smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ncc(CO)c(/C=N/c2ccc3c(c2)N2CCN=C2S3)c1[O-] ZINC000067240605 1101508778 /nfs/dbraw/zinc/50/87/78/1101508778.db2.gz RAMBQXBOMXCPNB-DNTJNYDQSA-N -1 3 340.408 2.620 40 30 EFEBHM COc1ccccc1-c1nc(NC(=O)Cc2c(C)noc2C)n[n-]1 ZINC000036752437 202330470 /nfs/dbraw/zinc/33/04/70/202330470.db2.gz WAOGUWGEOCJTRV-UHFFFAOYSA-N -1 3 327.344 2.916 40 30 EFEBHM Cc1ccc(CN(C)C)cc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000154045342 201394117 /nfs/dbraw/zinc/39/41/17/201394117.db2.gz DBUMJCRRBANWTF-UHFFFAOYSA-N -1 3 329.425 2.729 40 30 EFEBHM COc1ccc(NC(=N)Nc2nc(-c3ccccc3)cc(=O)[n-]2)cc1 ZINC000017070592 471955305 /nfs/dbraw/zinc/95/53/05/471955305.db2.gz VEQITZYLPYNKDL-UHFFFAOYSA-N -1 3 335.367 2.504 40 30 EFEBHM Nc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1Cl)C1=C(CCCC1=O)N2 ZINC000017071621 471956258 /nfs/dbraw/zinc/95/62/58/471956258.db2.gz DQXUQBMZBCBYRP-LBPRGKRZSA-N -1 3 342.786 2.570 40 30 EFEBHM COc1cc(CC/N=C/c2ccccc2[O-])c([N+](=O)[O-])cc1OC ZINC000017128928 471958094 /nfs/dbraw/zinc/95/80/94/471958094.db2.gz RSXJVGBHRBQFFH-WOJGMQOQSA-N -1 3 330.340 2.979 40 30 EFEBHM CC(=N\[O-])/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000019203560 471978322 /nfs/dbraw/zinc/97/83/22/471978322.db2.gz WPUGNAJXMKVPJS-VEHOVBPFSA-N -1 3 345.424 2.836 40 30 EFEBHM Cc1noc2nc(C)cc(C(=O)Nc3nnc(-c4ccccn4)[n-]3)c12 ZINC000053525820 472016432 /nfs/dbraw/zinc/01/64/32/472016432.db2.gz DRMXFDHNWNASJN-UHFFFAOYSA-N -1 3 335.327 2.656 40 30 EFEBHM Cc1noc2nc(C)cc(C(=O)Nc3nc(-c4ccccn4)n[n-]3)c12 ZINC000053525820 472016436 /nfs/dbraw/zinc/01/64/36/472016436.db2.gz DRMXFDHNWNASJN-UHFFFAOYSA-N -1 3 335.327 2.656 40 30 EFEBHM O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2n[n-]nc2c1 ZINC000024507041 472057876 /nfs/dbraw/zinc/05/78/76/472057876.db2.gz MTGZUXIDTRVVDC-UHFFFAOYSA-N -1 3 344.296 2.758 40 30 EFEBHM COc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2OC)cc1 ZINC000102297185 472570869 /nfs/dbraw/zinc/57/08/69/472570869.db2.gz MFAVAKPAEKHETJ-ZDLGFXPLSA-N -1 3 330.340 2.529 40 30 EFEBHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)C[C@H]2CCCC[C@@H]21 ZINC000078795612 472771189 /nfs/dbraw/zinc/77/11/89/472771189.db2.gz BUBPEDKEAKFEKE-DWQUBVKVSA-N -1 3 341.455 2.976 40 30 EFEBHM Cc1cnc([C@H]([N-]S(=O)(=O)c2cccc(C#N)c2)C2CC2)s1 ZINC000096428444 473408499 /nfs/dbraw/zinc/40/84/99/473408499.db2.gz CYCGJQFRFFQXQW-CQSZACIVSA-N -1 3 333.438 2.753 40 30 EFEBHM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cccc2[n-]nnc21 ZINC000187592534 