smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=N/c2ccccc2C)cc(I)c1[O-] ZINC000005336068 570344774 /nfs/dbraw/zinc/34/47/74/570344774.db2.gz NSIDBEABGORVLK-VCHYOVAHSA-N -1 3 381.213 4.455 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccc(C)cc1C ZINC000006959438 570403990 /nfs/dbraw/zinc/40/39/90/570403990.db2.gz SIJBQWBEZKXYPG-FBHDLOMBSA-N -1 3 376.840 4.181 40 30 GIEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005409083 570664298 /nfs/dbraw/zinc/66/42/98/570664298.db2.gz KEXXRZOMLPMOEA-HXUWFJFHSA-N -1 3 388.398 4.312 40 30 GIEBHM [O-]c1ccc2ccccc2c1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 ZINC000016922644 570935131 /nfs/dbraw/zinc/93/51/31/570935131.db2.gz VQSMXXOIRBRSML-QRVIBDJDSA-N -1 3 379.529 4.312 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(I)c1OCc1ccccc1 ZINC000137787906 571006970 /nfs/dbraw/zinc/00/69/70/571006970.db2.gz KWQIDTPAKFDVSB-ZDLGFXPLSA-N -1 3 397.212 4.077 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccccc1Cl ZINC000006959474 817729109 /nfs/dbraw/zinc/72/91/09/817729109.db2.gz AOKRGQGUWASNJI-UKWGHVSLSA-N -1 3 383.231 4.218 40 30 GIEBHM CCCCCCCCCS(=O)(=O)[N-]/N=C(\C)c1ccc(OC)c(OC)c1 ZINC000100167819 520029797 /nfs/dbraw/zinc/02/97/97/520029797.db2.gz VKABMYRXMHOMAL-CAPFRKAQSA-N -1 3 384.542 4.098 40 30 GIEBHM CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Cl)c1[O-] ZINC000408865973 528196964 /nfs/dbraw/zinc/19/69/64/528196964.db2.gz FOOMZUHVSVCKDZ-DHDCSXOGSA-N -1 3 392.839 4.475 40 30 GIEBHM CCOc1cc(/C=N\[O-])ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551899 528200697 /nfs/dbraw/zinc/20/06/97/528200697.db2.gz NHZJADTWBGMDSV-UKWGHVSLSA-N -1 3 383.231 4.218 40 30 GIEBHM COc1cc(/C=N/c2ccc(C)cc2C)cc(I)c1[O-] ZINC000003068578 570299650 /nfs/dbraw/zinc/29/96/50/570299650.db2.gz OARLLUTXWRDVNL-GIJQJNRQSA-N -1 3 381.213 4.373 40 30 GIEBHM COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1[O-] ZINC000059105759 570650361 /nfs/dbraw/zinc/65/03/61/570650361.db2.gz FUCVYIXXYGRECN-RIYZIHGNSA-N -1 3 378.812 4.085 40 30 GIEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000006244982 570669054 /nfs/dbraw/zinc/66/90/54/570669054.db2.gz KEXXRZOMLPMOEA-FQEVSTJZSA-N -1 3 388.398 4.312 40 30 GIEBHM COc1cc(/C=N/c2cc(C)ccc2C)cc(I)c1[O-] ZINC000001229634 570714243 /nfs/dbraw/zinc/71/42/43/570714243.db2.gz GGBRYGLFKJYDKZ-GIJQJNRQSA-N -1 3 381.213 4.373 40 30 GIEBHM CCc1ccc(/N=C/c2cc(I)c([O-])c(OC)c2)cc1 ZINC000008084414 817996548 /nfs/dbraw/zinc/99/65/48/817996548.db2.gz UJQDMEIYDXHERT-VCHYOVAHSA-N -1 3 381.213 4.318 40 30 GIEBHM COc1cc(/C=N/c2cccc(C)c2C)cc(I)c1[O-] ZINC000409202194 231179057 /nfs/dbraw/zinc/17/90/57/231179057.db2.gz PWFWKJBQZZIZMO-GIJQJNRQSA-N -1 3 381.213 4.373 40 30 GIEBHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccccc3)sc2C1 ZINC000006824557 204213016 /nfs/dbraw/zinc/21/30/16/204213016.db2.gz WCWFHEALQKDFAE-FROQITRMSA-N -1 3 381.526 4.271 40 30 GIEBHM Cc1cc(Br)cc(/C=N/c2ccccc2N2CCOCC2)c1[O-] ZINC000032115480 526153523 /nfs/dbraw/zinc/15/35/23/526153523.db2.gz LYNCYHHGHWRFGG-UDWIEESQSA-N -1 3 375.266 4.050 40 30 GIEBHM C=CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1cccc([O-])c1 ZINC000016711960 570931677 /nfs/dbraw/zinc/93/16/77/570931677.db2.gz JWTPBRBPPHIHCX-WGZDZCCCSA-N -1 3 381.413 4.090 40 30 GIEBHM O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc(Cl)ccc1[O-] ZINC000409405384 231201048 /nfs/dbraw/zinc/20/10/48/231201048.db2.gz UJEZRELAQJNTHL-UHFFFAOYSA-N -1 3 375.815 4.305 40 30 GIEBHM COc1ccc2oc(=O)c(-c3csc(/N=C/c4ccccc4[O-])n3)cc2c1 ZINC000001192447 205706833 /nfs/dbraw/zinc/70/68/33/205706833.db2.gz YTXHUUVFRIKDJR-UFFVCSGVSA-N -1 3 378.409 4.381 40 30 GIEBHM Cc1ccc(NC(=O)C(=O)C=C([O-])C2=C(C)Nc3ccccc3S2)cc1C ZINC000102955465 570293582 /nfs/dbraw/zinc/29/35/82/570293582.db2.gz IDKWPRGMTUJTHN-UHFFFAOYSA-N -1 3 380.469 4.220 40 30 GIEBHM O=C(C(=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000104259291 570300306 /nfs/dbraw/zinc/30/03/06/570300306.db2.gz ODXUDQOXIGERFQ-QOCHGBHMSA-N -1 3 390.355 4.202 40 30 GIEBHM COc1ccccc1NC(=O)c1sc([N-]C(=O)c2ccco2)c(C#N)c1C ZINC000000838411 570380960 /nfs/dbraw/zinc/38/09/60/570380960.db2.gz QRKSWGKMASDQGL-UHFFFAOYSA-N -1 3 381.413 4.034 40 30 GIEBHM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)ccc3[O-])S2)cc1 ZINC000408532641 231052978 /nfs/dbraw/zinc/05/29/78/231052978.db2.gz OKIKCKYBEIIEJC-DHDCSXOGSA-N -1 3 389.274 4.355 40 30 GIEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000006656761 204188561 /nfs/dbraw/zinc/18/85/61/204188561.db2.gz JGDYSKANGAYDEF-GFCCVEGCSA-N -1 3 399.541 4.270 40 30 GIEBHM COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Cl)c1[O-] ZINC000408872876 533474359 /nfs/dbraw/zinc/47/43/59/533474359.db2.gz KNGGLIXGKGUAGK-ZSOIEALJSA-N -1 3 378.812 4.085 40 30 GIEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)ccc1[O-] ZINC000020027253 520494859 /nfs/dbraw/zinc/49/48/59/520494859.db2.gz ACLDAAVJGYXSLV-GOSISDBHSA-N -1 3 389.879 4.213 40 30 GIEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1cccc(OCc2ccccc2)c1 ZINC000408623932 534818239 /nfs/dbraw/zinc/81/82/39/534818239.db2.gz SVZAKXIWTMQIRS-UHFFFAOYSA-N -1 3 387.464 4.264 40 30 GIEBHM Cc1cncc(CN2CCC[C@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c1 ZINC000585294440 570720217 /nfs/dbraw/zinc/72/02/17/570720217.db2.gz FOSGKQQLWGYYOW-SFHVURJKSA-N -1 3 376.489 4.194 40 30 GIEBHM Cc1sc([N-]C(=S)NC(=O)C=Cc2ccc(Cl)cc2)c(C#N)c1C ZINC000408628214 231087997 /nfs/dbraw/zinc/08/79/97/231087997.db2.gz QXXVZUZTGCSUGO-VMPITWQZSA-N -1 3 375.906 4.416 40 30 GIEBHM O=C1NC(=Nc2ccccc2F)S/C1=C\c1cc(Br)ccc1[O-] ZINC000408873984 534783245 /nfs/dbraw/zinc/78/32/45/534783245.db2.gz YESHMYRKQSIHOU-ZSOIEALJSA-N -1 3 393.237 4.185 40 30 GIEBHM O=C1[N-]/C(=N\N=C\c2cccs2)S[C@H]1Cc1ccc(SC(F)F)cc1 ZINC000005716274 527043327 /nfs/dbraw/zinc/04/33/27/527043327.db2.gz MDUJEVDLFHTHII-PFHXIJNMSA-N -1 3 397.497 4.227 40 30 GIEBHM C=CCOc1cccc([N-]S(=O)(=O)c2cc(C(C)C)c(OC)cc2C)c1 ZINC000223576848 570295055 /nfs/dbraw/zinc/29/50/55/570295055.db2.gz KDTWADMJXWTCGX-UHFFFAOYSA-N -1 3 375.490 4.493 40 30 GIEBHM CCOc1cc(/C=N/c2ccc(C)cc2)cc(I)c1[O-] ZINC000005336054 817575071 /nfs/dbraw/zinc/57/50/71/817575071.db2.gz CYDKWXYSQZFZNU-VCHYOVAHSA-N -1 3 381.213 4.455 40 30 GIEBHM CCC(=O)Nc1ccc(/N=C/c2cc(Br)cc(OC)c2[O-])cc1 ZINC000006755729 204201039 /nfs/dbraw/zinc/20/10/39/204201039.db2.gz VPGDLRXYHMXQFM-VXLYETTFSA-N -1 3 377.238 4.262 40 30 GIEBHM CCCC/C(=N\NS(=O)(=O)c1ccccc1)c1cc(Cl)c(C)cc1[O-] ZINC000019596533 519886851 /nfs/dbraw/zinc/88/68/51/519886851.db2.gz YFRMNBMWUWGACG-LVZFUZTISA-N -1 3 380.897 4.227 40 30 GIEBHM Cc1ccc(C)c(NC(=O)C(=O)C=C([O-])C2=C(C)Nc3ccccc3S2)c1 ZINC000102948925 570293529 /nfs/dbraw/zinc/29/35/29/570293529.db2.gz WBZYQVHSUBWZCY-UHFFFAOYSA-N -1 3 380.469 4.220 40 30 GIEBHM COc1ccc(/C(=N/[O-])c2ccccc2/C(=N\O)c2ccc(OC)cc2)cc1 ZINC000104249641 570300227 /nfs/dbraw/zinc/30/02/27/570300227.db2.gz MKJDSBCMBKUHCH-SXAUZNKPSA-N -1 3 376.412 4.157 40 30 GIEBHM CCOc1cc(/C=C/C(=O)c2ccccc2)cc(I)c1[O-] ZINC000408617638 570369828 /nfs/dbraw/zinc/36/98/28/570369828.db2.gz AUGMSEFDQAJSOX-CMDGGOBGSA-N -1 3 394.208 4.292 40 30 GIEBHM CCOc1cc(/C=N/[O-])cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000006959429 570403993 /nfs/dbraw/zinc/40/39/93/570403993.db2.gz JIQXYYKHVULBNP-AWQFTUOYSA-N -1 3 383.231 4.218 40 30 GIEBHM COc1c(C)cccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000006860775 817720638 /nfs/dbraw/zinc/72/06/38/817720638.db2.gz RHVZGHZDKYZOQY-NSHDSACASA-N -1 3 399.541 4.188 40 30 GIEBHM Cc1sc([N-]C(=S)NC(=O)c2ccccc2Br)c(C#N)c1C ZINC000408628578 231088540 /nfs/dbraw/zinc/08/85/40/231088540.db2.gz VBSYCPFYWZANIS-UHFFFAOYSA-N -1 3 394.319 4.126 40 30 GIEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(OCc2ccccc2)cc1 ZINC000408619013 534818155 /nfs/dbraw/zinc/81/81/55/534818155.db2.gz FOBXEXPUFNAFHM-UHFFFAOYSA-N -1 3 387.464 4.264 40 30 GIEBHM Cc1ccccc1/N=C1/NC(=O)/C(=C\c2cc(Br)ccc2[O-])S1 ZINC000004470953 209121726 /nfs/dbraw/zinc/12/17/26/209121726.db2.gz GKEHBKKJSTVNKA-OQLLNIDSSA-N -1 3 389.274 4.355 40 30 GIEBHM N#Cc1ccnc([N-]c2nc([C@@H]3CCCCN3Cc3ccncc3)cs2)c1 ZINC000585294925 570717671 /nfs/dbraw/zinc/71/76/71/570717671.db2.gz LPTSKIQEHKMTGN-SFHVURJKSA-N -1 3 376.489 4.276 40 30 GIEBHM [O-]c1cccc(/N=C\c2cc(Br)c(I)o2)c1 ZINC000408953981 231135292 /nfs/dbraw/zinc/13/52/92/231135292.db2.gz RESGVJNNJHZHSR-NSIKDUERSA-N -1 3 391.990 4.103 40 30 GIEBHM Cc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1C ZINC000006846156 206685615 /nfs/dbraw/zinc/68/56/15/206685615.db2.gz XVBBQFYXDYILIY-LLVKDONJSA-N -1 3 383.542 4.488 40 30 GIEBHM O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Br)ccc1[O-] ZINC000016428155 570924424 /nfs/dbraw/zinc/92/44/24/570924424.db2.gz NIKAOXZMTRSVLN-ZSOIEALJSA-N -1 3 393.237 4.185 40 30 GIEBHM CC1(N=Cc2cc(Cl)ccc2[O-])COP(=O)(Nc2ccccc2)OC1 ZINC000018066843 207092687 /nfs/dbraw/zinc/09/26/87/207092687.db2.gz KYHPHLIMSYBBBD-VXLYETTFSA-N -1 3 380.768 4.490 40 30 GIEBHM CCOC(=O)C(=NN=c1[n-]c(C(F)(F)F)nc2ccccc21)c1ccccc1 ZINC000038663358 207313779 /nfs/dbraw/zinc/31/37/79/207313779.db2.gz MYOCGBVMLJTBCU-MFKUBSTISA-N -1 3 388.349 4.028 40 30 GIEBHM CCOC(=O)C(=NN=c1nc(C(F)(F)F)[n-]c2ccccc21)c1ccccc1 ZINC000038663358 207313782 /nfs/dbraw/zinc/31/37/82/207313782.db2.gz MYOCGBVMLJTBCU-MFKUBSTISA-N -1 3 388.349 4.028 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100250315 520646916 /nfs/dbraw/zinc/64/69/16/520646916.db2.gz HBRBBCPACXHGRX-NVMNQCDNSA-N -1 3 395.209 4.143 40 30 GIEBHM COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc([O-])c3)N(C)C1=O)S2 ZINC000100505353 525547267 /nfs/dbraw/zinc/54/72/67/525547267.db2.gz XULBGXJQMOHXEJ-FRKBGCJLSA-N -1 3 399.497 4.005 40 30 GIEBHM C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nnc1-c1ccccc1[O-] ZINC000408600468 527336957 /nfs/dbraw/zinc/33/69/57/527336957.db2.gz ZHAWLWIOKZIPHU-UHFFFAOYSA-N -1 3 394.500 4.184 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1cc(C)ccc1C ZINC000409266620 528201478 /nfs/dbraw/zinc/20/14/78/528201478.db2.gz QMJAEZRSBMFMSI-FBHDLOMBSA-N -1 3 376.840 4.181 40 30 GIEBHM CCOc1cc(Cl)cc(C=Nc2ccc(NC(=S)NC(C)=O)cc2)c1[O-] ZINC000006242466 570473976 /nfs/dbraw/zinc/47/39/76/570473976.db2.gz MIOCVKATNCJOBW-KEBDBYFISA-N -1 3 391.880 4.028 40 30 GIEBHM [O-]c1ccc(I)cc1C=NN=c1[nH]c2ccccc2s1 ZINC000059514293 570660020 /nfs/dbraw/zinc/66/00/20/570660020.db2.gz NYKCHQPMJDAQQA-LZYBPNLTSA-N -1 3 395.225 4.053 40 30 GIEBHM O=C1CS/C(=N\N=C\c2ccc(-c3cc(Cl)c(Cl)cc3Cl)o2)[N-]1 ZINC000016430341 570924692 /nfs/dbraw/zinc/92/46/92/570924692.db2.gz YTWSLVJREPISEH-BLLMUTORSA-N -1 3 388.663 4.460 40 30 GIEBHM COCC/N=c1/scc(-c2ccco2)n1/N=C/c1c([O-])ccc2ccccc21 ZINC000102925798 522829918 /nfs/dbraw/zinc/82/99/18/522829918.db2.gz MLXZFVXBGZZYNH-XYHPYLCDSA-N -1 3 393.468 4.098 40 30 GIEBHM COc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1 ZINC000066088109 524534118 /nfs/dbraw/zinc/53/41/18/524534118.db2.gz LYGUSYULYRCYJI-NRFANRHFSA-N -1 3 385.419 4.478 40 30 GIEBHM COc1ccccc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1 ZINC000066088109 524534125 /nfs/dbraw/zinc/53/41/25/524534125.db2.gz LYGUSYULYRCYJI-NRFANRHFSA-N -1 3 385.419 4.478 40 30 GIEBHM Cc1cc(Br)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1[O-] ZINC000022388268 526153086 /nfs/dbraw/zinc/15/30/86/526153086.db2.gz KVZNLWGJAHJOMU-CIAFOILYSA-N -1 3 389.293 4.046 40 30 GIEBHM O=[N+]([O-])c1ccc(NC(=Nc2ccc([O-])cc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000004531763 570382370 /nfs/dbraw/zinc/38/23/70/570382370.db2.gz YTWYWIHAVPNRJM-UHFFFAOYSA-N -1 3 378.344 4.399 40 30 GIEBHM Cc1ccccc1/N=C1\NC(=O)/C(=C/c2cc(Br)ccc2[O-])S1 ZINC000002773560 570721060 /nfs/dbraw/zinc/72/10/60/570721060.db2.gz GKEHBKKJSTVNKA-DHDCSXOGSA-N -1 3 389.274 4.355 40 30 GIEBHM [O-]c1cc(O)ccc1-c1cs/c(=N\C2CCCCC2)n1/N=C/c1ccccn1 ZINC000012831405 570723409 /nfs/dbraw/zinc/72/34/09/570723409.db2.gz HGMZWKSKMRRXJG-CPMJGDOVSA-N -1 3 394.500 4.138 40 30 GIEBHM CCCCCCCCCCS(=O)(=O)[N-]/N=C(C(\C)=N\O)/c1ccccc1 ZINC000100934050 528126381 /nfs/dbraw/zinc/12/63/81/528126381.db2.gz HVDSUIZXZQPGFG-PBTQVVNISA-N -1 3 381.542 4.301 40 30 GIEBHM CCCCCCCCCCS(=O)(=O)N/N=C(C(\C)=N\[O-])/c1ccccc1 ZINC000100934050 528126386 /nfs/dbraw/zinc/12/63/86/528126386.db2.gz HVDSUIZXZQPGFG-PBTQVVNISA-N -1 3 381.542 4.301 40 30 GIEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc(Cl)cc3)n2)cc1 ZINC000020555629 570277602 /nfs/dbraw/zinc/27/76/02/570277602.db2.gz VELSZWOBNWZOOS-UHFFFAOYSA-N -1 3 399.907 4.082 40 30 GIEBHM Cc1cccnc1CN1CCC[C@@H]1c1csc([N-]c2cc(C#N)ccn2)n1 ZINC000585295363 570279825 /nfs/dbraw/zinc/27/98/25/570279825.db2.gz WQEWNOOEVSFQQF-GOSISDBHSA-N -1 3 376.489 4.194 40 30 GIEBHM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(OC)c2[O-])cc1 ZINC000006386252 570743563 /nfs/dbraw/zinc/74/35/63/570743563.db2.gz LEJJXLCRWYQIQW-KEBDBYFISA-N -1 3 391.880 4.028 40 30 GIEBHM Cc1cc(C)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000017078369 570926497 /nfs/dbraw/zinc/92/64/97/570926497.db2.gz FKZRJINBVOSLTC-LLVKDONJSA-N -1 3 383.542 4.488 40 30 GIEBHM CCCC(CCC)=N/N=C1\SC(CC(=O)[O-])C(=O)N1c1ccc(C)cc1 ZINC000059475401 