smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2n[nH]c(SCc3ccccc3C#N)n2)cc1 ZINC000007485555 181468785 /nfs/dbraw/zinc/46/87/85/181468785.db2.gz ZOAJYMQFCCTJSZ-UHFFFAOYSA-N 0 1 306.394 3.944 40 30 DHEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc(OC)cc1 ZINC000408692807 257228582 /nfs/dbraw/zinc/22/85/82/257228582.db2.gz VXFZEVYDLQXMRA-MOSHPQCFSA-N 0 1 308.385 3.901 40 30 DHEBMN CCOc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000001302404 563280804 /nfs/dbraw/zinc/28/08/04/563280804.db2.gz GMIGESWIGMCNJN-PDGQHHTCSA-N 0 1 324.409 3.889 40 30 DHEBMN Cc1cc(N=NCc2ccccc2F)nc(-c2ccccc2O)n1 ZINC000005002845 563623396 /nfs/dbraw/zinc/62/33/96/563623396.db2.gz AFBBLCSSZIVHAJ-JAIQZWGSSA-N 0 1 322.343 3.743 40 30 DHEBMN CCn1cc(C=NNc2nc3ccccc3[nH]2)c2ccccc21 ZINC000014134281 563665324 /nfs/dbraw/zinc/66/53/24/563665324.db2.gz MGRXVDMQYOSGQR-YBFXNURJSA-N 0 1 303.369 3.984 40 30 DHEBMN Cc1c(C=NN=c2[nH]c3ccccc3n2C)c2ccccc2n1C ZINC000408645687 257228608 /nfs/dbraw/zinc/22/86/08/257228608.db2.gz ALGDTXLBPMCJDX-UDWIEESQSA-N 0 1 317.396 3.819 40 30 DHEBMN C[C@H](C(=N[O-])c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000013098316 257211112 /nfs/dbraw/zinc/21/11/12/257211112.db2.gz GTKHLZQDCHZPPA-MSBFFBGCSA-N 0 1 312.344 3.687 40 30 DHEBMN Cc1cc([N+](=O)[O-])cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1O ZINC000038179918 563422596 /nfs/dbraw/zinc/42/25/96/563422596.db2.gz UNKSQWPAQFFSMX-VXLYETTFSA-N 0 1 314.385 3.997 40 30 DHEBMN Cc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000135959588 563615823 /nfs/dbraw/zinc/61/58/23/563615823.db2.gz LJVNPDRONRJIHU-BBKXPMSNSA-N 0 1 300.408 3.869 40 30 DHEBMN CCN(CC)c1ccc(/C=N/OCc2ccccc2C#N)cc1 ZINC000408587890 257229146 /nfs/dbraw/zinc/22/91/46/257229146.db2.gz ALKVGGDHGHLBMD-KGENOOAVSA-N 0 1 307.397 3.955 40 30 DHEBMN Cc1cc(N=NCc2ccccc2)nc(-c2ccccc2O)n1 ZINC000036237440 563354073 /nfs/dbraw/zinc/35/40/73/563354073.db2.gz XMUSWTOMQQMHNO-UNOMPAQXSA-N 0 1 304.353 3.604 40 30 DHEBMN C#CCOC(=O)c1cc2[nH]c(-c3ccccc3)nc2c(Cl)c1 ZINC000216920847 563858822 /nfs/dbraw/zinc/85/88/22/563858822.db2.gz LNGUOZZMURWIIN-UHFFFAOYSA-N 0 1 310.740 3.673 40 30 DHEBMN Cc1cccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)c1 ZINC000017031799 182069744 /nfs/dbraw/zinc/06/97/44/182069744.db2.gz RMNMSSDXBADCPS-SZMVWBNQSA-N 0 1 308.425 3.681 40 30 DHEBMN COc1ccc2nc(NN=Cc3cccc(C)n3)cc(C)c2c1 ZINC000017127150 182076328 /nfs/dbraw/zinc/07/63/28/182076328.db2.gz SZZMKTANJGJWTJ-ODLFYWEKSA-N 0 1 306.369 3.701 40 30 DHEBMN Oc1ccc(Cl)cc1CN=Nc1ccc(C(F)(F)F)cn1 ZINC000409105143 257222901 /nfs/dbraw/zinc/22/29/01/257222901.db2.gz GQSDFDOKFAQRNP-KPSZGOFPSA-N 0 1 315.682 3.905 40 30 DHEBMN C[C@@H](C(=N[O-])c1ccc(F)cc1)[N+](=O)C=CCc1ccccc1 ZINC000013098315 257211028 /nfs/dbraw/zinc/21/10/28/257211028.db2.gz GTKHLZQDCHZPPA-QDTKBZIMSA-N 0 1 312.344 3.687 40 30 DHEBMN Cc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)cc1 ZINC000251451222 341416233 /nfs/dbraw/zinc/41/62/33/341416233.db2.gz CSMWHVVZRQKPJK-CGTJXYLNSA-N 0 1 308.425 3.681 40 30 DHEBMN CCOc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)c(OCC)c1 ZINC000014134284 563665251 /nfs/dbraw/zinc/66/52/51/563665251.db2.gz HRULLKNDCDRRQE-XDHOZWIPSA-N 0 1 324.384 3.806 40 30 DHEBMN C/C(=N\N=C1/NC(=O)C(c2ccccc2)S1)c1ccc(C)cc1 ZINC000059488419 563771713 /nfs/dbraw/zinc/77/17/13/563771713.db2.gz POFFFMCPZDEXBH-UOEVCUDDSA-N 0 1 323.421 3.679 40 30 DHEBMN COc1ccc2c(C)cc(NN=C(C)c3ccccn3)nc2c1 ZINC000017127100 182076031 /nfs/dbraw/zinc/07/60/31/182076031.db2.gz KYSBFUUEUOTMGB-FYJGNVAPSA-N 0 1 306.369 3.783 40 30 DHEBMN COc1ccc2c(C)cc([N-]N=C(C)c3ccccn3)[nH+]c2c1 ZINC000017127100 182076033 /nfs/dbraw/zinc/07/60/33/182076033.db2.gz KYSBFUUEUOTMGB-FYJGNVAPSA-N 0 1 306.369 3.783 40 30 DHEBMN C=CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)cc1 ZINC000059417092 184138523 /nfs/dbraw/zinc/13/85/23/184138523.db2.gz ZWHIHCCUOHOEOC-BKUYFWCQSA-N 0 1 306.369 3.964 40 30 DHEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2cccs2)cc1 ZINC000254770677 563614416 /nfs/dbraw/zinc/61/44/16/563614416.db2.gz MQDTWYIQCZOWAR-UHFFFAOYSA-N 0 1 300.412 3.860 40 30 DHEBMN COc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1 ZINC000136407532 563616098 /nfs/dbraw/zinc/61/60/98/563616098.db2.gz CSFPGOILNFGHDD-BBKXPMSNSA-N 