473889136 /nfs/dbraw/zinc/88/91/36/473889136.db2.gz OSMLRWOVZMCQPB-UHFFFAOYSA-N -1 3 337.339 2.695 40 30 EFEBHM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cccc2nn[n-]c21 ZINC000187592534 473889142 /nfs/dbraw/zinc/88/91/42/473889142.db2.gz OSMLRWOVZMCQPB-UHFFFAOYSA-N -1 3 337.339 2.695 40 30 EFEBHM C=CCN(Cc1cccc([N+](=O)[O-])c1)C(=O)c1cccc2n[n-]nc21 ZINC000187592534 473889153 /nfs/dbraw/zinc/88/91/53/473889153.db2.gz OSMLRWOVZMCQPB-UHFFFAOYSA-N -1 3 337.339 2.695 40 30 EFEBHM Cc1sc2nc(C)n(/N=C/c3ccc(O)cc3[O-])c(=O)c2c1C ZINC000000295547 518194490 /nfs/dbraw/zinc/19/44/90/518194490.db2.gz JVNCUAIMNOGJNV-REZTVBANSA-N -1 3 329.381 2.677 40 30 EFEBHM CCc1cnc([C@H](C)[N-]S(=O)(=O)c2cccc(F)c2C#N)s1 ZINC000095433374 218376026 /nfs/dbraw/zinc/37/60/26/218376026.db2.gz UWHPMMHHACPFGL-VIFPVBQESA-N -1 3 339.417 2.756 40 30 EFEBHM O=C1c2ccccc2C(=O)N1/N=C\c1cc(Br)ccc1[O-] ZINC000071647674 257849566 /nfs/dbraw/zinc/84/95/66/257849566.db2.gz FJJQCLDPXCSCAR-IUXPMGMMSA-N -1 3 345.152 2.785 40 30 EFEBHM Cc1ccc(CNC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1F ZINC000008216197 544421395 /nfs/dbraw/zinc/42/13/95/544421395.db2.gz LCKZDARFWXDSIY-UHFFFAOYSA-N -1 3 341.386 2.560 40 30 EFEBHM N#Cc1ccc(S(=O)(=O)[N-]Cc2ccc(Cl)cn2)c(Cl)c1 ZINC000096500100 473452101 /nfs/dbraw/zinc/45/21/01/473452101.db2.gz DBQCTSPJCDOHAB-UHFFFAOYSA-N -1 3 342.207 2.739 40 30 EFEBHM CC(=N\[O-])/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000005545462 471509472 /nfs/dbraw/zinc/50/94/72/471509472.db2.gz LDQISFIIVWOUFV-GLQARNANSA-N -1 3 331.397 2.528 40 30 EFEBHM CCN(Cc1ccccc1)c1ccc(C=NN2CC(=O)[N-]C2=O)cc1 ZINC000007918340 471647279 /nfs/dbraw/zinc/64/72/79/471647279.db2.gz XEXPYJLNAMBMBY-UDWIEESQSA-N -1 3 336.395 2.599 40 30 EFEBHM COC(=O)c1sc([N-]C(=O)c2ccc(C#N)cc2F)c(C#N)c1C ZINC000009142085 471710950 /nfs/dbraw/zinc/71/09/50/471710950.db2.gz BYJUKVVGWBIOMQ-UHFFFAOYSA-N -1 3 343.339 2.978 40 30 EFEBHM C=C[C@H](c1ccccc1)c1c([O-])c(=O)n2c(c1C(=O)OC)CCC2 ZINC000026897282 472154258 /nfs/dbraw/zinc/15/42/58/472154258.db2.gz FBLXPDAERHDJJW-CYBMUJFWSA-N -1 3 325.364 2.605 40 30 EFEBHM N#CCCN(Cc1cccnc1)C(=O)Cc1ccc([O-])cc1Cl ZINC000097236544 472486225 /nfs/dbraw/zinc/48/62/25/472486225.db2.gz DLYZBFVLURSOGF-UHFFFAOYSA-N -1 3 329.787 2.926 40 30 EFEBHM CC(=O)/C(=C/[N-]C(=S)c1cccnc1)C(=O)Nc1ccccc1C ZINC000102979515 472603854 /nfs/dbraw/zinc/60/38/54/472603854.db2.gz MVONRUAZLXPXGR-PTNGSMBKSA-N -1 3 339.420 2.767 40 30 EFEBHM CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716463 472747168 /nfs/dbraw/zinc/74/71/68/472747168.db2.gz