smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(/N=C/c2ccc(N(CC)CC)cc2[O-])sc2c1CCC2 ZINC000000710715 209261486 /nfs/dbraw/zinc/26/14/86/209261486.db2.gz FHRZOBSYGWKHME-LPYMAVHISA-N -1 3 386.517 4.716 50 30 GJEAHM O=C1C(=O)N(c2ccc(Cl)cn2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000027025674 206009100 /nfs/dbraw/zinc/00/91/00/206009100.db2.gz QKJMXNHRZOOVHY-LJQANCHMSA-N -1 3 390.826 4.518 50 30 GJEAHM O=C(/C(=C/c1cc(Cl)ccc1[O-])n1cncn1)c1ccc(Cl)cc1Cl ZINC000020446898 210333413 /nfs/dbraw/zinc/33/34/13/210333413.db2.gz WXEXVKLGBYGOBU-UUASQNMZSA-N -1 3 394.645 4.825 50 30 GJEAHM CCCOc1c(Cl)cc(C([O-])=C(C#N)c2nc(C)cs2)cc1OCC ZINC000040089622 520294364 /nfs/dbraw/zinc/29/43/64/520294364.db2.gz NRRKMPUHYDLBRF-ZDUSSCGKSA-N -1 3 378.881 4.783 50 30 GJEAHM CCN(CC)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(CC)c3ccccc13)O2 ZINC000020648598 520740628 /nfs/dbraw/zinc/74/06/28/520740628.db2.gz XZCIVSGPKYDNDW-LPYMAVHISA-N -1 3 390.483 4.825 50 30 GJEAHM C[C@@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650769 524231017 /nfs/dbraw/zinc/23/10/17/524231017.db2.gz CSQCFVSYVANDJX-MFLNWZAWSA-N -1 3 388.467 4.722 50 30 GJEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000018103016 526270584 /nfs/dbraw/zinc/27/05/84/526270584.db2.gz FAJSYAZYXFWONL-IBGZPJMESA-N -1 3 390.826 4.518 50 30 GJEAHM O=C(Nc1ccc(/N=C/c2cc(Br)ccc2[O-])cc1)c1ccco1 ZINC000023605769 570366611 /nfs/dbraw/zinc/36/66/11/570366611.db2.gz RVWVZRQTRRSLGS-RGVLZGJSSA-N -1 3 385.217 4.751 50 30 GJEAHM COc1cc(Br)cc(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000005030450 570401151 /nfs/dbraw/zinc/40/11/51/570401151.db2.gz BMTJFFGPUNVOCI-UDWIEESQSA-N -1 3 375.266 4.514 50 30 GJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000004813254 570407614 /nfs/dbraw/zinc/40/76/14/570407614.db2.gz IBBXVTJYZBXGRO-QFIPXVFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000004813254 570407618 /nfs/dbraw/zinc/40/76/18/570407618.db2.gz IBBXVTJYZBXGRO-QFIPXVFZSA-N -1 3 399.446 4.787 50 30 GJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@H]2c2ccccc2)sc1C ZINC000006812802 570616971 /nfs/dbraw/zinc/61/69/71/570616971.db2.gz REQXVCUVTMHPRL-MRXNPFEDSA-N -1 3 396.493 4.604 50 30 GJEAHM CCSc1nnc(NN=Cc2ccccc2OCc2ccccc2Cl)[n-]1 ZINC000006488936 570997476 /nfs/dbraw/zinc/99/74/76/570997476.db2.gz OOBCMTIOAYCNEL-JAIQZWGSSA-N -1 3 387.896 4.595 50 30 GJEAHM CCSc1nnc([N-][NH+]=Cc2ccccc2OCc2ccccc2Cl)[n-]1 ZINC000006488936 570997478 /nfs/dbraw/zinc/99/74/78/570997478.db2.gz OOBCMTIOAYCNEL-JAIQZWGSSA-N -1 3 387.896 4.595 50 30 GJEAHM Cc1cc(I)c([O-])c(/C=N/c2ccc(F)c(Cl)c2)c1 ZINC000001433547 571005532 /nfs/dbraw/zinc/00/55/32/571005532.db2.gz KGRLYSOMNMTCAE-CNHKJKLMSA-N -1 3 389.595 4.848 50 30 GJEAHM CC(C)(C)[C@@H]1CCc2onc(C(=O)[N-]c3sc4c(c3C#N)CCCC4)c2C1 ZINC000002803026 209386022 /nfs/dbraw/zinc/38/60/22/209386022.db2.gz ALRWEZICRUXVCF-GFCCVEGCSA-N -1 3 383.517 4.890 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016973396 526028317 /nfs/dbraw/zinc/02/83/17/526028317.db2.gz RSKIFMNYPLQCSM-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000016973396 526028325 /nfs/dbraw/zinc/02/83/25/526028325.db2.gz RSKIFMNYPLQCSM-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccs2)sc1C ZINC000005490371 570442035 /nfs/dbraw/zinc/44/20/35/570442035.db2.gz YXJORJOODCBMSP-INIZCTEOSA-N -1 3 396.493 4.604 50 30 GJEAHM N#Cc1ccc(S(=O)(=O)[N-]c2ccc(NCc3ccccc3)c(Cl)c2)cc1 ZINC000072275408 570460606 /nfs/dbraw/zinc/46/06/06/570460606.db2.gz WOCZGCOLBSPABX-UHFFFAOYSA-N -1 3 397.887 4.625 50 30 GJEAHM Cc1ccc(-c2cc(-c3ccccc3[O-])nc(N=NCc3cccnc3)n2)cc1 ZINC000013118848 570746938 /nfs/dbraw/zinc/74/69/38/570746938.db2.gz NNFJIMALBLTKGU-MFKUBSTISA-N -1 3 381.439 4.666 50 30 GJEAHM N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000001048806 570748096 /nfs/dbraw/zinc/74/80/96/570748096.db2.gz NJMQRYZYLYGOAP-UHFFFAOYSA-N -1 3 384.844 4.805 50 30 GJEAHM CC(C)c1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000101972823 570839874 /nfs/dbraw/zinc/83/98/74/570839874.db2.gz LEOMDNLRONVSKY-NRFANRHFSA-N -1 3 399.494 4.854 50 30 GJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000004813252 204077670 /nfs/dbraw/zinc/07/76/70/204077670.db2.gz IBBXVTJYZBXGRO-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000004813252 204077672 /nfs/dbraw/zinc/07/76/72/204077672.db2.gz IBBXVTJYZBXGRO-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM N#Cc1c([N-]C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)sc2c1CCCC2 ZINC000004993676 204100860 /nfs/dbraw/zinc/10/08/60/204100860.db2.gz KYKGNQTUJKHJNB-UHFFFAOYSA-N -1 3 393.424 4.919 50 30 GJEAHM CCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Br)ccc2[O-])c1 ZINC000067341116 205246735 /nfs/dbraw/zinc/24/67/35/205246735.db2.gz WFMHCSAQSAQCNP-DJKKODMXSA-N -1 3 381.657 4.907 50 30 GJEAHM COc1cc(/C=C/C(=O)C23CC4CC(CC(C4)C2)C3)cc(Br)c1[O-] ZINC000013141397 521926811 /nfs/dbraw/zinc/92/68/11/521926811.db2.gz VRWKWPIKGCNLFB-NSCUHMNNSA-N -1 3 391.305 4.962 50 30 GJEAHM O=C1[N-]/C(=N\c2ccc(Cl)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000016977580 527043401 /nfs/dbraw/zinc/04/34/01/527043401.db2.gz MGJFLAHLODASKL-AWEZNQCLSA-N -1 3 384.810 4.821 50 30 GJEAHM CCOC(=O)c1c(C)c(C)sc1/N=C/c1cc(Br)ccc1[O-] ZINC000097050936 528124337 /nfs/dbraw/zinc/12/43/37/528124337.db2.gz FKKDYCRKSJFYTI-QGMBQPNBSA-N -1 3 382.279 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000005595853 570448291 /nfs/dbraw/zinc/44/82/91/570448291.db2.gz LMKXPOFRUVQPQN-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000005595853 570448292 /nfs/dbraw/zinc/44/82/92/570448292.db2.gz LMKXPOFRUVQPQN-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2C1 ZINC000005632482 570449447 /nfs/dbraw/zinc/44/94/47/570449447.db2.gz CIHFRZYYAQTTOF-AWEZNQCLSA-N -1 3 397.569 4.898 50 30 GJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000008970379 570545071 /nfs/dbraw/zinc/54/50/71/570545071.db2.gz NOAJTJCYYBHBOY-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000008970379 570545073 /nfs/dbraw/zinc/54/50/73/570545073.db2.gz NOAJTJCYYBHBOY-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM Cc1sc([N-]C(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)c(C#N)c1C ZINC000004700815 570853793 /nfs/dbraw/zinc/85/37/93/570853793.db2.gz FFJJLTFBWXDRBK-UHFFFAOYSA-N -1 3 387.574 4.656 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000104146220 570896169 /nfs/dbraw/zinc/89/61/69/570896169.db2.gz MPBBYVPYTWJICJ-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000104146220 