0 1 316.407 3.570 40 30 DHEBMN Cc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1 ZINC000017031807 182069970 /nfs/dbraw/zinc/06/99/70/182069970.db2.gz CSMWHVVZRQKPJK-SZMVWBNQSA-N 0 1 308.425 3.681 40 30 DHEBMN COc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000001253915 563280927 /nfs/dbraw/zinc/28/09/27/563280927.db2.gz OKWSNOMJJHBXTR-BOPFTXTBSA-N 0 1 316.430 3.879 40 30 DHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000108923414 563924620 /nfs/dbraw/zinc/92/46/20/563924620.db2.gz FWXRUUANJITQDQ-AQTCEEOKSA-N 0 1 316.407 3.570 40 30 DHEBMN Cc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000108972872 563924688 /nfs/dbraw/zinc/92/46/88/563924688.db2.gz LJVNPDRONRJIHU-AQTCEEOKSA-N 0 1 300.408 3.869 40 30 DHEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2O)cc1 ZINC000054360514 1014177871 /nfs/dbraw/zinc/17/78/71/1014177871.db2.gz JKFQQKYUOPATSW-YVLHZVERSA-N 0 1 310.382 3.504 40 30 DHEBMN O=C1c2ccccc2C(=O)C(Nc2ccc3c[nH]nc3c2)=C1Cl ZINC000004822288 181157159 /nfs/dbraw/zinc/15/71/59/181157159.db2.gz NYOUWELKHWCYQM-UHFFFAOYSA-N 0 1 323.739 3.504 40 30 DHEBMN CCCC(CCC)=N/N=C1\NC(=O)C(c2ccccc2)S1 ZINC000005455922 181245427 /nfs/dbraw/zinc/24/54/27/181245427.db2.gz YWVUNGSXTHKPIY-CQSZACIVSA-N 0 1 303.431 3.903 40 30 DHEBMN COc1cc2nccc(Nc3ccccc3C#N)c2cc1OC ZINC000065005249 184308222 /nfs/dbraw/zinc/30/82/22/184308222.db2.gz HZFWKCPSHVTUKG-UHFFFAOYSA-N 0 1 305.337 3.867 40 30 DHEBMN CCOc1ccccc1NC=C1C(=O)N(c2ccccc2)N=C1C ZINC000408741004 257226554 /nfs/dbraw/zinc/22/65/54/257226554.db2.gz NMMRDIGADNSEKN-RBYWHNRPSA-N 0 1 321.380 3.827 40 30 DHEBMN CCOc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408741004 257226556 /nfs/dbraw/zinc/22/65/56/257226556.db2.gz NMMRDIGADNSEKN-RBYWHNRPSA-N 0 1 321.380 3.827 40 30 DHEBMN CCOc1ccc(C(C)=NN=c2[nH]c3ccccc3n2C)cc1 ZINC000408666432 257228551 /nfs/dbraw/zinc/22/85/51/257228551.db2.gz USQZPZPRGGTJMB-MOSHPQCFSA-N 0 1 308.385 3.808 40 30 DHEBMN COc1ccc2c(C)cc(NN=C(C)c3ccccn3)nc2c1 ZINC000005392948 181238978 /nfs/dbraw/zinc/23/89/78/181238978.db2.gz KYSBFUUEUOTMGB-BKUYFWCQSA-N 0 1 306.369 3.783 40 30 DHEBMN COc1ccc2c(C)cc([N-]N=C(C)c3ccccn3)[nH+]c2c1 ZINC000005392948 181238981 /nfs/dbraw/zinc/23/89/81/181238981.db2.gz KYSBFUUEUOTMGB-BKUYFWCQSA-N 0 1 306.369 3.783 40 30 DHEBMN N#CC(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 ZINC000005777617 181282914 /nfs/dbraw/zinc/28/29/14/181282914.db2.gz WLUNXBDRJKXOMK-LBPRGKRZSA-N 0 1 323.333 3.695 40 30 DHEBMN N#C[C@@H](C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 ZINC000005777617 181282915 /nfs/dbraw/zinc/28/29/15/181282915.db2.gz WLUNXBDRJKXOMK-LBPRGKRZSA-N 0 1 323.333 3.695 40 30 DHEBMN Cn1cc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cn1 ZINC000020816136 182248127 /nfs/dbraw/zinc/24/81/27/182248127.db2.gz WZNZSQQJVJAGLG-SYZQJQIISA-N 0 1 303.580 3.826 40 30 DHEBMN Fc1ccc(-c2n[nH]cc2C=NNc2nc3ccccc3[nH]2)cc1 ZINC000004625750 563327782 /nfs/dbraw/zinc/32/77/82/563327782.db2.gz MFXLYQKMAHONCS-KEBDBYFISA-N 0 1 320.331 3.538 40 30 DHEBMN CCO[C@@H](C)C(=CNNc1ccccc1)N=Nc1ccccc1 ZINC000104058730 563561896 /nfs/dbraw/zinc/56/18/96/563561896.db2.gz PVLVHWSOCAHYNA-QLQGKAAISA-N 0 1 310.401 3.977 40 30 DHEBMN Cc1cccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)c1 ZINC000251198107 563920228 /nfs/dbraw/zinc/92/02/28/563920228.db2.gz RMNMSSDXBADCPS-CGTJXYLNSA-N 0 1 308.425 3.681 40 30 DHEBMN CN1CCc2[nH]c(=S)c(C#N)c(/C=C/c3ccccc3)c2C1 ZINC000003169848 563942550 /nfs/dbraw/zinc/94/25/50/563942550.db2.gz SEPBYKHGWVPKIA-BQYQJAHWSA-N 0 1 307.422 3.774 40 30 DHEBMN O=C1C(Cl)=CC(=Nc2ccc(O)c(Cl)c2)C=C1Cl ZINC000004777951 181151158 /nfs/dbraw/zinc/15/11/58/181151158.db2.gz NGPKWSXWCZCEDU-UHFFFAOYSA-N 0 1 302.544 3.946 40 30 DHEBMN C(=NN=c1ccc2ccccc2[nH]1)c1ccc(N2CCCC2)o1 ZINC000059138179 257217318 /nfs/dbraw/zinc/21/73/18/257217318.db2.gz MYFXFWGACZIUPJ-CPNJWEJPSA-N 0 1 306.369 3.874 40 30 DHEBMN CC(C)OC(=O)COc1ccc(/C=N/Cc2ccccc2)cc1 ZINC000409186788 257221431 /nfs/dbraw/zinc/22/14/31/257221431.db2.gz HVPJAIUQOZNTPJ-DEDYPNTBSA-N 0 1 311.381 3.636 40 30 DHEBMN N#CCn1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000408914924 257225813 /nfs/dbraw/zinc/22/58/13/257225813.db2.gz ZUMVVCBYSVIABQ-ODLFYWEKSA-N 0 1 319.324 3.519 40 30 DHEBMN Cc1cc(NN=Cc2ccc(F)cc2)c2cc3c(cc2n1)OCO3 