FRMZGWWOUXTBAE-OAHLLOKOSA-N -1 3 327.446 2.560 40 30 EFEBHM Cc1ccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c(CN(C)C)c1 ZINC000073314483 472796818 /nfs/dbraw/zinc/79/68/18/472796818.db2.gz ITVGAXMOPQYZBV-UHFFFAOYSA-N -1 3 329.425 2.729 40 30 EFEBHM Cc1nc(C(F)(F)F)ccc1C([O-])=C(C#N)C(=O)Nc1ccccn1 ZINC000195281506 474047539 /nfs/dbraw/zinc/04/75/39/474047539.db2.gz WCTCKZALFISKBI-LLVKDONJSA-N -1 3 348.284 2.765 40 30 EFEBHM O=c1[nH]c2ccccc2c(=O)n1N=Cc1c([O-])ccc2ccccc21 ZINC000254840548 474774399 /nfs/dbraw/zinc/77/43/99/474774399.db2.gz LYIUMYYWDJCYKZ-UHFFFAOYSA-N -1 3 331.331 2.843 40 30 EFEBHM C[C@H]1Oc2c(cccc2C([O-])=C(C#N)c2nc3ccccc3[nH]2)NC1=O ZINC000390834636 476805595 /nfs/dbraw/zinc/80/55/95/476805595.db2.gz JVCRYSNRRIQKKK-PWSUYJOCSA-N -1 3 346.346 2.772 40 30 EFEBHM CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1[O-] ZINC000408929244 476974844 /nfs/dbraw/zinc/97/48/44/476974844.db2.gz IPMDIZLFYIYANS-KTWKVWFASA-N -1 3 326.805 2.976 40 30 EFEBHM N#CC1(C#N)C(=C([O-])c2ccc(Cl)cc2)[C@@]12CC[C@H]1CO[C@@H]2O1 ZINC000012429056 211377798 /nfs/dbraw/zinc/37/77/98/211377798.db2.gz YBGTXIWVFNFQLD-MKVSYHDVSA-N -1 3 328.755 2.708 40 30 EFEBHM CCc1nnc([N-]C(=O)c2c(C)oc(-n3cccc3)c2C#N)s1 ZINC000007667686 210828888 /nfs/dbraw/zinc/82/88/88/210828888.db2.gz AMBJIEMIXVQIBE-UHFFFAOYSA-N -1 3 327.369 2.917 40 30 EFEBHM O=c1[nH]nc(-c2ccccc2)n1N=Cc1c([O-])ccc2ccccc21 ZINC000001650830 471395139 /nfs/dbraw/zinc/39/51/39/471395139.db2.gz DURPQMOKNMDKQS-UDWIEESQSA-N -1 3 330.347 2.979 40 30 EFEBHM C=CCc1c(C)nc(N2CCN(c3ccc(Cl)cc3)CC2)[n-]c1=O ZINC000013611867 471835148 /nfs/dbraw/zinc/83/51/48/471835148.db2.gz KCGOUUVYIZZLSN-UHFFFAOYSA-N -1 3 344.846 2.787 40 30 EFEBHM COc1ccccc1NC(=O)COc1ccc(/C=N/[O-])cc1OC ZINC000013747165 471842976 /nfs/dbraw/zinc/84/29/76/471842976.db2.gz NQHVWJFAYVUKFB-VCHYOVAHSA-N -1 3 330.340 2.529 40 30 EFEBHM CN(C)CCN(Cc1cccc(C#N)c1)C(=O)c1ccc(F)cc1[O-] ZINC000094068037 473172699 /nfs/dbraw/zinc/17/26/99/473172699.db2.gz QDBABYARYIBNHE-UHFFFAOYSA-N -1 3 341.386 2.607 40 30 EFEBHM Cn1cnc2cc(C([O-])=C(C#N)c3ccc(C(F)(F)F)cn3)cnc21 ZINC000195576982 474100402 /nfs/dbraw/zinc/10/04/02/474100402.db2.gz HGFWTTUPYXCXED-LLVKDONJSA-N -1 3 345.284 2.872 40 30 EFEBHM C/C(=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 ZINC000004429519 210192043 /nfs/dbraw/zinc/19/20/43/210192043.db2.gz YFSVTQHHCWZFMB-FOWTUZBSSA-N -1 3 333.369 2.606 40 30 EFEBHM O=S(=O)(N/N=C/c1c([O-])ccc2ccccc21)c1ccccc1 ZINC000003388989 210025621 /nfs/dbraw/zinc/02/56/21/210025621.db2.gz NCTDQVYNIRQRPY-LDADJPATSA-N -1 