smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc2oc(-c3ccc(C)c(/[NH+]=C/C=C/c4cccc([N+](=O)[O-])c4)c3)nc2c1 ZINC000003001416 205722009 /nfs/dbraw/zinc/72/20/09/205722009.db2.gz HCWUQQBBAJUSMI-MLZQUUFASA-N 1 2 397.434 6.436 40 30 GKEBLO Cc1cc(/C=N/c2ccc(C)c([N+](=O)[O-])c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408743245 534016800 /nfs/dbraw/zinc/01/68/00/534016800.db2.gz ZRKPNDZWSNOJDJ-OEAKJJBVSA-N 1 2 376.460 5.127 40 30 GKEBLO Cc1cc(/C=N/c2ccc(-c3ccccc3)cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740461 534016997 /nfs/dbraw/zinc/01/69/97/534016997.db2.gz KWBMTJVVPITGEX-TURZUDJPSA-N 1 2 393.534 6.578 40 30 GKEBLO c1ccc([C@@]23c4ccccc4/C(=[NH+]/C4CCCCC4)[C@@H]2N3C2CCCCC2)cc1 ZINC000036507540 526496443 /nfs/dbraw/zinc/49/64/43/526496443.db2.gz SHSOKWPHFHWYHE-UMQNFNALSA-N 1 2 384.567 6.083 40 30 GKEBLO O/N=C/c1cc2ccccc2c[n+]1Cc1ccc2ccc3cccc4ccc1c2c34 ZINC000016991103 527589604 /nfs/dbraw/zinc/58/96/04/527589604.db2.gz JBFZOGBZRCOBRT-UHFFFAOYSA-O 1 2 387.462 5.881 40 30 GKEBLO FC(F)(F)c1ccccc1N[NH+]=Cc1sc(Nc2ccccc2)nc1Cl ZINC000007140972 527687155 /nfs/dbraw/zinc/68/71/55/527687155.db2.gz AFQGSKBIDYNQMA-LSHDLFTRSA-N 1 2 396.825 6.005 40 30 GKEBLO CCCCCCCCCCCCCCCC/[NH+]=C/c1cc(Cl)ccc1O ZINC000104363807 570301888 /nfs/dbraw/zinc/30/18/88/570301888.db2.gz CWMVHMKAKGUVAY-LKUDQCMESA-N 1 2 380.016 7.946 40 30 GKEBLO CCCCCCCCCCCCCCCCCC1=[NH+]CCN1C(=O)OCCO ZINC000104356460 570301973 /nfs/dbraw/zinc/30/19/73/570301973.db2.gz OMZAMCAGPDORCB-UHFFFAOYSA-N 1 2 396.616 6.091 40 30 GKEBLO O=C1C=CC(=[NH+]Nc2cccc(Cl)c2)C=C1C=Nc1cc(Cl)ccc1O ZINC000004596668 570631303 /nfs/dbraw/zinc/63/13/03/570631303.db2.gz ROVWWTOOFWGQGV-YRDALPOASA-N 1 2 386.238 6.571 40 30 GKEBLO Cc1ccc(C)c2nc3c(cc12)CN(C1CCC(C)CC1)/C(=[NH+]\CC(C)C)S3 ZINC000004969523 570655066 /nfs/dbraw/zinc/65/50/66/570655066.db2.gz WSBPJDCPWMKPKR-OCOZRVBESA-N 1 2 395.616 6.350 40 30 GKEBLO Clc1ccc2c(NN=Cc3ccc(OCc4ccccc4)cc3)cc[nH+]c2c1 ZINC000006346253 570668570 /nfs/dbraw/zinc/66/85/70/570668570.db2.gz LGBKKBFTKOHKNO-CVKSISIWSA-N 1 2 387.870 5.913 40 30 GKEBLO CN(C)c1cc(/[NH+]=C2\CCCN2c2ccc(Cl)c(Cl)c2)c2ccccc2n1 ZINC000003212589 570837842 /nfs/dbraw/zinc/83/78/42/570837842.db2.gz QZZPTJHJPZLWOI-LKUDQCMESA-N 1 2 399.325 5.938 40 30 GKEBLO CC(=[NH+]Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(N)cc1 ZINC000004595647 518463914 /nfs/dbraw/zinc/46/39/14/518463914.db2.gz MTHLDRAOIYXJGW-OGLMXYFKSA-N 