ZINC000005552539 257231522 /nfs/dbraw/zinc/23/15/22/257231522.db2.gz GGVVYGGVVSPJOR-AWQFTUOYSA-N 0 1 323.327 3.857 40 30 DHEBMN CC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000008534325 563347148 /nfs/dbraw/zinc/34/71/48/563347148.db2.gz RGYZKMCOPYDURO-RXMQYKEDSA-N 0 1 308.712 3.598 40 30 DHEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N\O)c1cc(Br)ccc1-2 ZINC000104081822 563562265 /nfs/dbraw/zinc/56/22/65/563562265.db2.gz LYLFWDKPPTXOEK-SQFISAMPSA-N 0 1 319.114 3.564 40 30 DHEBMN CCc1nnc(C2=C(O)C(=Cc3ccccc3)SC2=N)s1 ZINC000135852611 563615811 /nfs/dbraw/zinc/61/58/11/563615811.db2.gz CNFNQQMSLUOUGS-YQWDTSLCSA-N 0 1 315.423 3.518 40 30 DHEBMN Clc1cccc(/N=C(/c2ccccc2)N2CCOCC2)c1 ZINC000013111402 563656880 /nfs/dbraw/zinc/65/68/80/563656880.db2.gz IYDYYKZWKQOHNI-ZPHPHTNESA-N 0 1 300.789 3.751 40 30 DHEBMN Cc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1[N+](=O)[O-] ZINC000038367000 563924556 /nfs/dbraw/zinc/92/45/56/563924556.db2.gz AEYAKZLNMRTECA-SXGWCWSVSA-N 0 1 312.354 3.959 40 30 DHEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000408692646 257228543 /nfs/dbraw/zinc/22/85/43/257228543.db2.gz RNCDRNSAUMPUCJ-WOJGMQOQSA-N 0 1 323.356 3.719 40 30 DHEBMN C=CCn1cc(CN(C)Cc2cccc3ncccc23)c(C)n1 ZINC000057811530 519275615 /nfs/dbraw/zinc/27/56/15/519275615.db2.gz DXJPPPAVEHEOTD-UHFFFAOYSA-N 0 1 306.413 3.558 40 30 DHEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2cc(C)ccc2C)c1O ZINC000002751360 563312504 /nfs/dbraw/zinc/31/25/04/563312504.db2.gz YOHZIQXXMUGUKL-RQZCQDPDSA-N 0 1 300.314 3.676 40 30 DHEBMN Cc1cc(NN=Cc2ccc(F)cc2)c2cc3c(cc2n1)OCO3 ZINC000031769267 563440330 /nfs/dbraw/zinc/44/03/30/563440330.db2.gz GGVVYGGVVSPJOR-UKWGHVSLSA-N 0 1 323.327 3.857 40 30 DHEBMN COc1ccccc1C=C1SC(=N)C(c2nccs2)=C1O ZINC000139117928 563924639 /nfs/dbraw/zinc/92/46/39/563924639.db2.gz MPLLTGOIEKKGIV-BBKXPMSNSA-N 0 1 316.407 3.570 40 30 DHEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(Cl)cc1Cl ZINC000005410283 181240198 /nfs/dbraw/zinc/24/01/98/181240198.db2.gz WOTRBIWECPPZFX-MKMNVTDBSA-N 0 1 301.202 3.692 40 30 DHEBMN Cc1cc(O)c(C(=O)/C=C/c2cccc3ccccc23)c(=O)o1 ZINC000006050447 181308556 /nfs/dbraw/zinc/30/85/56/181308556.db2.gz BJWDUVXQHWTOKD-MDZDMXLPSA-N 0 1 306.317 3.703 40 30 DHEBMN Cc1cccc(-c2n[nH]c(SCc3ccccc3C#N)n2)c1 ZINC000019927485 182165008 /nfs/dbraw/zinc/16/50/08/182165008.db2.gz UNVZVEHNPRXRLK-UHFFFAOYSA-N 0 1 306.394 3.944 40 30 DHEBMN N#Cc1ccc(CSc2nc(Cc3ccccc3)n[nH]2)cc1 ZINC000010475597 257217951 /nfs/dbraw/zinc/21/79/51/257217951.db2.gz LMVVXMPTZDNVRK-UHFFFAOYSA-N 0 1 306.394 3.559 40 30 DHEBMN Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl ZINC000408931655 257225222 /nfs/dbraw/zinc/22/52/22/257225222.db2.gz ONYREZXCGXZMDN-XDHOZWIPSA-N 0 1 316.788 3.633 40 30 DHEBMN COc1cc(C=NNc2nc3ccccc3s2)cc(OC)c1 ZINC000033396347 522008337 /nfs/dbraw/zinc/00/83/37/522008337.db2.gz SEPHIBVBIKRVKH-YVLHZVERSA-N 0 1 313.382 3.760 40 30 DHEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3s2)cc(OC)c1 ZINC000033396347 522008348 /nfs/dbraw/zinc/00/83/48/522008348.db2.gz SEPHIBVBIKRVKH-YVLHZVERSA-N 0 1 313.382 3.760 40 30 DHEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137614605 563527478 /nfs/dbraw/zinc/52/74/78/563527478.db2.gz FWXRUUANJITQDQ-BBKXPMSNSA-N 0 1 316.407 3.570 40 30 DHEBMN COc1ccc2c(C)cc(=NN=Cc3cccc(C)n3)[nH]c2c1 ZINC000005579667 181259807 /nfs/dbraw/zinc/25/98/07/181259807.db2.gz UGICMCVJTSTSKM-YBFXNURJSA-N 0 1 306.369 3.701 40 30 DHEBMN O/N=C\c1cc(Br)ccc1OCc1cccc(F)c1 ZINC000006926062 563899818 /nfs/dbraw/zinc/89/98/18/563899818.db2.gz WZBDSVGCZKXTRH-IUXPMGMMSA-N 0 1 324.149 3.975 40 30 DHEBMN O/N=C\c1cc(Br)ccc1OCc1ccccc1F ZINC000006926917 563899826 /nfs/dbraw/zinc/89/98/26/563899826.db2.gz QCGSIZGEBQNDMH-IUXPMGMMSA-N 0 1 324.149 3.975 40 30 DHEBMN C(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(N2CCCCC2)o1 ZINC000060684833 563923393 /nfs/dbraw/zinc/92/33/93/563923393.db2.gz XYBBRYHLKMZXTQ-LDADJPATSA-N 0 1 309.373 3.592 40 30 DHEBMN CCO[C@@H](C)C(=CNNc1ccccc1)N=Nc1ccccc1 ZINC000018145980 520247254 /nfs/dbraw/zinc/24/72/54/520247254.db2.gz PVLVHWSOCAHYNA-ZOOFTDQASA-N 0 1 310.401 3.977 40 30 DHEBMN Oc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001252123 563280999 /nfs/dbraw/zinc/28/09/99/563280999.db2.gz