3 326.377 2.858 40 30 EFEBHM C=CCc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(OC)c1OC ZINC000409083604 242562601 /nfs/dbraw/zinc/56/26/01/242562601.db2.gz LCZXEVZAAPUWTM-NTEUORMPSA-N -1 3 346.408 2.539 40 30 EFEBHM CCNC(=S)N=NCc1cc(Br)c([O-])c(OCC)c1 ZINC000006497296 471547357 /nfs/dbraw/zinc/54/73/57/471547357.db2.gz QPFMRLKMEXWALV-VIZOYTHASA-N -1 3 346.250 2.783 40 30 EFEBHM CC1=C/C(=N\[N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)C1 ZINC000016890105 471951439 /nfs/dbraw/zinc/95/14/39/471951439.db2.gz WQVJFQXHHQHFRS-FOWTUZBSSA-N -1 3 337.401 2.995 40 30 EFEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]/N=C\C=C/c2ccccc2)cc1 ZINC000017146129 471957878 /nfs/dbraw/zinc/95/78/78/471957878.db2.gz BWMATZJVVOZBAS-IYSOPXGGSA-N -1 3 331.353 2.572 40 30 EFEBHM COc1ccc(C(=O)NC(=S)[N-]c2ccccc2C#N)c(OC)c1 ZINC000059294097 472624052 /nfs/dbraw/zinc/62/40/52/472624052.db2.gz QHMXKTUZAZSUGH-UHFFFAOYSA-N -1 3 341.392 2.702 40 30 EFEBHM N#Cc1sccc1S(=O)(=O)[N-][C@H]1C[C@H](Oc2ccccc2)C1 ZINC000585091911 479278526 /nfs/dbraw/zinc/27/85/26/479278526.db2.gz FVGVYGKMNWDJGP-AULYBMBSSA-N -1 3 334.422 2.508 40 30 EFEBHM CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Br)c1[O-] ZINC000096193675 1108075840 /nfs/dbraw/zinc/07/58/40/1108075840.db2.gz KMWVKLKQXPVEIU-WTKPLQERSA-N -1 3 326.146 2.870 40 30 EFEBHM Cc1ccc(C2N=NC(=S)N2N=Cc2ccc(O)cc2[O-])cc1 ZINC000253616980 240311113 /nfs/dbraw/zinc/31/11/13/240311113.db2.gz LIQIPDSYXIFNGO-UHFFFAOYSA-N -1 3 326.381 2.836 40 30 EFEBHM [O-]/N=C1\C[C@@H](c2cn(CCO)nc2-c2ccncc2)c2ccccc21 ZINC000075629583 203321404 /nfs/dbraw/zinc/32/14/04/203321404.db2.gz MRAWBDDTYCKKAS-XEFZIOHMSA-N -1 3 334.379 2.651 40 30 EFEBHM C=CCn1cc(CN2CCc3nc(C)[n-]c(=O)c3C2)c2ccccc21 ZINC000019576552 212045951 /nfs/dbraw/zinc/04/59/51/212045951.db2.gz RURKDAFWBVMNGA-UHFFFAOYSA-N -1 3 334.423 2.777 40 30 EFEBHM CC1=NN(c2ccc(C([O-])=C(C#N)C(=O)Nc3ccccn3)cc2)CC1 ZINC000125258463 473382994 /nfs/dbraw/zinc/38/29/94/473382994.db2.gz PKVOREPVFZLMAM-MRXNPFEDSA-N -1 3 347.378 2.629 40 30 EFEBHM C[C@@]1(C(F)(F)F)C[C@](O)(C(F)(F)F)C[C@]([O-])(C(F)(F)F)O1 ZINC000100045353 472524744 /nfs/dbraw/zinc/52/47/44/472524744.db2.gz ZHZPKMZKYBQGKG-KVQBGUIXSA-N -1 3 336.150 2.662 40 30 EFEBHM C=CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000408624740 476969822 /nfs/dbraw/zinc/96/98/22/476969822.db2.gz UCNUUFRNSCRWIL-UHFFFAOYSA-N -1 3 347.392 2.823 40 30 EFEBHM CCOc1cc(C=NN2C(=O)CSC2=S)cc(Cl)c1[O-] ZINC000409348961 476983207 /nfs/dbraw/zinc/98/32/07/476983207.db2.gz UCGTYYBALHNDNM-LHHJGKSTSA-N -1 3 