1 2 379.467 5.229 40 30 GKEBLO CCS/C(=[NH+]\c1cn(C)nc1C)N(Cc1ccccc1)Cc1ccccc1 ZINC000017077481 521695119 /nfs/dbraw/zinc/69/51/19/521695119.db2.gz BLCYUFRLERAVGW-FCQUAONHSA-N 1 2 378.545 5.172 40 30 GKEBLO COc1ccc(NC(=CC=[NH+]c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000006713288 523464311 /nfs/dbraw/zinc/46/43/11/523464311.db2.gz TWARHCROYGEYOZ-VZCAVXRFSA-N 1 2 392.886 6.213 40 30 GKEBLO ClC12C[C@@H]3C[C@H](C1)CC(C/[NH+]=C\c1cccc(Oc4ccccc4)c1)(C3)C2 ZINC000100846419 526924304 /nfs/dbraw/zinc/92/43/04/526924304.db2.gz VDBYDPWWFUICLK-QOERIPETSA-N 1 2 379.931 6.476 40 30 GKEBLO Clc1ccccc1/C=N/CC1CCC(C/[NH+]=C/c2ccccc2Cl)CC1 ZINC000018212016 526986715 /nfs/dbraw/zinc/98/67/15/526986715.db2.gz UMXZABWRYJGQFD-RYQLWAFASA-N 1 2 387.354 6.338 40 30 GKEBLO O=C(/N=C1/[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000102944814 527660770 /nfs/dbraw/zinc/66/07/70/527660770.db2.gz BOXKJHDSGJCEAP-AZPGRJICSA-N 1 2 389.458 5.238 40 30 GKEBLO CCCCOC(=O)c1ccc(/N=C/c2cccn2-c2ccc([NH+](C)C)cc2)cc1 ZINC000408952761 528564753 /nfs/dbraw/zinc/56/47/53/528564753.db2.gz MPKGBYLYKNUVAH-XIEYBQDHSA-N 1 2 389.499 5.251 40 30 GKEBLO CCCCCCCCCCCCCCCCOC(=[NH2+])c1ccc(O)c(OC)c1 ZINC000104324807 570301267 /nfs/dbraw/zinc/30/12/67/570301267.db2.gz YTYBVIPBLRSIRX-UHFFFAOYSA-N 1 2 391.596 7.224 40 30 GKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1)[C@H](C)CC(C)(C)N2C(C)C ZINC000223587741 570473075 /nfs/dbraw/zinc/47/30/75/570473075.db2.gz FRDRGMFKRQQZLD-PTZPRWATSA-N 1 2 394.519 5.850 40 30 GKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1)[C@H](C)CC(C)(C)N2C(C)C ZINC000223588027 570473332 /nfs/dbraw/zinc/47/33/32/570473332.db2.gz VMYWNDFZSMKRQO-UPVZUOOXSA-N 1 2 395.507 5.245 40 30 GKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)CC(C)(C)N2C(C)C ZINC000223587681 570473386 /nfs/dbraw/zinc/47/33/86/570473386.db2.gz FRDRGMFKRQQZLD-ZZQPOVDQSA-N 1 2 394.519 5.850 40 30 GKEBLO CC[C@H](C)/[NH+]=C1/Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1 ZINC000004858992 570639630 /nfs/dbraw/zinc/63/96/30/570639630.db2.gz DDKNVRDBLKXKIJ-LSJZCYCUSA-N 1 2 395.597 6.176 40 30 GKEBLO c1ccc([C@@]23c4ccccc4/C(=[NH+]\C4CCCCC4)[C@@H]2N3C2CCCCC2)cc1 ZINC000004877705 570641715 /nfs/dbraw/zinc/64/17/15/570641715.db2.gz SHSOKWPHFHWYHE-UYYLXTPDSA-N 1 2 384.567 6.083 40 30 GKEBLO CCC(=NNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(OC(F)F)cc1 ZINC000012525020 