570657788 /nfs/dbraw/zinc/65/77/88/570657788.db2.gz YXDRKDQYXFHKOZ-XOMICKMZSA-N -1 3 375.494 4.230 40 30 GIEBHM CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(Br)c1[O-] ZINC000007939544 570763230 /nfs/dbraw/zinc/76/32/30/570763230.db2.gz PPMPVNDHYHNHPR-RUDMXATFSA-N -1 3 377.234 4.458 40 30 GIEBHM Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2Br)cc1Cl ZINC000409262092 231188643 /nfs/dbraw/zinc/18/86/43/231188643.db2.gz FAYVBKGKZFSHMN-UWVJOHFNSA-N -1 3 397.656 4.237 40 30 GIEBHM O=c1[nH]c2ccc(/N=C/c3c([O-])ccc4cc(Br)ccc43)cc2[nH]1 ZINC000016384183 221362275 /nfs/dbraw/zinc/36/22/75/221362275.db2.gz AQWGSBHYJQLIAU-AWQFTUOYSA-N -1 3 382.217 4.228 40 30 GIEBHM N#Cc1c(-c2ccccc2)nn2c1N=N[C@H]2c1cc(-c2ccco2)nc(=S)[n-]1 ZINC000016491825 221363596 /nfs/dbraw/zinc/36/35/96/221363596.db2.gz ZEBVCFKCTBHEQR-GOSISDBHSA-N -1 3 385.412 4.405 40 30 GIEBHM C=CCn1c(SCC(=O)Nc2cc(C)ccc2F)nnc1-c1ccccc1[O-] ZINC000408600487 527337423 /nfs/dbraw/zinc/33/74/23/527337423.db2.gz ZVEGKVYNQFPHNW-UHFFFAOYSA-N -1 3 398.463 4.015 40 30 GIEBHM COc1ccc(/C(=N\[O-])c2ccccc2/C(=N/O)c2ccc(OC)cc2)cc1 ZINC000104249646 570300246 /nfs/dbraw/zinc/30/02/46/570300246.db2.gz MKJDSBCMBKUHCH-MBALSZOMSA-N -1 3 376.412 4.157 40 30 GIEBHM CCOc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c1 ZINC000006657196 570518199 /nfs/dbraw/zinc/51/81/99/570518199.db2.gz VPBYUYOSMCCFGB-GFCCVEGCSA-N -1 3 399.541 4.270 40 30 GIEBHM [O-]c1csc(NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)cc2)n1 ZINC000059194218 570651705 /nfs/dbraw/zinc/65/17/05/570651705.db2.gz MYOOGSITCAROBT-DNTJNYDQSA-N -1 3 394.283 4.125 40 30 GIEBHM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(C)c2[O-])cc1 ZINC000006386247 570743758 /nfs/dbraw/zinc/74/37/58/570743758.db2.gz LLPZTTBLBXEYPM-KEBDBYFISA-N -1 3 375.881 4.328 40 30 GIEBHM COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1[O-] ZINC000409100306 533481158 /nfs/dbraw/zinc/48/11/58/533481158.db2.gz UHGAULFEVAGHCQ-IFRROFPPSA-N -1 3 389.717 4.427 40 30 GIEBHM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1[O-] ZINC000409100306 533481164 /nfs/dbraw/zinc/48/11/64/533481164.db2.gz UHGAULFEVAGHCQ-IFRROFPPSA-N -1 3 389.717 4.427 40 30 GIEBHM CCC/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cc(Cl)c(C)cc1[O-] ZINC000055129755 521658291 /nfs/dbraw/zinc/65/82/91/521658291.db2.gz DWIGKNLRTOMSDK-LVZFUZTISA-N -1 3 380.897 4.145 40 30 GIEBHM C=CCn1c(SCC(=O)Nc2cc(F)ccc2C)nnc1-c1ccccc1[O-] ZINC000408599517 527336655 /nfs/dbraw/zinc/33/66/55/527336655.db2.gz IKIVOHVUPNZEED-UHFFFAOYSA-N -1 3 398.463 4.015 40 30 GIEBHM CCOc1cc(/C=N/NCc2ccccc2Cl)cc(Br)c1[O-] ZINC000008811381 570735817 /nfs/dbraw/zinc/73/58/17/570735817.db2.gz AOYNIOAQQRCNSK-DJKKODMXSA-N -1 3 383.673 4.331 40 30 GIEBHM O=[N+]([O-])c1ccc(COc2c(Cl)cc(/C=N\[O-])cc2Br)cc1 ZINC000226339617 570791763 /nfs/dbraw/zinc/79/17/63/570791763.db2.gz QXUADBWDCBZOJC-IDUWFGFVSA-N -1 3 385.601 4.398 40 30 GIEBHM Cc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1 ZINC000006922369 817727341 /nfs/dbraw/zinc/72/73/41/817727341.db2.gz IKFGSJBXZAZOFR-GFCCVEGCSA-N -1 3 383.542 4.488 40 30 GIEBHM Cc1cc(/N=C\c2ccc([O-])c(I)c2)cc([N+](=O)[O-])c1C ZINC000408904716 231126966 /nfs/dbraw/zinc/12/69/66/231126966.db2.gz NMTZYNILDQKIBT-IUXPMGMMSA-N -1 3 396.184 4.272 40 30 GIEBHM COc1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cn2)c1[O-] ZINC000409090096 533487603 /nfs/dbraw/zinc/48/76/03/533487603.db2.gz QMCYCDMEYVDLIE-CGOBSMCZSA-N -1 3 390.159 4.023 40 30 GIEBHM COc1cc(-c2nc3ccccn3c2/N=C/c2ccc3c(c2)OCO3)ccc1[O-] ZINC000005634298 570449400 /nfs/dbraw/zinc/44/94/00/570449400.db2.gz NKIQTPIXCROGPK-FSJBWODESA-N -1 3 387.395 4.195 40 30 GIEBHM [O-]c1ccc(/N=C/c2cc(Br)c(I)o2)cc1 ZINC000059104949 570649681 /nfs/dbraw/zinc/64/96/81/570649681.db2.gz GDVQWEFQIGFGSV-MKMNVTDBSA-N -1 3 391.990 4.103 40 30 GIEBHM Cc1cc(NC(=O)c2ccc(C#N)cc2F)cc(-c2nc3ncccc3o2)c1[O-] ZINC000007505074 817856962 /nfs/dbraw/zinc/85/69/62/817856962.db2.gz XSWJRRNZLOIOBZ-UHFFFAOYSA-N -1 3 388.358 4.167 40 30 GIEBHM Cc1sc([N-]C(=S)NC(=O)c2cccc(Br)c2)c(C#N)c1C ZINC000408628737 231088978 /nfs/dbraw/zinc/08/89/78/231088978.db2.gz WTQQPELAWKITGE-UHFFFAOYSA-N -1 3 394.319 4.126 40 30 GIEBHM COc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccccc1 ZINC000066088107 524533647 /nfs/dbraw/zinc/53/36/47/524533647.db2.gz LYGUSYULYRCYJI-OAQYLSRUSA-N -1 3 385.419 4.478 40 30 GIEBHM