330.818 2.639 40 30 EFEBHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000225963854 242081578 /nfs/dbraw/zinc/08/15/78/242081578.db2.gz APEMLNYQJKSANO-UHFFFAOYSA-N -1 3 329.381 2.572 40 30 EFEBHM CCc1nnc(Sc2n[n-]c(-c3ccncc3)n2)c(C#N)c1CC ZINC000095411907 218348704 /nfs/dbraw/zinc/34/87/04/218348704.db2.gz WSVCPHXLHYZSKI-UHFFFAOYSA-N -1 3 337.412 2.804 40 30 EFEBHM Cc1ccc(CN(C)C)cc1[N-]S(=O)(=O)c1ccc(C#N)cc1F ZINC000154048912 323220290 /nfs/dbraw/zinc/22/02/90/323220290.db2.gz AOAIIMNLLDBWTO-UHFFFAOYSA-N -1 3 347.415 2.868 40 30 EFEBHM N#Cc1ccc(Cl)c([N-]S(=O)(=O)c2ccc3c(c2)OCO3)c1 ZINC000155018244 323220797 /nfs/dbraw/zinc/22/07/97/323220797.db2.gz KMYCQEUMCGIYJJ-UHFFFAOYSA-N -1 3 336.756 2.741 40 30 EFEBHM CCOc1cc(C([O-])=C(C#N)c2nnc(-c3ccccc3)n2C)ccn1 ZINC000096410813 473389778 /nfs/dbraw/zinc/38/97/78/473389778.db2.gz PZLSGQBTABMTJF-HNNXBMFYSA-N -1 3 347.378 2.766 40 30 EFEBHM CC(/C=C/c1ccccc1)=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016889935 471952067 /nfs/dbraw/zinc/95/20/67/471952067.db2.gz QJPWWLHVQGVEDY-UBFQYUKBSA-N -1 3 345.380 2.962 40 30 EFEBHM [S-][C@@H]1N=C(c2ccccc2)N2[C@H](S)N=C(c3ccccc3)N12 ZINC000031614696 472385561 /nfs/dbraw/zinc/38/55/61/472385561.db2.gz QABJPBWDVZHRSP-HZPDHXFCSA-N -1 3 326.450 2.853 40 30 EFEBHM Cc1csc([C@H]([N-]S(=O)(=O)Cc2cccc(C#N)c2)C2CC2)n1 ZINC000096428393 473407853 /nfs/dbraw/zinc/40/78/53/473407853.db2.gz ZUKUVAAJFZYHTF-OAHLLOKOSA-N -1 3 347.465 2.894 40 30 EFEBHM N#CC(=C([O-])c1ccnn1C1CCCC1)c1nnc2n1CCCCC2 ZINC000096478765 473441106 /nfs/dbraw/zinc/44/11/06/473441106.db2.gz IKYFBOVTEOWSJV-CQSZACIVSA-N -1 3 338.415 2.806 40 30 EFEBHM COC(=O)c1sc(NC(=O)c2n[n-]nc2-c2ccccc2)nc1C ZINC000330031608 475188535 /nfs/dbraw/zinc/18/85/35/475188535.db2.gz AXZJVWKSUXQRNK-UHFFFAOYSA-N -1 3 343.368 2.660 40 30 EFEBHM CCOc1cc(C=N[O-])ccc1OCC(=O)Nc1ccccc1OC ZINC000409018183 476976171 /nfs/dbraw/zinc/97/61/71/476976171.db2.gz YEGLRYDUOJLEIV-UHFFFAOYSA-N -1 3 344.367 2.920 40 30 EFEBHM C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2[O-])C1=O ZINC000409039123 476977182 /nfs/dbraw/zinc/97/71/82/476977182.db2.gz BNNKVWHDEZQBHP-YRNVUSSQSA-N -1 3 338.182 2.824 40 30 EFEBHM O=C(N[O-])c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000226290027 242094828 /nfs/dbraw/zinc/09/48/28/242094828.db2.gz GZKWNFZDRIYNOD-UHFFFAOYSA-N -1 3 327.090 2.736 40 30 EFEBHM CCOC(=O)c1sc([N-]C(=S)NC(=O)C(C)C)c(C#N)c1C ZINC000021596331 472002567 /nfs/dbraw/zinc/00/25/67/472002567.db2.gz DFQLKCJHOOWGHO-UHFFFAOYSA-N -1 3 339.442 2.574 40 30 EFEBHM N#CC(C(=O)Nc1ccccc1)=C([O-])c1ccn(-c2ccc(F)cc2)n1 