEEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000408534985 558686364 /nfs/dbraw/zinc/68/63/64/558686364.db2.gz NEKADWMBDBCLJG-SVZNOHIVSA-N 0 2 365.389 2.474 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(F)cc3)C2=O)cc1 ZINC000408535418 558686428 /nfs/dbraw/zinc/68/64/28/558686428.db2.gz OAQZROPKWLJJID-HNNXBMFYSA-N 0 2 355.325 2.436 40 30 FEEBLN COc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(C#N)cc3)C2=O)c1 ZINC000408527862 558686006 /nfs/dbraw/zinc/68/60/06/558686006.db2.gz AEIZHLHTJSSVOF-MRXNPFEDSA-N 0 2 362.345 2.168 40 30 FEEBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccccc3F)C2=O)cc1 ZINC000408535700 558686359 /nfs/dbraw/zinc/68/63/59/558686359.db2.gz OMFGOZRTXDWNHY-ZDUSSCGKSA-N 0 2 355.325 2.436 40 30 FEEBLN N#Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000408537689 558686853 /nfs/dbraw/zinc/68/68/53/558686853.db2.gz WRKGWLSZBPBFDS-CYBMUJFWSA-N 0 2 350.309 2.299 40 30 FEEBLN