570896173 /nfs/dbraw/zinc/89/61/73/570896173.db2.gz MPBBYVPYTWJICJ-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000104148963 570896656 /nfs/dbraw/zinc/89/66/56/570896656.db2.gz BJRIMHJDNIGTIM-MOBKVPTQSA-N -1 3 399.446 4.630 50 30 GJEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000104148963 570896658 /nfs/dbraw/zinc/89/66/58/570896658.db2.gz BJRIMHJDNIGTIM-MOBKVPTQSA-N -1 3 399.446 4.630 50 30 GJEAHM CCOc1cc(/C=N/[O-])cc(Br)c1OCc1ccc(Cl)cc1 ZINC000015987995 570910720 /nfs/dbraw/zinc/91/07/20/570910720.db2.gz KDTYLDXGROQMAF-DJKKODMXSA-N -1 3 384.657 4.888 50 30 GJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Cl)cc1 ZINC000018195673 570951055 /nfs/dbraw/zinc/95/10/55/570951055.db2.gz RWYPYRQGQKLPBE-GOSISDBHSA-N -1 3 391.858 4.796 50 30 GJEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1 ZINC000001209371 209314481 /nfs/dbraw/zinc/31/44/81/209314481.db2.gz MHYLMWBICVGCNM-INIZCTEOSA-N -1 3 395.764 4.848 50 30 GJEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Cl)cc1 ZINC000001209371 209314482 /nfs/dbraw/zinc/31/44/82/209314482.db2.gz MHYLMWBICVGCNM-INIZCTEOSA-N -1 3 395.764 4.848 50 30 GJEAHM CCN(CC)c1ccc(/C=N/c2ccc(I)cc2)c([O-])c1 ZINC000000668184 209256465 /nfs/dbraw/zinc/25/64/65/209256465.db2.gz DFOQQPLACFZKCF-XDHOZWIPSA-N -1 3 394.256 4.594 50 30 GJEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005448729 204133479 /nfs/dbraw/zinc/13/34/79/204133479.db2.gz ZPWDWLZETJNNNW-LJQANCHMSA-N -1 3 390.826 4.518 50 30 GJEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102401926 519840133 /nfs/dbraw/zinc/84/01/33/519840133.db2.gz DRRHHJHIWKVGRO-MOBKVPTQSA-N -1 3 398.462 4.831 50 30 GJEAHM CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000102401926 519840134 /nfs/dbraw/zinc/84/01/34/519840134.db2.gz DRRHHJHIWKVGRO-MOBKVPTQSA-N -1 3 398.462 4.831 50 30 GJEAHM CCCOc1c(Cl)cc(C([O-])=C(C#N)c2nc(C)cs2)cc1OCC ZINC000040089621 520294574 /nfs/dbraw/zinc/29/45/74/520294574.db2.gz NRRKMPUHYDLBRF-CYBMUJFWSA-N -1 3 378.881 4.783 50 30 GJEAHM COc1cc(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)ccc1[O-] ZINC000008322743 522050090 /nfs/dbraw/zinc/05/00/90/522050090.db2.gz FFLCVOPPAAYEQN-CSKARUKUSA-N -1 3 386.810 4.584 50 30 GJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102929851 524919617 /nfs/dbraw/zinc/91/96/17/524919617.db2.gz XEWUNVDWGPTYJQ-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000102929851 524919624 /nfs/dbraw/zinc/91/96/24/524919624.db2.gz XEWUNVDWGPTYJQ-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016973402 526028213 /nfs/dbraw/zinc/02/82/13/526028213.db2.gz RSKIFMNYPLQCSM-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000016973402 526028224 /nfs/dbraw/zinc/02/82/24/526028224.db2.gz RSKIFMNYPLQCSM-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000019923506 526028558 /nfs/dbraw/zinc/02/85/58/526028558.db2.gz MSXYMYLRLGJYNF-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@@H]2c2cccc(F)c2)cc1 ZINC000019923506 526028561 /nfs/dbraw/zinc/02/85/61/526028561.db2.gz MSXYMYLRLGJYNF-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000018100213 526030484 /nfs/dbraw/zinc/03/04/84/526030484.db2.gz CYDNAKKHRFUERC-GOSISDBHSA-N -1 3 390.464 4.543 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1ccc(Cl)cc1Cl