ZINC000128247979 472424404 /nfs/dbraw/zinc/42/44/04/472424404.db2.gz VSTRUEFBBJNPLL-MRXNPFEDSA-N -1 3 348.337 2.973 40 30 EFEBHM CCCOc1c(I)cc(/C=N\[O-])cc1OC ZINC000100250275 472526726 /nfs/dbraw/zinc/52/67/26/472526726.db2.gz USSIYRZOGHVXPK-QPEQYQDCSA-N -1 3 335.141 2.897 40 30 EFEBHM CSC1C(C(=O)C(C)(C)C)=C(CC(=O)[O-])C(=O)N1CC(C)C ZINC000062716464 472746799 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Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1[C@H](C)C[C@@H]2CCCC[C@@H]21 ZINC000078795618 217123789 /nfs/dbraw/zinc/12/37/89/217123789.db2.gz BUBPEDKEAKFEKE-MRAWALMUSA-N -1 3 341.455 2.976 40 30 EFEBHM C#CCOc1ccc(N(C)C(=O)c2nnc3ccccc3c2[O-])cc1 ZINC000096411233 473390545 /nfs/dbraw/zinc/39/05/45/473390545.db2.gz VSQJWVUXEVAEHX-UHFFFAOYSA-N -1 3 333.347 2.624 40 30 EFEBHM COC(=O)c1sc([N-]C(=O)c2ccccc2[N+](=O)[O-])c(C#N)c1C ZINC000001863062 471399198 /nfs/dbraw/zinc/39/91/98/471399198.db2.gz FNLAVNNQIPAOMQ-UHFFFAOYSA-N -1 3 345.336 2.875 40 30 EFEBHM C=CCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000002812541 471423847 /nfs/dbraw/zinc/42/38/47/471423847.db2.gz DKAXCZIBTPVTIK-XNTDXEJSSA-N -1 3 346.408 2.757 40 30 EFEBHM [O-]c1csc(NN=Cc2cccc(OCc3ccc(F)cc3)c2)n1 ZINC000006225060 471534950 /nfs/dbraw/zinc/53/49/50/471534950.db2.gz UVXKRHWCOJTYBQ-DJKKODMXSA-N -1 3 343.383 2.958 40 30 EFEBHM CC/C(=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000017148071 471958154 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[O-]/N=C1/CCc2cc(-c3cn(CCO)nc3-c3ccncc3)ccc21 ZINC000034640412 202273463 /nfs/dbraw/zinc/27/34/63/202273463.db2.gz DEZZLWQELQORIU-PYCFMQQDSA-N -1 3 334.379 2.729 40 30 EFEBHM COc1cc([O-])c2c(c1Cl)O[C@]1(C2=O)C(OC)=CC(=O)C[C@H]1C ZINC000033986284 295004086 /nfs/dbraw/zinc/00/40/86/295004086.db2.gz KTICLSBYPHKDMM-QZTNRIJFSA-N -1 3 338.743 2.507 40 30 in-vitro EFEBHM CCN(CC)c1ccc(/C=N/c2ccc(S(N)(=O)=O)cc2)c([O-])c1 ZINC000000288467 471344041 /nfs/dbraw/zinc/34/40/41/471344041.db2.gz FIPKRYYNWIBJEI-XDHOZWIPSA-N -1 3 347.440 2.636 40 30 EFEBHM COc1cccc(OC)c1C(=O)NC(=S)[N-]c1ccccc1C#N ZINC000000559764 471370955 /nfs/dbraw/zinc/37/09/55/471370955.db2.gz ZKCYVBJVVORDQB-UHFFFAOYSA-N -1 3 341.392 2.702 40 30 EFEBHM N#CC(=NNc1ccc([N+](=O)[O-])cc1)c1nc2ccccc2c(=O)[n-]1 ZINC000004262765 471462272 /nfs/dbraw/zinc/46/22/72/471462272.db2.gz MMLDRROFKZHCTB-KGENOOAVSA-N -1 3 334.295 2.583 40 30 EFEBHM Cc1ncc(CO)c(C=NN2CC(c3ccccc3)=NC2=S)c1[O-] ZINC000006211039 471535414 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N#CCCN(C(=O)COC(=O)c1ccc([O-])cc1)c1ccc(F)cc1 