570676004 /nfs/dbraw/zinc/67/60/04/570676004.db2.gz MUHJGAZDKNXFEJ-LFVJCYFKSA-N 1 2 375.806 5.716 40 30 GKEBLO O=C(/N=C1\[NH+]=C2C=CC=CN2Cc2ccccc21)c1ccc(-c2ccccc2)cc1 ZINC000003165630 570954721 /nfs/dbraw/zinc/95/47/21/570954721.db2.gz BOXKJHDSGJCEAP-FVDSYPCUSA-N 1 2 389.458 5.238 40 30 GKEBLO Cc1cc(/C=N/c2ccc([N+](=O)[O-])cc2C)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408740016 231109619 /nfs/dbraw/zinc/10/96/19/231109619.db2.gz HQHPDPIKEFHUHU-OEAKJJBVSA-N 1 2 376.460 5.127 40 30 GKEBLO Cc1cc(/C=N/c2ccc(Br)cc2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739275 534016903 /nfs/dbraw/zinc/01/69/03/534016903.db2.gz ASAHLWTXODLTQL-OEAKJJBVSA-N 1 2 396.332 5.673 40 30 GKEBLO C#CCn1cc(C[N@H+](Cc2cccnc2)Cc2ccccc2F)c2ccccc21 ZINC000013569012 518345194 /nfs/dbraw/zinc/34/51/94/518345194.db2.gz AZEJXNLRHMPNFF-UHFFFAOYSA-N 1 2 383.470 5.011 40 30 GKEBLO C#CCn1cc(C[N@@H+](Cc2cccnc2)Cc2ccccc2F)c2ccccc21 ZINC000013569012 518345199 /nfs/dbraw/zinc/34/51/99/518345199.db2.gz AZEJXNLRHMPNFF-UHFFFAOYSA-N 1 2 383.470 5.011 40 30 GKEBLO CC(C)CCN1c2ccccc2C(=NNc2cc[nH+]c3cc(Cl)ccc23)C1=O ZINC000102981257 519654250 /nfs/dbraw/zinc/65/42/50/519654250.db2.gz RDHJAGNSSKFHSS-QLYXXIJNSA-N 1 2 392.890 5.097 40 30 GKEBLO CCCCCCCCCCCCCCOC(=O)[C@@H]([NH3+])[C@@H](O)c1ccccc1 ZINC000100550851 520005558 /nfs/dbraw/zinc/00/55/58/520005558.db2.gz OIVGXPSRTPKUPQ-VXKWHMMOSA-N 1 2 377.569 5.292 40 30 GKEBLO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N[NH+]=Cc1ccc(N2CCCCC2)cc1 ZINC000409104813 534879731 /nfs/dbraw/zinc/87/97/31/534879731.db2.gz FRNSSRGOWGNBTO-YDZHTSKRSA-N 1 2 392.381 5.050 40 30 GKEBLO CC1=CC(C)(C)N(C(C)C)c2ccc(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc21 ZINC000223474712 528096246 /nfs/dbraw/zinc/09/62/46/528096246.db2.gz GDXCYETVDNQCLW-OEAKJJBVSA-N 1 2 378.476 5.451 40 30 GKEBLO CCN(CC)c1ccc(/N=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)cc1 ZINC000408741060 528293667 /nfs/dbraw/zinc/29/36/67/528293667.db2.gz NQWUDDQMSFPTJO-NLRVBDNBSA-N 1 2 388.559 5.757 40 30 GKEBLO CCN1c2cc(C)c(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc2C(C)=CC1(C)C ZINC000208510420 570262499 /nfs/dbraw/zinc/26/24/99/570262499.db2.gz NCEMYYOSOACCBF-OEAKJJBVSA-N 1 2 378.476 5.371 40 30 GKEBLO CC(C)N1c2ccc(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000223541833 570470324 /nfs/dbraw/zinc/47/03/24/570470324.db2.gz HOIXZRFJKAGKEJ-YQCVNYCESA-N 