ZINC000012347735 570365958 /nfs/dbraw/zinc/36/59/58/570365958.db2.gz IYVGOIPZPWLNMZ-ZDUSSCGKSA-N -1 3 378.259 4.623 50 30 GJEAHM COc1cc(Br)cc(/C=N/c2ccccc2N2CCCCC2)c1[O-] ZINC000004710977 570396635 /nfs/dbraw/zinc/39/66/35/570396635.db2.gz QGPKAVOHMNGBFP-FYJGNVAPSA-N -1 3 389.293 4.904 50 30 GJEAHM COC(=O)c1c(N=Cc2cc(Br)ccc2[O-])sc2c1CCCC2 ZINC000252463057 570473983 /nfs/dbraw/zinc/47/39/83/570473983.db2.gz YNRAOSRCZAIVIT-UHFFFAOYSA-N -1 3 394.290 4.632 50 30 GJEAHM O=C1[N-]/C(=N/N=C(\Cc2ccccc2)c2ccccc2)S[C@H]1c1ccccc1 ZINC000033247037 570857561 /nfs/dbraw/zinc/85/75/61/570857561.db2.gz WZBSNTFNJNRRLN-VQLSHFFXSA-N -1 3 385.492 4.594 50 30 GJEAHM CCCCOC(=O)c1ccc(/N=C\c2cc(Br)ccc2[O-])cc1 ZINC000044835835 570978773 /nfs/dbraw/zinc/97/87/73/570978773.db2.gz MAHJYTPCAWRLSP-NDENLUEZSA-N -1 3 376.250 4.862 50 30 GJEAHM CCOc1cc(C=NNc2nc3ccccc3s2)cc(Br)c1[O-] ZINC000252592353 571001028 /nfs/dbraw/zinc/00/10/28/571001028.db2.gz BEUQMERLTOMYPO-UHFFFAOYSA-N -1 3 392.278 4.609 50 30 GJEAHM CCOc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Br)c1[O-] ZINC000252592353 571001029 /nfs/dbraw/zinc/00/10/29/571001029.db2.gz BEUQMERLTOMYPO-UHFFFAOYSA-N -1 3 392.278 4.609 50 30 GJEAHM CCOc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000252608842 571008962 /nfs/dbraw/zinc/00/89/62/571008962.db2.gz HNWKFGBQGSIYTL-SKCGTWTRSA-N -1 3 388.876 4.678 50 30 GJEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)CC1 ZINC000013735530 521022571 /nfs/dbraw/zinc/02/25/71/521022571.db2.gz AECJGBKHFURGOP-XKZIYDEJSA-N -1 3 389.451 4.987 50 30 biogenic GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000102801980 524531704 /nfs/dbraw/zinc/53/17/04/524531704.db2.gz ZFMLLOQIIQSNPX-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)c1 ZINC000102801980 524531710 /nfs/dbraw/zinc/53/17/10/524531710.db2.gz ZFMLLOQIIQSNPX-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102529115 524919172 /nfs/dbraw/zinc/91/91/72/524919172.db2.gz YLIAEYFHSTYAFL-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102529115 524919184 /nfs/dbraw/zinc/91/91/84/524919184.db2.gz YLIAEYFHSTYAFL-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102604087 526956565 /nfs/dbraw/zinc/95/65/65/526956565.db2.gz HIRCYUDYNXKCEM-YDJIHCHBSA-N -1 3 389.838 4.966 50 30 GJEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3ccccc3)sc2C1 ZINC000005632470 570449382 /nfs/dbraw/zinc/44/93/82/570449382.db2.gz CIHFRZYYAQTTOF-CQSZACIVSA-N -1 3 397.569 4.898 50 30 GJEAHM C=CCc1cccc([C@@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1[O-] ZINC000005393555 570584346 /nfs/dbraw/zinc/58/43/46/570584346.db2.gz JVRDWXLQMXCXCF-LJQANCHMSA-N -1 3 392.484 4.588 50 30 GJEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2C1 ZINC000000993969 570742100 /nfs/dbraw/zinc/74/21/00/570742100.db2.gz LLKFVWKTKQYFLL-VIFPVBQESA-N -1 3 375.837 4.558 50 30 GJEAHM O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cl)ccc2[O-])c(C(F)(F)F)c1 ZINC000004688187 570834388 /nfs/dbraw/zinc/83/43/88/570834388.db2.gz LPJWLWJWKNNECG-ZVBGSRNCSA-N -1 3 387.745 4.504 50 30 GJEAHM CCOc1cc(/C=N/[O-])cc(Cl)c1OCc1ccc(Br)cc1 ZINC000016688412 570930771 /nfs/dbraw/zinc/93/07/71/570930771.db2.gz JKMIDPRBXMDAQM-DJKKODMXSA-N -1 3 384.657 4.888 50 30 GJEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000000849070 209271897 /nfs/dbraw/zinc/27/18/97/209271897.db2.gz UMKWOXSCTDXNSH-LJQANCHMSA-N -1 3 392.480 4.909 50 30 GJEAHM CCCCCCCCOC(=O)c1nnsc1[N-]C(=O)Nc1ccccc1 ZINC000101392494 520041382 /nfs/dbraw/zinc/04/13/82/520041382.db2.gz XJABFIDGTKNYDV-UHFFFAOYSA-N -1 3 376.482 4.699 50 30 GJEAHM CCOC(=O)[C@@H](Cc1ccccc1)C(C)N=Nc1nc2ccccc2[n-]c1=S ZINC000005002585 521067521 /nfs/dbraw/zinc/06/75/21/521067521.db2.gz PJKVVNANRYYHGX-SGMWPGOQSA-N -1 3 394.500 4.502 50 30 GJEAHM CCc1nnc([N-]C(=O)c2sc(COc3ccc(C)c(C)c3)nc2C)s1 ZINC000021789230 522722053 /nfs/dbraw/zinc/72/20/53/522722053.db2.gz JQHULVMIIJCEGV-UHFFFAOYSA-N -1 3 388.518 4.698 50 30 GJEAHM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c2ccccc21 ZINC000028182847 523307186 /nfs/dbraw/zinc/30/71/86/523307186.db2.gz VAJAEOOFQGHUQN-XKZIYDEJSA-N -1 3 388.467 4.579 50 30 GJEAHM COc1ccccc1/C=C/C=C1\Oc2c(ccc([O-])c2CN2CCCCC2)C1=O ZINC000020518910 524316434 /nfs/dbraw/zinc/31/64/34/524316434.db2.gz RZHAGHCGZZAUND-TUVYINGVSA-N -1 3 391.467 4.559 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000102800965 524532081 /nfs/dbraw/zinc/53/20/81/524532081.db2.gz MIRYHCSYBZJOSJ-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000102800965 524532089 /nfs/dbraw/zinc/53/20/89/524532089.db2.gz MIRYHCSYBZJOSJ-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM [O-]c1c(Br)cc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000071759938 526323914 /nfs/dbraw/zinc/32/39/14/526323914.db2.gz BOVJGEWEZDCKSC-IDUWFGFVSA-N -1 3 382.670 4.864 50 30 GJEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000101152705 570342666 /nfs/dbraw/zinc/34/26/66/570342666.db2.gz VFLDLJYWTYHGHT-DDITZMBXSA-N -1 3 395.764 4.848 50 30 GJEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000101152705 570342669 /nfs/dbraw/zinc/34/26/69/570342669.db2.gz VFLDLJYWTYHGHT-DDITZMBXSA-N -1 3 395.764 4.848 50 30 GJEAHM CCN(CC)c1ccc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c([O-])c1 ZINC000100324591 570352402 /nfs/dbraw/zinc/35/24/02/570352402.db2.gz URAKQROFWQKFAL-YDZHTSKRSA-N -1 3 380.517 4.620 50 30 GJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1 ZINC000005446405 570439861 /nfs/dbraw/zinc/43/98/61/570439861.db2.gz SXXBQRBZYAQCSJ-QFIPXVFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)cc1 ZINC000005446405 570439865 /nfs/dbraw/zinc/43/98/65/570439865.db2.gz SXXBQRBZYAQCSJ-QFIPXVFZSA-N -1 3 399.446 4.787 50 30 GJEAHM [O-]c1ccc2ccccc2c1/C=N/n1cnnc1SCc1ccc(Cl)cc1 ZINC000001917931 570448477 /nfs/dbraw/zinc/44/84/77/570448477.db2.gz GAFCYYUDLJYQAX-FOKLQQMPSA-N -1 3 394.887 4.965 50 30 GJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3cccs3)[C@@H]2c2ccccc2)sc1C ZINC000006812805 570617001 /nfs/dbraw/zinc/61/70/01/570617001.db2.gz REQXVCUVTMHPRL-INIZCTEOSA-N -1 3 396.493 4.604 50 30 GJEAHM O=c1[n-][nH]c2c1[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196460 570808607 /nfs/dbraw/zinc/80/86/07/570808607.db2.gz SBTAECIZUIYRQZ-QFYYESIMSA-N -1 3 397.887 4.788 50 30 GJEAHM O=c1[nH][n-]c2c1[C@@H](c1ccccc1Cl)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196460 570808608 /nfs/dbraw/zinc/80/86/08/570808608.db2.gz SBTAECIZUIYRQZ-QFYYESIMSA-N -1 3 397.887 4.788 50 30 GJEAHM