COc1ccccc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000066088107 524533656 /nfs/dbraw/zinc/53/36/56/524533656.db2.gz LYGUSYULYRCYJI-OAQYLSRUSA-N -1 3 385.419 4.478 40 30 GIEBHM Cc1ccc(NC(=O)C(=O)C=C([O-])C2=C(C)Nc3ccccc3S2)c(C)c1 ZINC000104274697 570300439 /nfs/dbraw/zinc/30/04/39/570300439.db2.gz YEJTXFWLFIVMAM-UHFFFAOYSA-N -1 3 380.469 4.220 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1cccc(C)c1C ZINC000006959442 570403980 /nfs/dbraw/zinc/40/39/80/570403980.db2.gz YDGMAGMVFAQLIJ-FBHDLOMBSA-N -1 3 376.840 4.181 40 30 GIEBHM COc1ccc(/N=C/c2cc(I)cc(C)c2[O-])c(OC)c1 ZINC000006202601 570471803 /nfs/dbraw/zinc/47/18/03/570471803.db2.gz NCGXYBXMWQPFKV-GIJQJNRQSA-N -1 3 397.212 4.073 40 30 GIEBHM CCOc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000006656764 570518231 /nfs/dbraw/zinc/51/82/31/570518231.db2.gz JGDYSKANGAYDEF-LBPRGKRZSA-N -1 3 399.541 4.270 40 30 GIEBHM CCc1ccccc1NC(=O)C(=O)C=C([O-])C1=C(C)Nc2ccccc2S1 ZINC000104274641 570300631 /nfs/dbraw/zinc/30/06/31/570300631.db2.gz NXIRYPKILVKMMQ-UHFFFAOYSA-N -1 3 380.469 4.165 40 30 GIEBHM Cc1sc2ncnc(N=NCc3cc(Br)ccc3[O-])c2c1C ZINC000005361220 570435208 /nfs/dbraw/zinc/43/52/08/570435208.db2.gz FHUNGIQKRJUZOF-KPSZGOFPSA-N -1 3 377.267 4.222 40 30 GIEBHM COc1c(C)cccc1C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000006860774 817720614 /nfs/dbraw/zinc/72/06/14/817720614.db2.gz RHVZGHZDKYZOQY-LLVKDONJSA-N -1 3 399.541 4.188 40 30 GIEBHM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccccc1[O-] ZINC000409284486 231188673 /nfs/dbraw/zinc/18/86/73/231188673.db2.gz TVCCLRACWWWMPU-UHFFFAOYSA-N -1 3 381.391 4.398 40 30 GIEBHM C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1-c1ccccc1[O-] ZINC000408600115 527337669 /nfs/dbraw/zinc/33/76/69/527337669.db2.gz UTMXYUJZTSZBDS-UHFFFAOYSA-N -1 3 394.500 4.184 40 30 GIEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3cccc(Cl)c3)n2)cc1 ZINC000020555650 570277669 /nfs/dbraw/zinc/27/76/69/570277669.db2.gz GYJCNXCVJBERLH-UHFFFAOYSA-N -1 3 399.907 4.082 40 30 GIEBHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccccc1 ZINC000005445808 570662890 /nfs/dbraw/zinc/66/28/90/570662890.db2.gz SELJVMWIPQRSIV-NRFANRHFSA-N -1 3 385.419 4.478 40 30 GIEBHM COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1ccccc1 ZINC000005445808 570662894 /nfs/dbraw/zinc/66/28/94/570662894.db2.gz SELJVMWIPQRSIV-NRFANRHFSA-N -1 3 385.419 4.478 40 30 GIEBHM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc(O)cc1[O-] ZINC000409306590 231188821 /nfs/dbraw/zinc/18/88/21/231188821.db2.gz QEOCOQSWMYSSCN-UHFFFAOYSA-N -1 3 397.390 4.103 40 30 GIEBHM CCOC(=O)c1ccc(N=NCc2c([O-])ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000005953234 212066523 /nfs/dbraw/zinc/06/65/23/212066523.db2.gz USPAWGRKZQKNEM-CIAFOILYSA-N -1 3 379.372 4.076 40 30 GIEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000018067828 526028013 /nfs/dbraw/zinc/02/80/13/526028013.db2.gz MOLRVEOJKHSBCO-OAQYLSRUSA-N -1 3 384.435 4.481 40 30 GIEBHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000018067828 526028019 /nfs/dbraw/zinc/02/80/19/526028019.db2.gz MOLRVEOJKHSBCO-OAQYLSRUSA-N -1 3 384.435 4.481 40 30 GIEBHM C=CCOc1ccc([N-]S(=O)(=O)c2cc(C(C)C)c(OC)cc2C)cc1 ZINC000225229943 526894674 /nfs/dbraw/zinc/89/46/74/526894674.db2.gz VIWXICCZBPBAQF-UHFFFAOYSA-N -1 3 375.490 4.493 40 30 GIEBHM CC(C)N(/N=C/c1cc(Br)ccc1[O-])c1ccc([N+](=O)[O-])cc1 ZINC000408892148 528765351 /nfs/dbraw/zinc/76/53/51/528765351.db2.gz GPRVMAJRNKMRDS-VCHYOVAHSA-N -1 3 378.226 4.312 40 30 GIEBHM Cc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1 ZINC000006922370 817727432 /nfs/dbraw/zinc/72/74/32/817727432.db2.gz IKFGSJBXZAZOFR-LBPRGKRZSA-N -1 3 383.542 4.488 40 30 GIEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(OCC(C)C)cc2)c(C#N)c1C ZINC000408628885 231089335 /nfs/dbraw/zinc/08/93/35/231089335.db2.gz XOOGAICLSMXNNZ-UHFFFAOYSA-N -1 3 387.530 4.398 40 30 GIEBHM O=C1CSC(=N/N=C/c2ccccc2OCc2ccc(Cl)c(Cl)c2)[N-]1 ZINC000408986845 231142208 /nfs/dbraw/zinc/14/22/08/231142208.db2.gz POJWPQAPVGUCMT-DNTJNYDQSA-N -1 3 394.283 4.125 40 30 GIEBHM O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2)C1=C([O-])C=Cc1ccccc1 ZINC000020315026 210328040 /nfs/dbraw/zinc/32/80/40/210328040.db2.gz VEDFWBLKXGLCMN-DGXIYAMASA-N -1 3 382.419 4.264 40 30 GIEBHM CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)ccc1[O-] ZINC000020027254 