1 2 380.492 5.541 40 30 GKEBLO Cc1ccc(NC(=[NH2+])NN=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 ZINC000006522413 570482673 /nfs/dbraw/zinc/48/26/73/570482673.db2.gz PWNOXWVKMOOCQQ-UHFFFAOYSA-N 1 2 397.309 5.290 40 30 GKEBLO CN1CCc2c1nc1ccccc1c2/[NH+]=C1\CCCN1c1cccc(Cl)c1 ZINC000000980170 570546440 /nfs/dbraw/zinc/54/64/40/570546440.db2.gz RMFSQBFZWOVKTI-LKUDQCMESA-N 1 2 376.891 5.211 40 30 GKEBLO COCC/[NH+]=C1/Sc2nc3cc(C)cc(C)c3cc2CN1C1CCC(C)CC1 ZINC000004926889 570649327 /nfs/dbraw/zinc/64/93/27/570649327.db2.gz DWALAZLPXCIINZ-WCWDXBQESA-N 1 2 397.588 5.340 40 30 GKEBLO Cc1cc2cc3c(nc2cc1C)S/C(=[NH+]/CC(C)C)N(C1CCCCC1)C3 ZINC000004967322 570654761 /nfs/dbraw/zinc/65/47/61/570654761.db2.gz OCAXJFFOGYHHGS-WCWDXBQESA-N 1 2 381.589 6.104 40 30 GKEBLO Fc1ccc(N[NH+]=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(F)c1 ZINC000005572166 570665104 /nfs/dbraw/zinc/66/51/04/570665104.db2.gz LQZAMGYMWOCOMX-MTDXEUNCSA-N 1 2 399.444 6.881 40 30 GKEBLO Cc1cc(Br)ccc1/N=C\c1cccn1-c1ccc([NH+](C)C)cc1 ZINC000408949537 231133670 /nfs/dbraw/zinc/13/36/70/231133670.db2.gz BIOGAEJFZAPPLS-HMAPJEAMSA-N 1 2 382.305 5.365 40 30 GKEBLO COc1cc(C=NNc2cc[nH+]c3cc(Cl)ccc23)ccc1OCCC(C)C ZINC000006245519 533483525 /nfs/dbraw/zinc/48/35/25/533483525.db2.gz BYIUEYZUTGJAIG-AFUMVMLFSA-N 1 2 397.906 5.768 40 30 GKEBLO CC(C)(C)C(=C[NH2+]Nc1ccccc1)N=Nc1c(Cl)cc(Cl)cc1Cl ZINC000004265485 518550088 /nfs/dbraw/zinc/55/00/88/518550088.db2.gz XSUZBZRFFXXIES-LGKZTXHJSA-N 1 2 397.737 6.559 40 30 GKEBLO CC(C)(C)C(C=[NH+]Cc1ccccc1)=NNc1c(Cl)cc(Cl)cc1Cl ZINC000004265482 518550911 /nfs/dbraw/zinc/55/09/11/518550911.db2.gz SCMCBUZIKAGQOV-NACSPRHISA-N 1 2 396.749 6.732 40 30 GKEBLO CCCCc1ccc2[nH+]ccc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000005499297 521289270 /nfs/dbraw/zinc/28/92/70/521289270.db2.gz OVHKMDYNSDTOLJ-WPWMEQJKSA-N 1 2 383.495 6.185 40 30 GKEBLO COc1ccc2[nH+]c(C=Cc3ccccc3)cc(NN=Cc3ccc(O)cc3)c2c1 ZINC000005257387 570432607 /nfs/dbraw/zinc/43/26/07/570432607.db2.gz YQBUUGUDMPBZIT-LGFPMUJSSA-N 1 2 395.462 5.565 40 30 GKEBLO COc1ccc2[nH+]c(C=Cc3ccccc3)cc(NN=Cc3ccccc3O)c2c1 ZINC000005257389 570432621 /nfs/dbraw/zinc/43/26/21/570432621.db2.gz WNPWIUKDLBJIDV-YXAHNRLDSA-N 1 2 395.462 5.565 40 30 GKEBLO CC1=[NH+]c2ccccc2N2C1=CC1=C(C(=O)c3cc4ccccc4cc3C1=O)[C@H]2C ZINC000005550793 570445157 /nfs/dbraw/zinc/44/51/57/570445157.db2.gz ZGSORSLZANXNSS-OAHLLOKOSA-N 1 2 390.442 5.414 40 