CC[C@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018199804 210217215 /nfs/dbraw/zinc/21/72/15/210217215.db2.gz BGWRWLRZVZCMNS-DZGCQCFKSA-N -1 3 391.496 4.547 50 30 GJEAHM CCCOc1ccc(C(=O)/C=C/c2cc(Br)c([O-])c(OC)c2)cc1 ZINC000013140768 520325652 /nfs/dbraw/zinc/32/56/52/520325652.db2.gz PBFHBMOVIDDJNJ-RUDMXATFSA-N -1 3 391.261 4.848 50 30 GJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc(C)c1 ZINC000009331737 524745808 /nfs/dbraw/zinc/74/58/08/524745808.db2.gz XGYUZOJFTRLYJJ-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1cccc(C)c1 ZINC000009331737 524745814 /nfs/dbraw/zinc/74/58/14/524745814.db2.gz XGYUZOJFTRLYJJ-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000104085518 525787505 /nfs/dbraw/zinc/78/75/05/525787505.db2.gz FDOGSICYWHIDGH-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(F)cc2)cc1 ZINC000104085518 525787517 /nfs/dbraw/zinc/78/75/17/525787517.db2.gz FDOGSICYWHIDGH-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM N#Cc1c2c(sc1[N-]C(=S)NC(=O)CC13CC4CC(CC(C4)C1)C3)CCC2 ZINC000005065280 570409436 /nfs/dbraw/zinc/40/94/36/570409436.db2.gz ISJKWZFKMWXQBX-UHFFFAOYSA-N -1 3 399.585 4.528 50 30 GJEAHM C=CCOc1ccc(-c2nonc2[N-]C(=O)c2oc3ccc(F)cc3c2C)cc1 ZINC000012390944 570643416 /nfs/dbraw/zinc/64/34/16/570643416.db2.gz SIVDGIRDPFQAQG-UHFFFAOYSA-N -1 3 393.374 4.747 50 30 GJEAHM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1sc2c(c1C#N)CCC2 ZINC000000879622 570693067 /nfs/dbraw/zinc/69/30/67/570693067.db2.gz PPPHOQFSIXVYRL-UHFFFAOYSA-N -1 3 383.860 4.978 50 30 aggregator GJEAHM CCCCOc1ccc(C(=O)NC(=S)[N-]c2sc(C)c(C)c2C#N)cc1 ZINC000004554540 570881092 /nfs/dbraw/zinc/88/10/92/570881092.db2.gz AQRMGAPSRFSLFM-UHFFFAOYSA-N -1 3 387.530 4.542 50 30 GJEAHM CC(C)(C)c1ccc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCC3)cc1 ZINC000004135009 570962335 /nfs/dbraw/zinc/96/23/35/570962335.db2.gz URWFKRFFJDBSML-UHFFFAOYSA-N -1 3 383.542 4.533 50 30 GJEAHM CCc1c(C)sc([N-]C(=S)NC(=O)c2ccc(Cl)cc2Cl)c1C#N ZINC000001438001 571002607 /nfs/dbraw/zinc/00/26/07/571002607.db2.gz WTRWKHSRWGRCHZ-UHFFFAOYSA-N -1 3 398.340 4.924 50 30 GJEAHM COc1cc(/C=C2/CSc3ccccc3C2=O)cc(Br)c1[O-] ZINC000096792534 533471548 /nfs/dbraw/zinc/47/15/48/533471548.db2.gz RLOJIHJAUSJTGR-WDZFZDKYSA-N -1 3 377.259 4.535 50 30 GJEAHM COc1cc(/C=C\C(=O)c2ccc(OC(F)F)cc2)cc(Br)c1[O-] ZINC000034761646 521981181 /nfs/dbraw/zinc/98/11/81/521981181.db2.gz QGCOIHQZUHULEK-UQCOIBPSSA-N -1 3 399.187 4.661 50 30 GJEAHM COc1cc(/C=C\C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1[O-] ZINC000096134142 521981285 /nfs/dbraw/zinc/98/12/85/521981285.db2.gz CJTVBJGAXUFSLJ-KTKRTIGZSA-N -1 3 382.847 4.753 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102801035 524531151 /nfs/dbraw/zinc/53/11/51/524531151.db2.gz WVUMMXVPFRBGTG-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)c1 ZINC000102801035 524531162 /nfs/dbraw/zinc/53/11/62/524531162.db2.gz WVUMMXVPFRBGTG-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM COc1ccccc1[C@@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc(C)c1 ZINC000102800853 524743685 /nfs/dbraw/zinc/74/36/85/524743685.db2.gz PTAFJOQBGWNJLP-HOGKFDNTSA-N -1 3 399.446 4.630 50 30 GJEAHM COc1ccccc1[C@@H]1C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1cccc(C)c1 ZINC000102800853 524743694 /nfs/dbraw/zinc/74/36/94/524743694.db2.gz PTAFJOQBGWNJLP-HOGKFDNTSA-N -1 3 399.446 4.630 50 30 GJEAHM CN(CCO)c1ccc(C(F)(F)F)cc1/N=C/c1c([O-])ccc2ccccc21 ZINC000000709835 570219309 /nfs/dbraw/zinc/21/93/09/570219309.db2.gz OQOBTCYQSSSBMI-DHRITJCHSA-N -1 3 388.389 4.743 50 30 GJEAHM CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Cl)c1[O-] ZINC000001156273 570250218 /nfs/dbraw/zinc/25/02/18/570250218.db2.gz NIRPKVHYMIIALH-UHFFFAOYSA-N -1 3 388.847 4.572 50 30 GJEAHM CCCCc1nnc([N-]C(=O)c2sc(-n3cccc3)nc2CCC)s1 ZINC000049547245 570269396 /nfs/dbraw/zinc/26/93/96/570269396.db2.gz PKDLERFVFMGTES-UHFFFAOYSA-N -1 3 375.523 4.717 50 30 GJEAHM [O-]c1c(Br)cc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000004610999 570387395 /nfs/dbraw/zinc/38/73/95/570387395.db2.gz BOVJGEWEZDCKSC-REZTVBANSA-N -1 3 382.670 4.864 50 30 GJEAHM C=CCc1cccc(C=NN2C(=S)N=NC2c2ccc(C(C)(C)C)cc2)c1[O-] ZINC000239030579 570428035 /nfs/dbraw/zinc/42/80/35/570428035.db2.gz CCAYAAZFLHHLOL-UHFFFAOYSA-N -1 3 392.528 4.848 50 30 GJEAHM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005448747 570440228 /nfs/dbraw/zinc/44/02/28/570440228.db2.gz RMPWKVCFNIWOOB-IBGZPJMESA-N -1 3 390.826 4.518 50 30 GJEAHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000647623 209255636 /nfs/dbraw/zinc/25/56/36/209255636.db2.gz WBMFCSWUYHUKII-LBPRGKRZSA-N -1 3 377.469 4.960 50 30 GJEAHM COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Cl)c1[O-] ZINC000004696372 204065517 /nfs/dbraw/zinc/06/55/17/204065517.db2.gz UMKIEDSVCBEMKO-SXGWCWSVSA-N -1 3 388.876 4.563 50 30 GJEAHM C=C(C)C(=O)Nc1ccc2nc(-c3cc(NC(=O)C(=C)C)ccc3[O-])sc2c1 ZINC000000711511 209167317 /nfs/dbraw/zinc/16/73/17/209167317.db2.gz ONJSRTQPNKTAPW-UHFFFAOYSA-N -1 3 393.468 4.698 50 30 GJEAHM O=C1C(=O)N(c2ccc(Cl)cn2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000027025680 206009043 /nfs/dbraw/zinc/00/90/43/206009043.db2.gz QKJMXNHRZOOVHY-IBGZPJMESA-N -1 3 390.826 4.518 50 30 GJEAHM CCCCCCCCCS(=O)(=O)[N-]/N=C/c1cc2ccccc2nc1Cl ZINC000002186517 520028779 /nfs/dbraw/zinc/02/87/79/520028779.db2.gz LBFBGJUFNNTULW-RCCKNPSSSA-N -1 3 395.956 4.892 50 30 GJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102511276 521035210 /nfs/dbraw/zinc/03/52/10/521035210.db2.gz YJPHBALNFNVMCL-MOBKVPTQSA-N -1 3 399.446 4.712 50 30 GJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000102511276 521035214 /nfs/dbraw/zinc/03/52/14/521035214.db2.gz YJPHBALNFNVMCL-MOBKVPTQSA-N -1 3 399.446 4.712 50 30 GJEAHM COc1cc(C(=O)/C=C\c2c(C)nn(-c3ccc(F)cc3)c2Cl)ccc1[O-] ZINC000096400373 522052999 /nfs/dbraw/zinc/05/29/99/522052999.db2.gz FFLCVOPPAAYEQN-NTMALXAHSA-N -1 3 386.810 4.584 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2cccc(F)c2)cc1 ZINC000019923508 526027943 /nfs/dbraw/zinc/02/79/43/526027943.db2.gz MSXYMYLRLGJYNF-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM 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379.456 4.519 50 30 GJEAHM CC(C)(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000005013324 570395804 /nfs/dbraw/zinc/39/58/04/570395804.db2.gz NIZLSOQLPISIMB-NSHDSACASA-N -1 3 377.579 4.630 50 30 GJEAHM COc1ccc([C@H]2C(=C([O-])c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000008970378 570545065 /nfs/dbraw/zinc/54/50/65/570545065.db2.gz