520495768 /nfs/dbraw/zinc/49/57/68/520495768.db2.gz ACLDAAVJGYXSLV-SFHVURJKSA-N -1 3 389.879 4.213 40 30 GIEBHM CCOc1cc(/C=N/[O-])cc(I)c1OCc1ccccc1 ZINC000013747743 520644030 /nfs/dbraw/zinc/64/40/30/520644030.db2.gz KWQIDTPAKFDVSB-VCHYOVAHSA-N -1 3 397.212 4.077 40 30 GIEBHM COc1ccc(/C(=N\[O-])c2ccccc2/C(=N\O)c2ccc(OC)cc2)cc1 ZINC000017156148 523357459 /nfs/dbraw/zinc/35/74/59/523357459.db2.gz MKJDSBCMBKUHCH-MMUCEYJRSA-N -1 3 376.412 4.157 40 30 GIEBHM COc1ccc(/C(=N\O)c2ccccc2/C(=N\[O-])c2ccc(OC)cc2)cc1 ZINC000017156148 523357470 /nfs/dbraw/zinc/35/74/70/523357470.db2.gz MKJDSBCMBKUHCH-MMUCEYJRSA-N -1 3 376.412 4.157 40 30 GIEBHM CC1(N=Cc2cc(Cl)ccc2[O-])COP(=O)(Nc2ccccc2)OC1 ZINC000102860612 570293102 /nfs/dbraw/zinc/29/31/02/570293102.db2.gz KYHPHLIMSYBBBD-GRSHGNNSSA-N -1 3 380.768 4.490 40 30 GIEBHM CCOc1ccc(NC(=O)C([O-])=CC(=O)C2=C(C)Nc3ccccc3S2)cc1 ZINC000102967871 570293802 /nfs/dbraw/zinc/29/38/02/570293802.db2.gz YKGZRCRHSFALLF-UHFFFAOYSA-N -1 3 396.468 4.001 40 30 GIEBHM CCOc1ccc(NC(=O)C(=O)C=C([O-])C2=C(C)Nc3ccccc3S2)cc1 ZINC000102967871 570293805 /nfs/dbraw/zinc/29/38/05/570293805.db2.gz YKGZRCRHSFALLF-UHFFFAOYSA-N -1 3 396.468 4.001 40 30 GIEBHM [O-]/N=C\c1ccc(OCc2ccc(Cl)cc2)c(I)c1 ZINC000216811122 570301289 /nfs/dbraw/zinc/30/12/89/570301289.db2.gz AMYSGGGJQDYGGK-IUXPMGMMSA-N -1 3 387.604 4.332 40 30 GIEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@@H]2c2ccccc2F)cc1 ZINC000005409090 570664114 /nfs/dbraw/zinc/66/41/14/570664114.db2.gz WXRNPDFDACNYCV-HXUWFJFHSA-N -1 3 388.398 4.312 40 30 GIEBHM [O-]c1ccc2ccccc2c1/C=N\N1CCN(Cc2ccccc2Cl)CC1 ZINC000013633119 570764572 /nfs/dbraw/zinc/76/45/72/570764572.db2.gz AQTNIGVZOOKFSI-IWIPYMOSSA-N -1 3 379.891 4.351 40 30 GIEBHM CN(C)c1ccc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c([O-])c1 ZINC000409283341 529779298 /nfs/dbraw/zinc/77/92/98/529779298.db2.gz QQAGYAKOQWOVPC-UHFFFAOYSA-N -1 3 390.487 4.098 40 30 GIEBHM CC(=O)c1cccc(N=Cc2cc(I)cc(C)c2[O-])c1 ZINC000016269557 518415857 /nfs/dbraw/zinc/41/58/57/518415857.db2.gz TYZLXNGVYBBAJS-GIJQJNRQSA-N -1 3 379.197 4.258 40 30 GIEBHM CC(=O)Nc1ccc(/N=C/c2ccc(-c3ccc4c(c3)C(=O)[N-]C4=O)s2)cc1 ZINC000100070277 519709117 /nfs/dbraw/zinc/70/91/17/519709117.db2.gz VZGXGLMZQHSKOA-SSDVNMTOSA-N -1 3 389.436 4.008 40 30 GIEBHM CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1[O-] ZINC000409035953 528201186 /nfs/dbraw/zinc/20/11/86/528201186.db2.gz UTNHICMDHWCBKS-SQFVCTCFSA-N -1 3 382.663 4.158 40 30 GIEBHM CCCC(CCC)=N/N=C1\SC(CC(=O)[O-])C(=O)N1c1ccc(C)cc1 ZINC000059475402 570657898 /nfs/dbraw/zinc/65/78/98/570657898.db2.gz YXDRKDQYXFHKOZ-BSBNDGSWSA-N -1 3 375.494 4.230 40 30 GIEBHM [O-]c1ccccc1/N=C\c1cc(Br)c(I)o1 ZINC000408856032 231123096 /nfs/dbraw/zinc/12/30/96/231123096.db2.gz PCKPMSNVJCJUHL-NSIKDUERSA-N -1 3 391.990 4.103 40 30 GIEBHM COc1cc(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1[O-] ZINC000409108242 533944716 /nfs/dbraw/zinc/94/47/16/533944716.db2.gz SRYUXPMEAMOBLU-IFRROFPPSA-N -1 3 389.717 4.427 40 30 GIEBHM O=c1c(Cl)c(NN=Cc2c([O-])ccc3ccccc32)cnn1-c1ccccc1 ZINC000032703134 527451356 /nfs/dbraw/zinc/45/13/56/527451356.db2.gz VZDTXOBVDMOZES-FSJBWODESA-N -1 3 390.830 4.191 40 30 GIEBHM COc1cc(C=NNc2ccc(C(F)(F)F)cn2)c(Br)cc1[O-] ZINC000409102609 570698980 /nfs/dbraw/zinc/69/89/80/570698980.db2.gz BJKNNODVPUZABU-CGOBSMCZSA-N -1 3 390.159 4.023 40 30 GIEBHM CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Cl)c1[O-] ZINC000059106030 570653435 /nfs/dbraw/zinc/65/34/35/570653435.db2.gz SSMNVAOFTIKVOU-OQLLNIDSSA-N -1 3 392.839 4.475 40 30 GIEBHM Cc1cncc(CN2CCC[C@@H]2c2csc([N-]c3cc(C#N)ccn3)n2)c1 ZINC000585294439 570717330 /nfs/dbraw/zinc/71/73/30/570717330.db2.gz FOSGKQQLWGYYOW-GOSISDBHSA-N -1 3 376.489 4.194 40 30 GIEBHM CCCc1ccc(CN2CCC[C@@H]2c2cccc([N-]c3ncc(C#N)s3)n2)o1 ZINC000585293372 570719206 /nfs/dbraw/zinc/71/92/06/570719206.db2.gz GBUMWKQDMKQXOF-LJQANCHMSA-N -1 3 393.516 4.458 40 30 GIEBHM Cc1cccc(NC(=S)N/N=C/c2cc(Br)ccc2[O-])c1C ZINC000003238299 570955501 /nfs/dbraw/zinc/95/55/01/570955501.db2.gz UHZYKFSCJFHWKE-GIJQJNRQSA-N -1 3 378.295 4.092 40 30 GIEBHM Brc1cccc(/C=N/n2nnnc2[N-]c2cccc3ccccc32)c1 ZINC000001085414 212215577 /nfs/dbraw/zinc/21/55/77/212215577.db2.gz SWLIQPPQJQKSOE-UDWIEESQSA-N -1 3 393.248 4.215 40 30 GIEBHM COc1cc(/C=N/c2ccc(C)c(C)c2)cc(I)c1[O-] ZINC000409218306 533483436 /nfs/dbraw/zinc/48/34/36/533483436.db2.gz