30 GKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1)[C@@H](C)CC(C)(C)N2C(C)C ZINC000223587974 570473158 /nfs/dbraw/zinc/47/31/58/570473158.db2.gz VMYWNDFZSMKRQO-SOAGAIGUSA-N 1 2 395.507 5.245 40 30 GKEBLO CCCCOc1ccc2[nH+]ccc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000031769288 570505795 /nfs/dbraw/zinc/50/57/95/570505795.db2.gz RLNBMMMNYCWYPH-PKAZHMFMSA-N 1 2 399.494 6.022 40 30 GKEBLO Clc1ccccc1/C(=[NH+]/c1cccc(Br)c1)N1CCCCC1 ZINC000004832611 570633561 /nfs/dbraw/zinc/63/35/61/570633561.db2.gz OANWQQQZAJYXKD-UZYVYHOESA-N 1 2 377.713 5.667 40 30 GKEBLO CCCC/[NH+]=C1/Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1 ZINC000004858990 570639626 /nfs/dbraw/zinc/63/96/26/570639626.db2.gz DWRJFPHIHQMYPY-GHVJWSGMSA-N 1 2 395.597 6.177 40 30 GKEBLO COc1ccc(Br)cc1C=NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000004868354 570641207 /nfs/dbraw/zinc/64/12/07/570641207.db2.gz YUPDCJQUHNZIHB-UFFVCSGVSA-N 1 2 390.668 5.105 40 30 GKEBLO C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(Nc3ccccc3)cc2)cc1 ZINC000408949307 529774808 /nfs/dbraw/zinc/77/48/08/529774808.db2.gz ATIUXVQMUWVQLX-LGUFXXKBSA-N 1 2 380.495 6.038 40 30 GKEBLO Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408743094 534016643 /nfs/dbraw/zinc/01/66/43/534016643.db2.gz ZFDLEKBJJWHWQJ-YDZHTSKRSA-N 1 2 396.878 5.472 40 30 GKEBLO CCCCCCCCCCC=C1C(=O)C(=O)CC([NH2+]CCc2ccccc2)C1=O ZINC000100393410 519986740 /nfs/dbraw/zinc/98/67/40/519986740.db2.gz HJIKTVPEZAEHRZ-UHFFFAOYSA-N 1 2 397.559 5.587 40 30 biogenic,in-vitro GKEBLO CCOC(=O)c1cccc(/N=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)c1 ZINC000408741689 528246958 /nfs/dbraw/zinc/24/69/58/528246958.db2.gz RONJYVUIOATUPV-PCLIKHOPSA-N 1 2 389.499 5.087 40 30 GKEBLO CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=[NH+]\NC(=S)Nc3ccccc3)cc21 ZINC000208473501 570262127 /nfs/dbraw/zinc/26/21/27/570262127.db2.gz CWSAXLUJPOQHQS-QRVIBDJDSA-N 1 2 398.963 5.292 40 30 GKEBLO CCCCc1ccc2[nH+]ccc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000005392950 570437324 /nfs/dbraw/zinc/43/73/24/570437324.db2.gz OVHKMDYNSDTOLJ-PKAZHMFMSA-N 1 2 383.495 6.185 40 30 GKEBLO Cc1ccc(-c2nc3ccccc3s2)cc1/[NH+]=C/C=C/c1cccc([N+](=O)[O-])c1 ZINC000005546528 570445195 /nfs/dbraw/zinc/44/51/95/570445195.db2.gz INTDBXDBHDSNJC-GHRZAKMRSA-N 1 2 399.475 6.596 40 30 GKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cn1)C(C)=CC(C)(C)N2C(C)C