ZINC000003523495 526450417 /nfs/dbraw/zinc/45/04/17/526450417.db2.gz HTKDPMWGYBFJFY-UHFFFAOYSA-N -1 3 342.326 2.635 40 30 EFEBHM CCCCCCCCNC(=O)c1c([O-])nc2c(C)cccn2c1=O ZINC000226822457 1249017931 /nfs/dbraw/zinc/01/79/31/1249017931.db2.gz AMZWMMDAZSACFJ-UHFFFAOYSA-N -1 3 331.416 2.799 40 30 EFEBHM CCCCCCCCNC(=O)c1c(=O)nc2c(C)cccn2c1[O-] ZINC000226822457 1249017947 /nfs/dbraw/zinc/01/79/47/1249017947.db2.gz AMZWMMDAZSACFJ-UHFFFAOYSA-N -1 3 331.416 2.799 40 30 EFEBHM CS/C(=N/N=C/c1ccccc1[O-])N/N=C/c1ccccc1O ZINC000100930587 219112210 /nfs/dbraw/zinc/11/22/10/219112210.db2.gz FJQNFEHTCRWTCR-ODPUSEOTSA-N -1 3 328.397 2.774 40 30 EFEBHM CCc1cnc([C@@H](C)[N-]S(=O)(=O)c2cccc(F)c2C#N)s1 ZINC000095433373 218376065 /nfs/dbraw/zinc/37/60/65/218376065.db2.gz UWHPMMHHACPFGL-SECBINFHSA-N -1 3 339.417 2.756 40 30 EFEBHM COC(=O)c1sc([N-]C(=S)NC(=O)C(C)(C)C)c(C#N)c1C ZINC000021596383 263994651 /nfs/dbraw/zinc/99/46/51/263994651.db2.gz TVBUWTFSYCFHEZ-UHFFFAOYSA-N -1 3 339.442 2.574 40 30 EFEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C([O-])=CC(=O)C[C@H]1C ZINC000003978450 295006341 /nfs/dbraw/zinc/00/63/41/295006341.db2.gz KUTVEHNZHKAAAO-QZTNRIJFSA-N -1 3 338.743 2.722 40 30 in-vitro EFEBHM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C([O-])C[C@H]1C ZINC000003978450 295006344 /nfs/dbraw/zinc/00/63/44/295006344.db2.gz KUTVEHNZHKAAAO-QZTNRIJFSA-N -1 3 338.743 2.722 40 30 in-vitro EFEBHM CCOc1cc(C([O-])=C(C#N)c2nnc(-c3ccccc3)n2C)ccn1 ZINC000096410812 473389512 /nfs/dbraw/zinc/38/95/12/473389512.db2.gz PZLSGQBTABMTJF-OAHLLOKOSA-N -1 3 347.378 2.766 40 30 EFEBHM Cc1c(/N=C/c2c(C)cc(O)cc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000003096744 471431740 /nfs/dbraw/zinc/43/17/40/471431740.db2.gz BTNMBDFYPHRBJC-RGVLZGJSSA-N -1 3 337.379 2.955 40 30 EFEBHM CC(=N\[O-])/C(=N\NS(=O)(=O)c1ccccc1)c1ccc(C)cc1 ZINC000005543052 471509623 /nfs/dbraw/zinc/50/96/23/471509623.db2.gz ZKSXQKQGKPFUQL-BSEKWEKLSA-N -1 3 331.397 2.528 40 30 EFEBHM O=[N+]([O-])c1ccc(N=NCc2cc(Br)ccc2[O-])nc1 ZINC000006615048 471554716 /nfs/dbraw/zinc/55/47/16/471554716.db2.gz ZQIADEYGHBCJQP-GIDUJCDVSA-N -1 3 337.133 2.904 40 30 EFEBHM CCC/C(=N\[N-]S(=O)(=O)Cc1ccccc1)c1ccc(O)cc1O ZINC000016611440 471944100 /nfs/dbraw/zinc/94/41/00/471944100.db2.gz OLHCFWHXNRMXLW-FBMGVBCBSA-N -1 3 348.424 2.722 40 30 EFEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc2nsnc2c1 ZINC000057313311 472414945 /nfs/dbraw/zinc/41/49/45/472414945.db2.gz JXJQZOWOXUXILL-UHFFFAOYSA-N -1 3 339.405 2.690 40 30 EFEBHM N#CC(C(=O)Nc1ccccc1)=C([O-])c1ccn(-c2ccc(F)cc2)n1 