TVQYNTRFLGJIRF-GIJQJNRQSA-N -1 3 381.213 4.373 40 30 GIEBHM COc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000409252746 533484436 /nfs/dbraw/zinc/48/44/36/533484436.db2.gz SQUSIDVCJPJCFJ-ZBKNUEDVSA-N -1 3 383.231 4.136 40 30 GIEBHM CCCCC(=N\[O-])/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1 ZINC000019117139 519904197 /nfs/dbraw/zinc/90/41/97/519904197.db2.gz KGCYOZVMIIBKEW-QCKHJMTRSA-N -1 3 387.505 4.006 40 30 GIEBHM CCOc1cc(/C=N\[O-])cc(Cl)c1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000409264477 528201359 /nfs/dbraw/zinc/20/13/59/528201359.db2.gz LMXOXQIJRSSXNK-FBHDLOMBSA-N -1 3 376.840 4.181 40 30 GIEBHM O=C(C=C([O-])C=Cc1ccccc1O)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000100316270 570270947 /nfs/dbraw/zinc/27/09/47/570270947.db2.gz NISFLHZQQUEFHO-AATRIKPKSA-N -1 3 390.226 4.105 40 30 GIEBHM Cc1cccc(C)c1OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1[O-] ZINC000005756086 570995641 /nfs/dbraw/zinc/99/56/41/570995641.db2.gz QLQFTDOGBHLZHT-AFUMVMLFSA-N -1 3 399.450 4.180 40 30 GIEBHM Cc1sc([N-]C(=S)NC(=O)c2ccc(Br)cc2)c(C#N)c1C ZINC000408624090 231086388 /nfs/dbraw/zinc/08/63/88/231086388.db2.gz AZRRLZSXXHGJEU-UHFFFAOYSA-N -1 3 394.319 4.126 40 30 GIEBHM COc1ccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc1Cl ZINC000408628631 533319504 /nfs/dbraw/zinc/31/95/04/533319504.db2.gz VOOXOLVKZXCSLD-UHFFFAOYSA-N -1 3 379.894 4.025 40 30 GIEBHM COc1ccccc1N=C1NC(=O)/C(=C/c2c([O-])ccc3ccccc32)S1 ZINC000408721820 534164300 /nfs/dbraw/zinc/16/43/00/534164300.db2.gz ZPYKRZHMMZWNMS-UNOMPAQXSA-N -1 3 376.437 4.446 40 30 GIEBHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1ccccc1 ZINC000018098241 524746149 /nfs/dbraw/zinc/74/61/49/524746149.db2.gz SELJVMWIPQRSIV-OAQYLSRUSA-N -1 3 385.419 4.478 40 30 GIEBHM COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1ccccc1 ZINC000018098241 524746158 /nfs/dbraw/zinc/74/61/58/524746158.db2.gz SELJVMWIPQRSIV-OAQYLSRUSA-N -1 3 385.419 4.478 40 30 GIEBHM O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)ccc1[O-] ZINC000032101851 527042235 /nfs/dbraw/zinc/04/22/35/527042235.db2.gz NIKAOXZMTRSVLN-RIYZIHGNSA-N -1 3 393.237 4.185 40 30 GIEBHM CCCc1ccc(CN2CCC[C@H]2c2cccc([N-]c3ncc(C#N)s3)n2)o1 ZINC000585293366 570717362 /nfs/dbraw/zinc/71/73/62/570717362.db2.gz GBUMWKQDMKQXOF-IBGZPJMESA-N -1 3 393.516 4.458 40 30 GIEBHM N#Cc1ccnc([N-]c2nc([C@H]3CCCCN3Cc3ccccn3)cs2)c1 ZINC000585295229 570718409 /nfs/dbraw/zinc/71/84/09/570718409.db2.gz QVLZAHXLFNXJDC-GOSISDBHSA-N -1 3 376.489 4.276 40 30 GIEBHM N#Cc1c(-c2ccccc2)nn2c1N=N[C@@H]2c1cc(-c2ccco2)nc(=S)[n-]1 ZINC000016491828 221363562 /nfs/dbraw/zinc/36/35/62/221363562.db2.gz ZEBVCFKCTBHEQR-SFHVURJKSA-N -1 3 385.412 4.405 40 30 GIEBHM O=C1[N-]/C(=N\N=C\c2cccs2)S[C@@H]1Cc1ccc(SC(F)F)cc1 ZINC000005716283 527043934 /nfs/dbraw/zinc/04/39/34/527043934.db2.gz MDUJEVDLFHTHII-VDLQQMNMSA-N -1 3 397.497 4.227 40 30 GIEBHM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2)C1=C([O-])C=Cc1ccccc1 ZINC000020315029 570252126 /nfs/dbraw/zinc/25/21/26/570252126.db2.gz VEDFWBLKXGLCMN-TWLJRWAQSA-N -1 3 382.419 4.264 40 30 GIEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@H]2c2ccccc2F)cc1 ZINC000005409019 570664094 /nfs/dbraw/zinc/66/40/94/570664094.db2.gz WXRNPDFDACNYCV-FQEVSTJZSA-N -1 3 388.398 4.312 40 30 GIEBHM Cc1cccnc1CN1CCC[C@H]1c1csc([N-]c2cc(C#N)ccn2)n1 ZINC000585295364 570719246 /nfs/dbraw/zinc/71/92/46/570719246.db2.gz WQEWNOOEVSFQQF-SFHVURJKSA-N -1 3 376.489 4.194 40 30 GIEBHM CCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1[O-] ZINC000005336057 570732130 /nfs/dbraw/zinc/73/21/30/570732130.db2.gz UYLBHOSDXCBFOS-VCHYOVAHSA-N -1 3 397.212 4.155 40 30 GIEBHM COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(I)c1[O-] ZINC000408691563 533470616 /nfs/dbraw/zinc/47/06/16/533470616.db2.gz FEWQZNOLIXKHMA-VMPITWQZSA-N -1 3 394.208 4.210 40 30 GIEBHM COC(=O)c1sc([N-]C(=O)c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C ZINC000408628876 534394367 /nfs/dbraw/zinc/39/43/67/534394367.db2.gz GBWTZKHUEAKTKL-UHFFFAOYSA-N -1 3 399.255 4.283 40 30 GIEBHM Cc1ccc(SCc2cc(=O)[n-]c(NC(=N)Nc3ccc(C)cc3C)n2)cc1 ZINC000020477901 525662441 /nfs/dbraw/zinc/66/24/41/525662441.db2.gz QVYGHVMSSMFNTO-UHFFFAOYSA-N -1 3 393.516 4.046 40 30 GIEBHM O=C(N/C(=C/c1ccccc1F)C(=O)c1nc2ccccc2[n-]1)c1ccccc1 ZINC000004853239 570412301 /nfs/dbraw/zinc/41/23/01/570412301.db2.gz