ZINC000223501067 570468596 /nfs/dbraw/zinc/46/85/96/570468596.db2.gz FGFQTCFXUNLWDC-WYMPLXKRSA-N 1 2 393.491 5.155 40 30 GKEBLO Cc1cc(/C=N/c2cccc(Br)c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408743047 231111141 /nfs/dbraw/zinc/11/11/41/231111141.db2.gz YXDINWZREYCCFK-OEAKJJBVSA-N 1 2 396.332 5.673 40 30 GKEBLO Cc1ccc(/N=C\c2cccn2-c2ccc([NH+](C)C)cc2)c(Br)c1 ZINC000408955124 231134628 /nfs/dbraw/zinc/13/46/28/231134628.db2.gz WLSBBKNCCQISCH-HMAPJEAMSA-N 1 2 382.305 5.365 40 30 GKEBLO CC1=[NH+]c2ccccc2N2C1=CC1=C(C(=O)c3cc4ccccc4cc3C1=O)[C@@H]2C ZINC000004774356 204074737 /nfs/dbraw/zinc/07/47/37/204074737.db2.gz ZGSORSLZANXNSS-HNNXBMFYSA-N 1 2 390.442 5.414 40 30 GKEBLO Cc1cc(/C=N/c2ccc(Cl)c(Cl)c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408741626 534017279 /nfs/dbraw/zinc/01/72/79/534017279.db2.gz REQFFKIQRWLQIU-ZMOGYAJESA-N 1 2 386.326 6.218 40 30 GKEBLO Brc1ccc(/N=C/c2[nH+]c(-c3ccccc3)n3ccccc23)cc1 ZINC000015441586 518209366 /nfs/dbraw/zinc/20/93/66/518209366.db2.gz CAJYEMGEECHNDU-HYARGMPZSA-N 1 2 376.257 5.514 40 30 GKEBLO CCCCCCCCCCCCCCOC(=O)[C@@H]([NH3+])[C@H](O)c1ccccc1 ZINC000100550846 520005394 /nfs/dbraw/zinc/00/53/94/520005394.db2.gz OIVGXPSRTPKUPQ-FCHUYYIVSA-N 1 2 377.569 5.292 40 30 GKEBLO CN(C)c1ccc(C=[NH+]Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 ZINC000033908903 522136750 /nfs/dbraw/zinc/13/67/50/522136750.db2.gz XURZNOALQJRHKN-ITYLOYPMSA-N 1 2 393.494 5.323 40 30 GKEBLO Cc1ccccc1/[NH+]=C(\c1ccccc1)N(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000101545798 525042890 /nfs/dbraw/zinc/04/28/90/525042890.db2.gz JUJPMJVFSCAFIQ-CYYJNZCTSA-N 1 2 394.474 6.323 40 30 GKEBLO C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc21 ZINC000208246665 570255339 /nfs/dbraw/zinc/25/53/39/570255339.db2.gz PMELABXPCSSTQY-AEOXGOBCSA-N 1 2 386.883 5.416 40 30 GKEBLO CC1=CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc21 ZINC000208460197 570260771 /nfs/dbraw/zinc/26/07/71/570260771.db2.gz CMNYDCSCXBVYCX-WSDLNYQXSA-N 1 2 384.867 5.326 40 30 GKEBLO CCCc1ccc(C[N@@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295273 570275268 /nfs/dbraw/zinc/27/52/68/570275268.db2.gz SJRCHNKCNFTRJB-IBGZPJMESA-N 1 2 393.516 5.036 40 30 GKEBLO CCCc1ccc(C[N@H+]2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295273 570275270 /nfs/dbraw/zinc/27/52/70/570275270.db2.gz SJRCHNKCNFTRJB-IBGZPJMESA-N 1 2 393.516 5.036 40 