ZSGVLIPSSPRBLH-YBEGLDIGSA-N 0 1 302.403 3.576 40 30 DHEBMN C=C(C)Cn1nc(C)c(CN(C)CCOc2ccccc2)c1C ZINC000012188747 563838136 /nfs/dbraw/zinc/83/81/36/563838136.db2.gz FMZHLNUEAPSBMR-UHFFFAOYSA-N 0 1 313.445 3.587 40 30 DHEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(OC)c2ccccc12 ZINC000043921691 1029289571 /nfs/dbraw/zinc/28/95/71/1029289571.db2.gz FILLBRZIVHAFDJ-LICLKQGHSA-N 0 1 312.398 3.547 40 30 DHEBMN COc1ccc2nc(C)cc(NN=Cc3cccc(C)n3)c2c1 ZINC000005579670 181260113 /nfs/dbraw/zinc/26/01/13/181260113.db2.gz CWDRZKRXDUBWCO-YBFXNURJSA-N 0 1 306.369 3.701 40 30 DHEBMN Cc1ccccc1-c1n[nH]c(SCc2cccc(C#N)c2)n1 ZINC000020195635 182196322 /nfs/dbraw/zinc/19/63/22/182196322.db2.gz WMBKVFAWZZBGLZ-UHFFFAOYSA-N 0 1 306.394 3.944 40 30 DHEBMN COc1ccccc1C=C1SC(=N)C(c2nccs2)=C1O ZINC000035078668 563296765 /nfs/dbraw/zinc/29/67/65/563296765.db2.gz MPLLTGOIEKKGIV-AQTCEEOKSA-N 0 1 316.407 3.570 40 30 DHEBMN O=[N+]([O-])c1ccc(Cl)c(C=NNc2nc3ccccc3[nH]2)c1 ZINC000007008429 563922017 /nfs/dbraw/zinc/92/20/17/563922017.db2.gz ADLWEIIHTCNTJO-LZYBPNLTSA-N 0 1 315.720 3.571 40 30 DHEBMN Cc1ccc2nc(CSc3nc4c(cc3C#N)CCC4)[nH]c2c1 ZINC000008783431 563927450 /nfs/dbraw/zinc/92/74/50/563927450.db2.gz YXIXOOXMQQYMSK-UHFFFAOYSA-N 0 1 320.421 3.919 40 30 DHEBMN C=CCNC(=O)c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000225264991 1024715480 /nfs/dbraw/zinc/71/54/80/1024715480.db2.gz VXRLMKGONAFPDT-UHFFFAOYSA-N 0 1 311.772 3.799 40 30 DHEBMN CCOc1ccccc1CN=Nc1nc2ccccc2n1CC ZINC000408692803 257228571 /nfs/dbraw/zinc/22/85/71/257228571.db2.gz VUTCAHCQUBNCFH-CPNJWEJPSA-N 0 1 308.385 3.901 40 30 DHEBMN CCOc1ccccc1C=NN=c1[nH]c2ccccc2n1CC ZINC000408692803 257228572 /nfs/dbraw/zinc/22/85/72/257228572.db2.gz VUTCAHCQUBNCFH-CPNJWEJPSA-N 0 1 308.385 3.901 40 30 DHEBMN COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1OC ZINC000031904358 523462540 /nfs/dbraw/zinc/46/25/40/523462540.db2.gz NESFNHXESBZFLZ-YVLHZVERSA-N 0 1 313.382 3.760 40 30 DHEBMN COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1OC ZINC000031904358 523462546 /nfs/dbraw/zinc/46/25/46/523462546.db2.gz NESFNHXESBZFLZ-YVLHZVERSA-N 0 1 313.382 3.760 40 30 DHEBMN COc1cc(/C=C/C(=O)c2ccc(C)cc2)cc([N+](=O)[O-])c1O ZINC000035587933 563344856 /nfs/dbraw/zinc/34/48/56/563344856.db2.gz PBCLUMFQTCCAQI-VMPITWQZSA-N 0 1 313.309 3.514 40 30 DHEBMN CCO[C@@H](C)C(=CNNc1ccccc1)N=Nc1ccccc1 ZINC000104058734 563562165 /nfs/dbraw/zinc/56/21/65/563562165.db2.gz PVLVHWSOCAHYNA-JGDPZWNKSA-N 0 1 310.401 3.977 40 30 DHEBMN O=[N+]([O-])c1ccc(COc2ccc(Cl)cc2/C=N\O)cc1 ZINC000100250087 563590161 /nfs/dbraw/zinc/59/01/61/563590161.db2.gz MULROTQWEMJXMJ-PXNMLYILSA-N 0 1 306.705 3.635 40 30 DHEBMN N#Cc1c(=O)c2cc(F)ccc2[nH]c1SCc1ccccc1 ZINC000101080137 563650295 /nfs/dbraw/zinc/65/02/95/563650295.db2.gz YGPKXURVSDHDNY-UHFFFAOYSA-N 0 1 310.353 3.831 40 30 DHEBMN CCOc1ccccc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000006620599 563924443 /nfs/dbraw/zinc/92/44/43/563924443.db2.gz BHQNEJMPFYKUCT-AWQFTUOYSA-N 0 1 309.291 3.945 40 30 DHEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1cccc([N+](=O)[O-])c1 ZINC000408692888 257228537 /nfs/dbraw/zinc/22/85/37/257228537.db2.gz XQIJBSMVVZNFLW-UNOMPAQXSA-N 0 1 323.356 3.801 40 30 DHEBMN CCn1c2ccccc2[nH]c1=NN=Cc1c[nH]c2ccccc12 ZINC000408692059 257228545 /nfs/dbraw/zinc/22/85/45/257228545.db2.gz CLKYAGFFYPOANT-UDWIEESQSA-N 0 1 303.369 3.984 40 30 DHEBMN CCn1c2ccccc2nc1N=NCc1ccc(OC)c(OC)c1 ZINC000408692325 257228733 /nfs/dbraw/zinc/22/87/33/257228733.db2.gz JWHBPSXNKDXUKQ-XDHOZWIPSA-N 0 1 324.384 3.519 40 30 DHEBMN N#Cc1ccccc1CO/N=C/c1ccc(N2CCCC2)cc1 ZINC000408597177 257229130 /nfs/dbraw/zinc/22/91/30/257229130.db2.gz YBUJYSXRORBFSA-KGENOOAVSA-N 0 1 305.381 3.709 40 30 DHEBMN CCOC(=O)C(C)=NNc1cc(C(F)(F)F)ccc1Cl ZINC000078576041 520398297 /nfs/dbraw/zinc/39/82/97/520398297.db2.gz WCDSZFCAHMMNGS-REZTVBANSA-N 0 1 308.687 3.710 40 30 DHEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000001242502 563618565 /nfs/dbraw/zinc/61/85/65/563618565.db2.gz URVRQYARIFTBFL-PDGQHHTCSA-N 0 1 324.409 3.889 40 30 DHEBMN Cc1cc(C)nc(N=NCc2cc(Cl)cc(Cl)c2O)n1 ZINC000014140797 563665354 /nfs/dbraw/zinc/66/53/54/563665354.db2.gz QDBSQIVVGVAGPQ-OMCISZLKSA-N 0 1 311.172 3.552 40 30 DHEBMN CCOc1cccc(C=NNc2nc3ccccc3s2)c1O ZINC000006357121 563716664 /nfs/dbraw/zinc/71/66/64/563716664.db2.gz ORXIJSVAVYDPJO-LICLKQGHSA-N 0 1 313.382 3.847 40 30 DHEBMN CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000006297214 563716898 /nfs/dbraw/zinc/71/68/98/563716898.db2.gz FISPSSGJGKFRJX-AWQFTUOYSA-N 0 1 309.291 3.945 40 30 DHEBMN Cc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)cc1 ZINC000059349307 563771646 /nfs/dbraw/zinc/77/16/46/563771646.db2.gz CSMWHVVZRQKPJK-RYQLBKOJSA-N 0 1 308.425 3.681 40 30 DHEBMN Cn1c2ccccc2nc1NN=Cc1c(O)ccc2ccccc21 ZINC000007343406 563921922 /nfs/dbraw/zinc/92/19/22/563921922.db2.gz JTEOBDZSYOZTIP-UDWIEESQSA-N 0 1 316.364 3.878 40 30 DHEBMN COc1ccccc1-c1n[nH]c(SCc2cccc(C#N)c2)n1 ZINC000010475526 563922611 /nfs/dbraw/zinc/92/26/11/563922611.db2.gz FZORWLCAPAWXBV-UHFFFAOYSA-N 0 1 322.393 3.644 40 30 DHEBMN COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1 ZINC000008653399 563927561 /nfs/dbraw/zinc/92/75/61/563927561.db2.gz OOHWREUZDRTCHX-UHFFFAOYSA-N 0 1 302.333 3.589 40 30 DHEBMN CCn1c2ccccc2nc1NN=Cc1cccc(OC)c1OC ZINC000408692772 257228357 /nfs/dbraw/zinc/22/83/57/257228357.db2.gz VANVBYFKXYCTDE-XDHOZWIPSA-N 0 1 324.384 3.519 40 30 DHEBMN CCn1c2ccccc2nc1N=NCc1cccc(OC)c1OC ZINC000408692772 257228359 /nfs/dbraw/zinc/22/83/59/257228359.db2.gz VANVBYFKXYCTDE-XDHOZWIPSA-N 0 1 324.384 3.519 40 30 DHEBMN CCOc1cccc(CN=Nc2nc3ccccc3n2CC)c1 ZINC000408692085 257228739 /nfs/dbraw/zinc/22/87/39/257228739.db2.gz DBZVIRBMXQSUIX-CPNJWEJPSA-N 0 1 308.385 3.901 40 30 DHEBMN Oc1c(Cl)cc(Br)cc1/C=N/c1cccnc1 ZINC000000431746 563253454 /nfs/dbraw/zinc/25/34/54/563253454.db2.gz IQQFSBPTUGTZQE-OMCISZLKSA-N 0 1 311.566 3.954 40 30 DHEBMN C=CCOc1cccc(CN=Nc2nc3ccccc3n2C)c1 ZINC000007343452 563921945 /nfs/dbraw/zinc/92/19/45/563921945.db2.gz OOGONKICCPKUOG-CPNJWEJPSA-N 0 1 306.369 3.584 40 30 DHEBMN CCn1c2ccccc2nc1NN=Cc1cc(OC)ccc1OC ZINC000408692275 257228558 /nfs/dbraw/zinc/22/85/58/257228558.db2.gz IYOVYFPPTVYCKK-XDHOZWIPSA-N 0 1 324.384 3.519 40 30 DHEBMN CCO[C@@H](C)C(=CNNc1ccccc1)N=Nc1ccccc1 ZINC000017355128 520247053 /nfs/dbraw/zinc/24/70/53/520247053.db2.gz PVLVHWSOCAHYNA-NAGWASMGSA-N 0 1 310.401 3.977 40 30 DHEBMN Oc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000001475368 563284259 /nfs/dbraw/zinc/28/42/59/563284259.db2.gz HOMCFZHDRYHTGR-YBEGLDIGSA-N 0 1 302.403 3.576 40 30 DHEBMN O=C(C=Cc1ccccc1O)C=C(O)C=Cc1ccccc1O ZINC000102179169 563866557 /nfs/dbraw/zinc/86/65/57/563866557.db2.gz YHTJEXHNRBHKKK-QHVQDVIZSA-N 0 1 308.333 3.835 40 30 in-vitro DHEBMN CCOc1ccccc1NC=C1C(=O)N(c2ccccc2)N=C1C ZINC000408741007 257226956 /nfs/dbraw/zinc/22/69/56/257226956.db2.gz NMMRDIGADNSEKN-UOEVCUDDSA-N 0 1 321.380 3.827 40 30 DHEBMN CCOc1ccccc1N=Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408741007 257226957 /nfs/dbraw/zinc/22/69/57/257226957.db2.gz NMMRDIGADNSEKN-UOEVCUDDSA-N 0 1 321.380 3.827 40 30 DHEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2C)cc1 ZINC000001241082 563618709 /nfs/dbraw/zinc/61/87/09/563618709.db2.gz VQMNSCHXBWACCK-WQRHYEAKSA-N 0 1 324.409 3.807 40 30 DHEBMN Oc1ccc2ccccc2c1C=NNc1ncnc2ccccc21 ZINC000004536821 181121012 /nfs/dbraw/zinc/12/10/12/181121012.db2.gz YFNPKHBIJFBLCR-SSDVNMTOSA-N 0 1 314.348 3.935 40 30 DHEBMN CCCC(CCC)=N/N=C1\NC(=O)C(c2ccccc2)S1 ZINC000005455916 181245565 /nfs/dbraw/zinc/24/55/65/181245565.db2.gz YWVUNGSXTHKPIY-AWEZNQCLSA-N 0 1 303.431 3.903 40 30 DHEBMN O=[N+]([O-])c1ccc(N=NC(c2ccccc2)c2ccccn2)cc1 ZINC000005772297 181282355 /nfs/dbraw/zinc/28/23/55/181282355.db2.gz UTDYHZAUNOSZBE-DYTRJAOYSA-N 0 1 318.336 3.854 40 30 DHEBMN CN(C)c1ccc(/C=C/C=N/OCc2ccccc2C#N)cc1 ZINC000408594035 257229058 /nfs/dbraw/zinc/22/90/58/257229058.db2.gz DOJOGGSORGGQNF-BXQACYKASA-N 0 1 305.381 3.840 40 30 DHEBMN O=[N+]([O-])c1cccc(-c2ccc(C=NNc3ccccn3)o2)c1 ZINC000033398910 527381787 /nfs/dbraw/zinc/38/17/87/527381787.db2.gz FEHSYQFOIBZNMK-WQRHYEAKSA-N 0 1 308.297 3.696 40 30 DHEBMN O=[N+]([O-])c1cccc(-c2ccc(C=NN=c3cccc[nH]3)o2)c1 ZINC000033398910 527381791 /nfs/dbraw/zinc/38/17/91/527381791.db2.gz FEHSYQFOIBZNMK-WQRHYEAKSA-N 0 1 308.297 3.696 40 30 DHEBMN CCN1CCN([C@H]2CCCCCCCCCC/C2=N/O)CC1 ZINC000100964971 563554805 /nfs/dbraw/zinc/55/48/05/563554805.db2.gz NDTWRQWQZMSBHV-VZCCSQPZSA-N 0 1 309.498 3.737 40 30 DHEBMN C/C(=N\N=C1/NC(=O)C(c2ccccc2)S1)c1ccc(C)cc1 ZINC000059488420 563771442 /nfs/dbraw/zinc/77/14/42/563771442.db2.gz POFFFMCPZDEXBH-RBYWHNRPSA-N 0 1 323.421 3.679 40 30 DHEBMN COc1ccc2c(C)cc(=NN=Cc3cccc(C)n3)[nH]c2c1 ZINC000005392945 181238638 /nfs/dbraw/zinc/23/86/38/181238638.db2.gz UGICMCVJTSTSKM-ODLFYWEKSA-N 0 1 306.369 3.701 40 30 DHEBMN COc1ccc(/N=C/c2ccc(O)c(Br)c2)cc1 ZINC000005513510 181251998 /nfs/dbraw/zinc/25/19/98/181251998.db2.gz MKUBRBQJZTXQIK-CXUHLZMHSA-N 0 1 306.159 3.914 40 30 DHEBMN N#CC(C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 ZINC000005777621 181282870 /nfs/dbraw/zinc/28/28/70/181282870.db2.gz WLUNXBDRJKXOMK-GFCCVEGCSA-N 0 1 323.333 3.695 40 30 DHEBMN N#C[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1 ZINC000005777621 181282871 /nfs/dbraw/zinc/28/28/71/181282871.db2.gz WLUNXBDRJKXOMK-GFCCVEGCSA-N 0 1 323.333 3.695 40 30 DHEBMN N#Cc1cccc(CSc2nc(Cc3ccccc3)n[nH]2)c1 ZINC000010475602 257217968 /nfs/dbraw/zinc/21/79/68/257217968.db2.gz ZLWAWLLKXVVFME-UHFFFAOYSA-N 0 1 306.394 3.559 40 30 DHEBMN Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000409068080 257223640 /nfs/dbraw/zinc/22/36/40/257223640.db2.gz HGHAVIZFQRQWBM-KPSZGOFPSA-N 0 1 315.682 3.905 40 30 DHEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(OC)cc1OC ZINC000408692228 257228674 /nfs/dbraw/zinc/22/86/74/257228674.db2.gz HSSZNASEGHOCSM-XDHOZWIPSA-N 0 1 324.384 3.519 40 30 DHEBMN CCn1c2ccccc2nc1N=NCc1ccc(OC)cc1OC ZINC000408692228 257228675 /nfs/dbraw/zinc/22/86/75/257228675.db2.gz HSSZNASEGHOCSM-XDHOZWIPSA-N 0 1 324.384 3.519 40 30 DHEBMN CC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000008535386 563347180 /nfs/dbraw/zinc/34/71/80/563347180.db2.gz RGYZKMCOPYDURO-YFKPBYRVSA-N 0 1 308.712 3.598 40 30 DHEBMN CCOc1cc(C=Nc2nnc[nH]2)ccc1OCc1ccccc1 ZINC000100228573 563548295 /nfs/dbraw/zinc/54/82/95/563548295.db2.gz XHHUIPFYHNNZOR-YBFXNURJSA-N 0 1 322.368 3.533 40 30 DHEBMN O=[N+]([O-])c1ccc(-c2ccc(C=NNc3ccccn3)o2)cc1 ZINC000033398884 563769623 /nfs/dbraw/zinc/76/96/23/563769623.db2.gz VUSILNLOUCCVQL-WQRHYEAKSA-N 0 1 308.297 3.696 40 30 DHEBMN Cc1cccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)c1 ZINC000059349328 563771529 /nfs/dbraw/zinc/77/15/29/563771529.db2.gz RMNMSSDXBADCPS-RYQLBKOJSA-N 0 1 308.425 3.681 40 30 DHEBMN C=CC[C@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C ZINC000196326408 563914192 /nfs/dbraw/zinc/91/41/92/563914192.db2.gz ZPBGCZYZPUNGOB-KRWDZBQOSA-N 0 1 316.445 3.684 40 30 DHEBMN Cc1ccc(-c2n[nH]c(SCc3ccc(C#N)cc3)n2)cc1 ZINC000006148476 181316560 /nfs/dbraw/zinc/31/65/60/181316560.db2.gz SVWGFHGSTNNWBY-UHFFFAOYSA-N 0 1 306.394 3.944 40 30 DHEBMN Cc1ccccc1-c1n[nH]c(SCc2ccccc2C#N)n1 ZINC000020195616 182196334 /nfs/dbraw/zinc/19/63/34/182196334.db2.gz PSPKOKNFPPXRLX-UHFFFAOYSA-N 0 1 306.394 3.944 40 30 DHEBMN O=[N+]([O-])c1ccc2c(c1)/C(=N/O)c1cc(Br)ccc1-2 ZINC000022241182 182314793 /nfs/dbraw/zinc/31/47/93/182314793.db2.gz LYLFWDKPPTXOEK-FYWRMAATSA-N 0 1 319.114 3.564 40 30 DHEBMN O=[N+]([O-])c1ccccc1-c1ccc(CN=Nc2ccccn2)o1 ZINC000408730369 257227275 /nfs/dbraw/zinc/22/72/75/257227275.db2.gz QETFDBLMWBUPLS-WQRHYEAKSA-N 0 1 308.297 3.696 40 30 DHEBMN CCN1CCN([C@@H]2CCCCCCCCCC/C2=N/O)CC1 ZINC000100964968 563554824 /nfs/dbraw/zinc/55/48/24/563554824.db2.gz NDTWRQWQZMSBHV-LYHOESIGSA-N 0 1 309.498 3.737 40 30 DHEBMN C=CC[C@@H]1CN(Cc2ccccc2)CCN1C(=O)OC(C)(C)C ZINC000196326416 563914230 /nfs/dbraw/zinc/91/42/30/563914230.db2.gz ZPBGCZYZPUNGOB-QGZVFWFLSA-N 0 1 316.445 3.684 40 30 DHEBMN Cc1[nH]c2ccccc2c1C=NN=c1[nH]c2ccccc2n1C ZINC000007343394 563921991 /nfs/dbraw/zinc/92/19/91/563921991.db2.gz HQGPCQIQRXWHKB-YBFXNURJSA-N 0 1 303.369 3.809 40 30 DHEBMN C[N@@H+](C/C=C/C#CC(C)(C)C(=O)[O-])Cc1cccc2ccccc21 ZINC000005167702 181212565 /nfs/dbraw/zinc/21/25/65/181212565.db2.gz DSPCPJFHUUUMEV-XBXARRHUSA-N 0 1 321.420 3.942 40 30 in-vitro DHEBMN COc1ccc2nc(C)cc(NN=Cc3cccc(C)n3)c2c1 ZINC000005390051 181237789 /nfs/dbraw/zinc/23/77/89/181237789.db2.gz CWDRZKRXDUBWCO-ODLFYWEKSA-N 0 1 306.369 3.701 40 30 DHEBMN CC(=[NH+][N-]c1ncnc2sc(C)c(C)c21)c1cccc(N)c1 ZINC000006407448 181338541 /nfs/dbraw/zinc/33/85/41/181338541.db2.gz REUAOPMNSQCFPK-KEBDBYFISA-N 0 1 311.414 3.726 40 30 DHEBMN N#CCOc1ccccc1C=NNc1nc2ccccc2s1 ZINC000014407597 181951049 /nfs/dbraw/zinc/95/10/49/181951049.db2.gz QIAQCCNJTBVEDX-WOJGMQOQSA-N 0 1 308.366 3.645 40 30 DHEBMN Cc1ccccc1-c1n[nH]c(SCc2ccc(C#N)cc2)n1 