GLSYACGKDKJLRF-XSFVSMFZSA-N -1 3 385.398 4.356 40 30 GIEBHM CCc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@@H](C)C3)cc1 ZINC000006708955 570543552 /nfs/dbraw/zinc/54/35/52/570543552.db2.gz FSQWJFKPBKRQPI-GFCCVEGCSA-N -1 3 383.542 4.434 40 30 GIEBHM CCc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1 ZINC000006708962 570543668 /nfs/dbraw/zinc/54/36/68/570543668.db2.gz FSQWJFKPBKRQPI-LBPRGKRZSA-N -1 3 383.542 4.434 40 30 GIEBHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)C=Cc3ccccc3)sc2C1 ZINC000006764125 570575509 /nfs/dbraw/zinc/57/55/09/570575509.db2.gz WCWFHEALQKDFAE-AORWBKJGSA-N -1 3 381.526 4.271 40 30 GIEBHM COc1cc(C=NNc2nc3ccccc3s2)cc(Br)c1[O-] ZINC000004714013 570636712 /nfs/dbraw/zinc/63/67/12/570636712.db2.gz JEVAQIMKAHCPQF-CAOOACKPSA-N -1 3 378.251 4.219 40 30 GIEBHM COc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Br)c1[O-] ZINC000004714013 570636716 /nfs/dbraw/zinc/63/67/16/570636716.db2.gz JEVAQIMKAHCPQF-CAOOACKPSA-N -1 3 378.251 4.219 40 30 GIEBHM Cc1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cc1C ZINC000006846158 817719349 /nfs/dbraw/zinc/71/93/49/817719349.db2.gz XVBBQFYXDYILIY-NSHDSACASA-N -1 3 383.542 4.488 40 30 GIEBHM Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)C(=O)[N-]C3=O ZINC000014944028 221318937 /nfs/dbraw/zinc/31/89/37/221318937.db2.gz KFLRQWPBYVKYGU-UHFFFAOYSA-N -1 3 392.418 4.237 40 30 GIEBHM COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)[N-]c1ccccc1C#N ZINC000408620469 533421903 /nfs/dbraw/zinc/42/19/03/533421903.db2.gz JCHCBYYFBRSDAQ-UHFFFAOYSA-N -1 3 380.256 4.000 40 30 GIEBHM C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC)c2)S/C1=N/c1cccc([O-])c1 ZINC000016934667 518826892 /nfs/dbraw/zinc/82/68/92/518826892.db2.gz VEHACSGALQDVON-NXCZOFCGSA-N -1 3 396.468 4.199 40 30 GIEBHM O=C(C(=N[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1)c1ccccc1 ZINC000017161784 527592152 /nfs/dbraw/zinc/59/21/52/527592152.db2.gz ODXUDQOXIGERFQ-ZBJSNUHESA-N -1 3 390.355 4.202 40 30 GIEBHM [O-]/N=C\c1ccc(OCc2ccccc2Cl)c(I)c1 ZINC000216811016 570301389 /nfs/dbraw/zinc/30/13/89/570301389.db2.gz FKWVZSKZOKDHBV-IUXPMGMMSA-N -1 3 387.604 4.332 40 30 GIEBHM N#CC(=NNc1cc(Cl)c(Cl)cc1Cl)c1nc2ccccc2c(=O)[n-]1 ZINC000104824338 570303542 /nfs/dbraw/zinc/30/35/42/570303542.db2.gz OWYFZKRRFOCQNM-ZVHZXABRSA-N -1 3 392.633 4.223 40 30 GIEBHM [O-]c1ccc(Br)cc1CN=Nc1ncnc2sc3c(c21)CCC3 ZINC000005749381 570454922 /nfs/dbraw/zinc/45/49/22/570454922.db2.gz MEWDWLCZBQCARH-IFRROFPPSA-N -1 3 389.278 4.094 40 30 GIEBHM CCOc1ccc(/N=C/c2cc(I)c([O-])c(OC)c2)cc1 ZINC000006962312 570499804 /nfs/dbraw/zinc/49/98/04/570499804.db2.gz GWLVIEBAZGBDMD-VCHYOVAHSA-N -1 3 397.212 4.155 40 30 GIEBHM CCOc1cccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000006657198 570518064 /nfs/dbraw/zinc/51/80/64/570518064.db2.gz VPBYUYOSMCCFGB-LBPRGKRZSA-N -1 3 399.541 4.270 40 30 GIEBHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005409116 570664137 /nfs/dbraw/zinc/66/41/37/570664137.db2.gz MOLRVEOJKHSBCO-NRFANRHFSA-N -1 3 384.435 4.481 40 30 GIEBHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3cccnc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005409116 570664142 /nfs/dbraw/zinc/66/41/42/570664142.db2.gz MOLRVEOJKHSBCO-NRFANRHFSA-N -1 3 384.435 4.481 40 30 GIEBHM O=C1CSC(=N/N=C/c2cc(Cl)cc(Cl)c2OCc2ccccc2)[N-]1 ZINC000408735343 231107393 /nfs/dbraw/zinc/10/73/93/231107393.db2.gz NTEAPQBJDXKNGC-DNTJNYDQSA-N -1 3 394.283 4.125 40 30 GIEBHM O=C1CCCC2=C1C(c1cc(Br)ccc1[O-])C1=C(CCCC1=O)O2 ZINC000409038220 231149471 /nfs/dbraw/zinc/14/94/71/231149471.db2.gz UZGSDLQPZILJCA-UHFFFAOYSA-N -1 3 389.245 4.283 40 30 GIEBHM N#Cc1ccnc([N-]c2nc([C@@H]3CCCCN3Cc3ccccn3)cs2)c1 ZINC000585295230 570275255 /nfs/dbraw/zinc/27/52/55/570275255.db2.gz QVLZAHXLFNXJDC-SFHVURJKSA-N -1 3 376.489 4.276 40 30 GIEBHM COc1cc(Br)c(Br)c(/C=N/c2cccnc2)c1[O-] ZINC000005329609 570434375 /nfs/dbraw/zinc/43/43/75/570434375.db2.gz YWCNNDSVLXRTGS-REZTVBANSA-N -1 3 386.043 4.071 40 30 GIEBHM N#Cc1ccnc([N-]c2nc([C@H]3CCCCN3Cc3ccncc3)cs2)c1 ZINC000585294921 570717804 /nfs/dbraw/zinc/71/78/04/570717804.db2.gz LPTSKIQEHKMTGN-GOSISDBHSA-N -1 3 376.489 4.276 40 30 GIEBHM Cc1cc(C)cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)c1 ZINC000017078370 570926494 /nfs/dbraw/zinc/92/64/94/570926494.db2.gz FKZRJINBVOSLTC-NSHDSACASA-N -1 3 383.542 4.488 40 30 GIEBHM