30 GKEBLO CCCCCCCCCCCCCCCC/[NH+]=C/c1ccc(Cl)c(Cl)c1 ZINC000104364176 570301978 /nfs/dbraw/zinc/30/19/78/570301978.db2.gz FZGLRFAINISFGU-LHLOQNFPSA-N 1 2 398.462 8.894 40 30 GKEBLO COc1ccc(NC(=CC=[NH+]c2ccc(OC)cc2)c2ccc(Cl)cc2)cc1 ZINC000104846507 570303871 /nfs/dbraw/zinc/30/38/71/570303871.db2.gz TWARHCROYGEYOZ-DDDAEUOASA-N 1 2 392.886 6.213 40 30 GKEBLO FC(F)(F)c1ccc(N[NH+]=Cc2ccc(N3CCCC3)c3ccccc23)nc1 ZINC000409100516 231159748 /nfs/dbraw/zinc/15/97/48/231159748.db2.gz UBQDJLMYWUMJKC-LGJNPRDNSA-N 1 2 384.405 5.300 40 30 GKEBLO Cc1ccc2nc(-c3ccc(C)c(/[NH+]=C/C=C/c4cccc([N+](=O)[O-])c4)c3)oc2c1 ZINC000003068521 211520693 /nfs/dbraw/zinc/52/06/93/211520693.db2.gz UYKROJXDFUXFTG-MLZQUUFASA-N 1 2 397.434 6.436 40 30 GKEBLO Clc1ccc2c(NN=Cc3cccc(OCc4ccccc4)c3)cc[nH+]c2c1 ZINC000006346265 526968226 /nfs/dbraw/zinc/96/82/26/526968226.db2.gz UVFRVPCSSMOBDN-CVKSISIWSA-N 1 2 387.870 5.913 40 30 GKEBLO O=[N+]([O-])c1cccc(/C=C/C=[NH+]/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1 ZINC000003025719 527382958 /nfs/dbraw/zinc/38/29/58/527382958.db2.gz XWZHQEMGMFFVNT-KUZNRIHWSA-N 1 2 385.379 5.524 40 30 GKEBLO C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc21 ZINC000208246620 570255128 /nfs/dbraw/zinc/25/51/28/570255128.db2.gz PMELABXPCSSTQY-UMYHVIPVSA-N 1 2 386.883 5.416 40 30 GKEBLO Cc1cc2c(cc1C=[NH+]Nc1ccc([N+](=O)[O-])cc1)C(C)=CC(C)(C)N2C(C)C ZINC000223500891 570468586 /nfs/dbraw/zinc/46/85/86/570468586.db2.gz LKBJTQYHDSZAFP-ZVHZXABRSA-N 1 2 392.503 5.760 40 30 GKEBLO CCCc1ccc(C[N@@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295274 570718705 /nfs/dbraw/zinc/71/87/05/570718705.db2.gz SJRCHNKCNFTRJB-LJQANCHMSA-N 1 2 393.516 5.036 40 30 GKEBLO CCCc1ccc(C[N@H+]2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)o1 ZINC000585295274 570718711 /nfs/dbraw/zinc/71/87/11/570718711.db2.gz SJRCHNKCNFTRJB-LJQANCHMSA-N 1 2 393.516 5.036 40 30 GKEBLO CC[NH+](CC)c1ccc(NN=C(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1 ZINC000016678544 570930696 /nfs/dbraw/zinc/93/06/96/570930696.db2.gz WNVQAUSSPYOHMU-UHFFFAOYSA-N 1 2 399.494 5.067 40 30 GKEBLO Clc1ccccc1N[NH+]=CC1=C(N2CCOCC2)C(=Cc2ccccc2)CC1 ZINC000003308456 570956556 /nfs/dbraw/zinc/95/65/56/570956556.db2.gz LSYDJYUZYHIOHW-ZNRHCXQYSA-N 1 2 393.918 5.201 40 30 GKEBLO Clc1ccc(N/C(=[NH+]\c2ccc(Cl)cc2)c2cccc3ccccc32)cc1 ZINC000005777329 570995672 /nfs/dbraw/zinc/99/56/72/570995672.db2.gz