ZINC000020195627 182196086 /nfs/dbraw/zinc/19/60/86/182196086.db2.gz SQNRXBRLLCTGTM-UHFFFAOYSA-N 0 1 306.394 3.944 40 30 DHEBMN Cc1cc2c(cc1C=NNc1ccc(C(F)(F)F)cn1)OCO2 ZINC000409069300 257223437 /nfs/dbraw/zinc/22/34/37/257223437.db2.gz XAQRXHMHXTZXAI-CGOBSMCZSA-N 0 1 323.274 3.584 40 30 DHEBMN COc1cccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)c1 ZINC000001297569 563280668 /nfs/dbraw/zinc/28/06/68/563280668.db2.gz YSKGZGCSCUCBQS-BOPFTXTBSA-N 0 1 316.430 3.879 40 30 DHEBMN Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+]Nc1ccc(C)cc1 ZINC000059366694 563771511 /nfs/dbraw/zinc/77/15/11/563771511.db2.gz STPQUFRECIJUFA-XDHOZWIPSA-N 0 1 306.369 3.641 40 30 DHEBMN Cn1cc(C=NN=c2[nH]c3ccccc3n2C)c2ccccc21 ZINC000007343392 563921925 /nfs/dbraw/zinc/92/19/25/563921925.db2.gz STBLHYFMBUIXFP-YBFXNURJSA-N 0 1 303.369 3.511 40 30 DHEBMN COc1ccc2nc(C)cc(NN=Cc3ccc(F)cc3)c2c1 ZINC000005007000 181189893 /nfs/dbraw/zinc/18/98/93/181189893.db2.gz FCIINDKJSDJDMO-RGVLZGJSSA-N 0 1 309.344 3.559 40 30 DHEBMN Oc1ccc(Br)cc1C=Nc1ccc2nc[nH]c2c1 ZINC000059843793 563479244 /nfs/dbraw/zinc/47/92/44/563479244.db2.gz FBZBHKWQNPIAIG-FRKPEAEDSA-N 0 1 316.158 3.782 40 30 DHEBMN COc1ccccc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000001261213 563280714 /nfs/dbraw/zinc/28/07/14/563280714.db2.gz BXRDXSDYRRFJAT-BOPFTXTBSA-N 0 1 316.430 3.879 40 30 DHEBMN C#CCOc1cccc(C=NNc2nc3ccccc3s2)c1 ZINC000006312114 181328639 /nfs/dbraw/zinc/32/86/39/181328639.db2.gz FFXHCBZSZRNOEE-LDADJPATSA-N 0 1 307.378 3.754 40 30 DHEBMN C#CCOc1cccc(C=[NH+][N-]c2nc3ccccc3s2)c1 ZINC000006312114 181328640 /nfs/dbraw/zinc/32/86/40/181328640.db2.gz FFXHCBZSZRNOEE-LDADJPATSA-N 0 1 307.378 3.754 40 30 DHEBMN Cc1cccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)c1 ZINC000017031795 182070258 /nfs/dbraw/zinc/07/02/58/182070258.db2.gz RMNMSSDXBADCPS-JQHSSLGASA-N 0 1 308.425 3.681 40 30 DHEBMN Cc1ccc2nc(N=NCc3ccc(O)c(O)c3)cc(C)c2c1 ZINC000005006883 181189562 /nfs/dbraw/zinc/18/95/62/181189562.db2.gz GQYBIPMIVSTSGA-VXLYETTFSA-N 0 1 307.353 3.709 40 30 DHEBMN CN(C)c1oc(C=NNc2ccccc2)cc1Br ZINC000408858623 257226041 /nfs/dbraw/zinc/22/60/41/257226041.db2.gz ZOKNNJDSVHXSDY-OQLLNIDSSA-N 0 1 308.179 3.554 40 30 DHEBMN CCOc1cc(/C=C/C(=O)c2ccccc2)cc([N+](=O)[O-])c1O ZINC000408623672 257228321 /nfs/dbraw/zinc/22/83/21/257228321.db2.gz ROLJMXZBIOYISB-CMDGGOBGSA-N 0 1 313.309 3.595 40 30 DHEBMN C=CCOc1c(Cl)cc(CNCc2ccncc2)cc1OC ZINC000007274904 257264986 /nfs/dbraw/zinc/26/49/86/257264986.db2.gz TWNWONQUOZJHSV-UHFFFAOYSA-N 0 1 318.804 3.598 40 30 DHEBMN Cc1cc(N=CCC(=O)c2ccc(Br)cc2)on1 ZINC000006922301 563335453 /nfs/dbraw/zinc/33/54/53/563335453.db2.gz KDQLFATUCMTESK-SREVYHEPSA-N 0 1 307.147 3.554 40 30 DHEBMN COc1cccc(C=C2SC(=N)C(c3nccs3)=C2O)c1 ZINC000107885139 563924577 /nfs/dbraw/zinc/92/45/77/563924577.db2.gz CSFPGOILNFGHDD-AQTCEEOKSA-N 0 1 316.407 3.570 40 30 DHEBMN N#Cc1ccccc1CSc1nc(Cc2ccccc2)n[nH]1 ZINC000007604771 1019041331 /nfs/dbraw/zinc/04/13/31/1019041331.db2.gz JMXFAUFPNSOQDC-UHFFFAOYSA-N 0 1 306.394 3.559 40 30 DHEBMN Cc1ccc2nc(Sc3ccc([N+](=O)[O-])cc3C#N)[nH]c2c1 ZINC000016348229 182042066 /nfs/dbraw/zinc/04/20/66/182042066.db2.gz QWFRTCPIIBOQGW-UHFFFAOYSA-N 0 1 310.338 3.802 40 30 DHEBMN COc1cccc(C=NNc2nc3ccccc3s2)c1OC ZINC000031628514 182618182 /nfs/dbraw/zinc/61/81/82/182618182.db2.gz MWDQRPBZVAXNHH-YVLHZVERSA-N 0 1 313.382 3.760 40 30 DHEBMN C#CCOc1cccc(CN=Nc2nc3ccccc3n2CC)c1 ZINC000408692917 257228705 /nfs/dbraw/zinc/22/87/05/257228705.db2.gz YJBXSFSHDXOAPU-XSFVSMFZSA-N 0 1 318.380 3.514 40 30 DHEBMN CC(C)Oc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)c(O)c1 ZINC000408592394 257229421 /nfs/dbraw/zinc/22/94/21/257229421.db2.gz XYYHYTOLGCEALK-VCHYOVAHSA-N 0 1 310.357 3.502 40 30 DHEBMN Cc1ccsc1C=C1SC(=N)C(c2nccs2)=C1O ZINC000033379669 563924511 /nfs/dbraw/zinc/92/45/11/563924511.db2.gz FTZWSIFBZVILGD-SIOABDBPSA-N 0 1 306.437 3.931 40 30 DHEBMN CCn1cc(C=NN=c2[nH]c3ccccc3n2C)c2ccccc21 ZINC000007343393 563921957 /nfs/dbraw/zinc/92/19/57/563921957.db2.gz ZMQSAKQLMFQZKZ-UDWIEESQSA-N 0 1 317.396 3.994 40 30 DHEBMN C[N@@H+](C/C=C\C#CC(C)(C)C(=O)[O-])Cc1cccc2ccccc21 ZINC000090502382 185299442 /nfs/dbraw/zinc/29/94/42/185299442.db2.gz DSPCPJFHUUUMEV-YWEYNIOJSA-N 0 1 321.420 3.942 40 30 DHEBMN COc1ccc2nc(NN=Cc3cccc(C)n3)cc(C)c2c1 