ZINC000128247749 472424375 /nfs/dbraw/zinc/42/43/75/472424375.db2.gz VSTRUEFBBJNPLL-INIZCTEOSA-N -1 3 348.337 2.973 40 30 EFEBHM C/N=C1/S/C(=C\c2cc(Br)ccc2[O-])C(=O)N1C ZINC000059104664 472621999 /nfs/dbraw/zinc/62/19/99/472621999.db2.gz PYRXWIVXFONREB-NVWBTOBJSA-N -1 3 327.203 2.687 40 30 EFEBHM CC/C(=N\OC(=O)CO/N=C(\C)c1nccs1)c1ccccc1[O-] ZINC000065389341 472932938 /nfs/dbraw/zinc/93/29/38/472932938.db2.gz FZBKUXKWNLAKCK-NWLVNBMCSA-N -1 3 347.396 2.947 40 30 EFEBHM [O-]c1csc(NN=Cc2ccccc2OCC2=CC[C@H](F)C=C2)n1 ZINC000003255921 527017203 /nfs/dbraw/zinc/01/72/03/527017203.db2.gz QPJSRRDJNPDABQ-MRGVZLDZSA-N -1 3 345.399 2.843 40 30 EFEBHM CC/C(=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000004683688 210246467 /nfs/dbraw/zinc/24/64/67/210246467.db2.gz PRTJYFDLWOCLTK-FOCLMDBBSA-N -1 3 333.369 2.687 40 30 EFEBHM O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)ccc1[O-] ZINC000000160821 209459539 /nfs/dbraw/zinc/45/95/39/209459539.db2.gz YUUOZECVZZSAST-CAOOACKPSA-N -1 3 344.168 2.930 40 30 EFEBHM C#CCn1cc(CN2CCc3c(nc(C)[n-]c3=O)C2)c2ccccc21 ZINC000019576635 212045707 /nfs/dbraw/zinc/04/57/07/212045707.db2.gz RRMWCUGZZNVLAI-UHFFFAOYSA-N -1 3 332.407 2.637 40 30 EFEBHM CCC(=N\[O-])/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccccc1 ZINC000019205464 212004798 /nfs/dbraw/zinc/00/47/98/212004798.db2.gz ITRWOJUXHBNTSN-XTCPURHUSA-N -1 3 345.424 2.918 40 30 EFEBHM C=CCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000006430554 210632911 /nfs/dbraw/zinc/63/29/11/210632911.db2.gz JIXHXXSZJCUFPP-UHFFFAOYSA-N -1 3 334.372 2.542 40 30 EFEBHM COc1c([O-])ccc(C=NNc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-] ZINC000016194648 471928639 /nfs/dbraw/zinc/92/86/39/471928639.db2.gz UFWJMURXHVNGLX-OVCLIPMQSA-N -1 3 332.272 2.663 40 30 EFEBHM COc1ccc(-c2cc(=O)[n-]c(NC(=N)Nc3ccccc3)n2)cc1 ZINC000017070595 471955392 /nfs/dbraw/zinc/95/53/92/471955392.db2.gz KXVPQCMYDHZIGR-UHFFFAOYSA-N -1 3 335.367 2.504 40 30 EFEBHM [S-][C@H]1N=C(c2ccccc2)N2[C@@H](S)N=C(c3ccccc3)N12 ZINC000031614692 472385655 /nfs/dbraw/zinc/38/56/55/472385655.db2.gz QABJPBWDVZHRSP-HOTGVXAUSA-N -1 3 326.450 2.853 40 30 EFEBHM CC(=O)/C(=C\[N-]C(=S)c1cccnc1)C(=O)Nc1ccccc1C ZINC000104301736 472665367 /nfs/dbraw/zinc/66/53/67/472665367.db2.gz MVONRUAZLXPXGR-RVDMUPIBSA-N -1 3 339.420 2.767 40 30 EFEBHM Cc1cnc([C@@H]([N-]S(=O)(=O)Cc2cccc(C#N)c2)C2CC2)s1 ZINC000096428447 473408813 /nfs/dbraw/zinc/40/88/13/473408813.db2.gz CWQAANDGOWMPOV-HNNXBMFYSA-N -1 3 347.465 2.894 40 30 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