IWLVBAOUNKQRNR-UHFFFAOYSA-N 1 2 391.301 7.337 40 30 GKEBLO Cc1ccc(N/C(=[NH+]\c2ccc(C)cc2)c2ccccc2Br)cc1 ZINC000016292626 571049393 /nfs/dbraw/zinc/04/93/93/571049393.db2.gz VPSQYQDGZWLNGS-UHFFFAOYSA-N 1 2 379.301 6.256 40 30 GKEBLO CCCCOc1ccc2[nH+]ccc(NN=Cc3ccc(OC)c4ccccc34)c2c1 ZINC000005499235 204136173 /nfs/dbraw/zinc/13/61/73/204136173.db2.gz RLNBMMMNYCWYPH-WPWMEQJKSA-N 1 2 399.494 6.022 40 30 GKEBLO Cc1cc(/C=N/c2cc(Cl)cc(Cl)c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408739425 534017313 /nfs/dbraw/zinc/01/73/13/534017313.db2.gz BUILVPDFXDFUII-ZMOGYAJESA-N 1 2 386.326 6.218 40 30 GKEBLO C/C(=N/N1CC[NH+](Cc2ccccc2Cl)CC1)c1ccc2ccccc2c1 ZINC000034876613 518448082 /nfs/dbraw/zinc/44/80/82/518448082.db2.gz VCUKDRZZVYKYKN-BWAHOGKJSA-N 1 2 377.919 5.035 40 30 GKEBLO CC(C)(C)c1cc2oc3c(c2c(/C=N/CCCn2cc[nH+]c2)c1O)CCCC3 ZINC000005613738 519007853 /nfs/dbraw/zinc/00/78/53/519007853.db2.gz FAYLLGFCLLZDHO-ZVHZXABRSA-N 1 2 379.504 5.020 40 30 GKEBLO CCCCCCCCCCCCCCOC(=O)[C@H]([NH3+])[C@H](O)c1ccccc1 ZINC000100550843 520005504 /nfs/dbraw/zinc/00/55/04/520005504.db2.gz OIVGXPSRTPKUPQ-FGZHOGPDSA-N 1 2 377.569 5.292 40 30 GKEBLO CCc1ccc(-c2cs/c(=N/C)n2/[NH+]=C/c2ccc(N(CC)CC)cc2)cc1 ZINC000102960323 523858230 /nfs/dbraw/zinc/85/82/30/523858230.db2.gz HLWQCLMPEFWLOF-QNSIDEIMSA-N 1 2 392.572 5.038 40 30 GKEBLO CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)cc1 ZINC000408742269 528196010 /nfs/dbraw/zinc/19/60/10/528196010.db2.gz VTDOWKSCICGYHD-PCLIKHOPSA-N 1 2 389.499 5.087 40 30 GKEBLO CCCCCCCCCCCCCCCC/[NH+]=C/c1ccc(Cl)cc1Cl ZINC000104364169 570301969 /nfs/dbraw/zinc/30/19/69/570301969.db2.gz DZKAWEOUCOQMJK-LHLOQNFPSA-N 1 2 398.462 8.894 40 30 GKEBLO CCCCCCCCCCCCCCCC/[NH+]=C\c1ccc(Cl)c(Cl)c1 ZINC000104364174 570301971 /nfs/dbraw/zinc/30/19/71/570301971.db2.gz FZGLRFAINISFGU-QOMWVZHYSA-N 1 2 398.462 8.894 40 30 GKEBLO CCN1c2cc(C)c(C=[NH+]Nc3ccc([N+](=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000223572333 570471923 /nfs/dbraw/zinc/47/19/23/570471923.db2.gz VWSKMUAPYWVBST-YQCVNYCESA-N 1 2 380.492 5.461 40 30 GKEBLO CC[C@@H](C)/[NH+]=C1/Sc2nc3cc(C)c(C)cc3cc2CN1Cc1cccs1 ZINC000004858991 570639760 /nfs/dbraw/zinc/63/97/60/570639760.db2.gz DDKNVRDBLKXKIJ-PXFSWQRTSA-N 1 2 395.597 6.176 40 30 GKEBLO CN(C)c1oc(/C=[NH+]/N(c2ccccc2)c2ccccc2)cc1Br ZINC000059104637 570649842 /nfs/dbraw/zinc/64/98/42/570649842.db2.gz CUVJLKXCYTUXJZ-KGENOOAVSA-N 1 2 384.277 5.280 40 30 GKEBLO