ZINC000005392968 181238920 /nfs/dbraw/zinc/23/89/20/181238920.db2.gz SZZMKTANJGJWTJ-YBFXNURJSA-N 0 1 306.369 3.701 40 30 DHEBMN N#CCOc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000033730848 526473560 /nfs/dbraw/zinc/47/35/60/526473560.db2.gz NKUUPUGNUOCZOC-WQRHYEAKSA-N 0 1 308.366 3.645 40 30 DHEBMN N#CCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000033730848 526473564 /nfs/dbraw/zinc/47/35/64/526473564.db2.gz NKUUPUGNUOCZOC-WQRHYEAKSA-N 0 1 308.366 3.645 40 30 DHEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2cccc(C)c2)cc1 ZINC000002337176 563619672 /nfs/dbraw/zinc/61/96/72/563619672.db2.gz ATSKITVXUHDGBU-WQRHYEAKSA-N 0 1 324.409 3.807 40 30 DHEBMN N#Cc1c(CCc2ccccc2)cc(-c2ccccc2)[nH]c1=O ZINC000017013124 563626958 /nfs/dbraw/zinc/62/69/58/563626958.db2.gz UVSLSSVRKPKVQF-UHFFFAOYSA-N 0 1 300.361 3.699 40 30 DHEBMN COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(Cl)cc2)c1O ZINC000003155005 563942515 /nfs/dbraw/zinc/94/25/15/563942515.db2.gz HUWXNIUMOBWDNM-LZYBPNLTSA-N 0 1 306.705 3.713 40 30 DHEBMN CCCCCCCCN1CC[NH+]=C1c1cc([N+](=O)[O-])ccc1[O-] ZINC000100933916 256567020 /nfs/dbraw/zinc/56/70/20/256567020.db2.gz QKMHLUPRWLKKIJ-UHFFFAOYSA-N 0 1 319.405 3.723 40 30 DHEBMN COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Cl)c1O ZINC000409142014 257221913 /nfs/dbraw/zinc/22/19/13/257221913.db2.gz AFTYARRWNYKOOY-CNHKJKLMSA-N 0 1 304.733 3.886 40 30 DHEBMN CCOc1ccc(C=NNc2nc3ccccc3n2CC)cc1 ZINC000408692334 257228753 /nfs/dbraw/zinc/22/87/53/257228753.db2.gz KBTYYRDIQQOFLK-CPNJWEJPSA-N 0 1 308.385 3.901 40 30 DHEBMN CC(=O)Nc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000031601757 563440376 /nfs/dbraw/zinc/44/03/76/563440376.db2.gz QTTRUZMZMHQLEN-YVLHZVERSA-N 0 1 310.382 3.701 40 30 DHEBMN CC(=O)Nc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000031601757 563440377 /nfs/dbraw/zinc/44/03/77/563440377.db2.gz QTTRUZMZMHQLEN-YVLHZVERSA-N 0 1 310.382 3.701 40 30 DHEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(C)cc2)cc1 ZINC000001246215 563618471 /nfs/dbraw/zinc/61/84/71/563618471.db2.gz AROZNJWMQROWNO-WQRHYEAKSA-N 0 1 324.409 3.807 40 30 DHEBMN CC(C)Oc1ccc(C=NN=c2[nH]c3ccccc3n2C)c(O)c1 ZINC000007343450 563922011 /nfs/dbraw/zinc/92/20/11/563922011.db2.gz PAUUEZUOHZIOIZ-YBFXNURJSA-N 0 1 324.384 3.512 40 30 DHEBMN CCc1n[nH]c(=S)n1N=Cc1cccc(Cl)c1Cl ZINC000006684819 181371033 /nfs/dbraw/zinc/37/10/33/181371033.db2.gz SGPSXAHLFGZBIZ-MKMNVTDBSA-N 0 1 301.202 3.692 40 30 DHEBMN CN(C)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000000257263 563606997 /nfs/dbraw/zinc/60/69/97/563606997.db2.gz QTSVQZUWSPRAQN-PDGQHHTCSA-N 0 1 323.425 3.556 40 30 DHEBMN Cc1ccsc1C=C1SC(=N)C(c2nccs2)=C1O ZINC000137505560 563924660 /nfs/dbraw/zinc/92/46/60/563924660.db2.gz FTZWSIFBZVILGD-UEAMHWONSA-N 0 1 306.437 3.931 40 30 DHEBMN Cc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)cc1 ZINC000227102993 1036039072 /nfs/dbraw/zinc/03/90/72/1036039072.db2.gz CSMWHVVZRQKPJK-JQHSSLGASA-N 0 1 308.425 3.681 40 30 DHEBMN CC(=O)Nc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000005161076 181211729 /nfs/dbraw/zinc/21/17/29/181211729.db2.gz QTTRUZMZMHQLEN-LICLKQGHSA-N 0 1 310.382 3.701 40 30 DHEBMN CC(=O)Nc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000005161076 181211731 /nfs/dbraw/zinc/21/17/31/181211731.db2.gz QTTRUZMZMHQLEN-LICLKQGHSA-N 0 1 310.382 3.701 40 30 DHEBMN CCN(CC)c1ccc(C=[NH+]Nc2cccc(C(=O)[O-])c2)cc1 ZINC000006318340 181329971 /nfs/dbraw/zinc/32/99/71/181329971.db2.gz PVTBUBMZXVCKRE-CPNJWEJPSA-N 0 1 311.385 3.677 40 30 DHEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cn(C)c2ccccc12 ZINC000408692065 257228499 /nfs/dbraw/zinc/22/84/99/257228499.db2.gz CQQZTHNOFSZFLP-UDWIEESQSA-N 0 1 317.396 3.994 40 30 DHEBMN CCOc1cc(CN=Nc2nc3ccccc3n2CC)ccc1O ZINC000408692063 257228770 /nfs/dbraw/zinc/22/87/70/257228770.db2.gz CNEHBAFGOBFPDI-XDHOZWIPSA-N 0 1 324.384 3.607 40 30 DHEBMN C(=NN=c1[nH]c2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000006890680 563624737 /nfs/dbraw/zinc/62/47/37/563624737.db2.gz YVZLGFOYBBCJQE-LICLKQGHSA-N 0 1 311.366 3.514 40 30 DHEBMN C(=[NH+][N-]c1nc2ccccc2s1)c1ccc2c(c1)OCCO2 ZINC000006890680 563624741 /nfs/dbraw/zinc/62/47/41/563624741.db2.gz YVZLGFOYBBCJQE-LICLKQGHSA-N 0 1 311.366 3.514 40 30 DHEBMN