NOAJTJCYYBHBOY-QFIPXVFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000008970378 570545068 /nfs/dbraw/zinc/54/50/68/570545068.db2.gz NOAJTJCYYBHBOY-QFIPXVFZSA-N -1 3 399.446 4.787 50 30 GJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000005446338 570595025 /nfs/dbraw/zinc/59/50/25/570595025.db2.gz FIFYUSWNUKNFDD-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(F)cc2)cc1 ZINC000005446338 570595029 /nfs/dbraw/zinc/59/50/29/570595029.db2.gz FIFYUSWNUKNFDD-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C(CC)CC)cc1 ZINC000005844409 570796601 /nfs/dbraw/zinc/79/66/01/570796601.db2.gz UBBVOVYTYLSYTE-SFHVURJKSA-N -1 3 387.505 4.527 50 30 GJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005691027 570812766 /nfs/dbraw/zinc/81/27/66/570812766.db2.gz QQLGWUKQPDGPCP-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000005691027 570812768 /nfs/dbraw/zinc/81/27/68/570812768.db2.gz QQLGWUKQPDGPCP-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM CC(C)c1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc1 ZINC000101972826 570839989 /nfs/dbraw/zinc/83/99/89/570839989.db2.gz LEOMDNLRONVSKY-OAQYLSRUSA-N -1 3 399.494 4.854 50 30 GJEAHM O=C1c2ccc([O-])c(CN3CCCCCC3)c2O/C1=C\c1c[nH]c2ccccc12 ZINC000002325006 209228372 /nfs/dbraw/zinc/22/83/72/209228372.db2.gz IARYZBOIUVHJGF-XKZIYDEJSA-N -1 3 388.467 4.866 50 30 in-vitro GJEAHM C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3C(CC)CC)cc1 ZINC000005844418 209142949 /nfs/dbraw/zinc/14/29/49/209142949.db2.gz UBBVOVYTYLSYTE-GOSISDBHSA-N -1 3 387.505 4.527 50 30 GJEAHM CC1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)CC1 ZINC000020646383 521023666 /nfs/dbraw/zinc/02/36/66/521023666.db2.gz NWFINDBGMSEMCY-UUYOSTAYSA-N -1 3 388.467 4.722 50 30 GJEAHM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC[C@H]2C)C1=O ZINC000020649348 521448041 /nfs/dbraw/zinc/44/80/41/521448041.db2.gz FNCSVANLNYWTRD-LRSOKBAUSA-N -1 3 393.483 4.782 50 30 GJEAHM COc1cc(Br)ccc1/N=C/c1cc(Br)ccc1[O-] ZINC000102423445 522028888 /nfs/dbraw/zinc/02/88/88/522028888.db2.gz QGKRJBSYITYHGT-CAOOACKPSA-N -1 3 385.055 4.676 50 30 GJEAHM Cc1cc([O-])c(CN2CCCC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020648388 525317059 /nfs/dbraw/zinc/31/70/59/525317059.db2.gz SQQOTSFFQGFQNR-NDENLUEZSA-N -1 3 375.424 4.659 50 30 biogenic GJEAHM C[C@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646514 526251394 /nfs/dbraw/zinc/25/13/94/526251394.db2.gz FYZNPPNUOODOIU-QZDMBBGESA-N -1 3 388.467 4.864 50 30 GJEAHM O=C1[N-]/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccccc1Cl ZINC000013582652 527043954 /nfs/dbraw/zinc/04/39/54/527043954.db2.gz MACOJAMHJFIDRF-AWEZNQCLSA-N -1 3 395.709 4.564 50 30 GJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000006294496 570364377 /nfs/dbraw/zinc/36/43/77/570364377.db2.gz ILURQYJOMAKTOE-JOCHJYFZSA-N -1 3 399.446 4.868 50 30 GJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000006294496 570364381 /nfs/dbraw/zinc/36/43/81/570364381.db2.gz ILURQYJOMAKTOE-JOCHJYFZSA-N -1 3 399.446 4.868 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1 ZINC000012347772 570365846 /nfs/dbraw/zinc/36/58/46/570365846.db2.gz LUPBKCVPBVUICE-IBGZPJMESA-N -1 3 385.467 4.983 50 30 GJEAHM N#Cc1cccc(S(=O)(=O)[N-]c2ccc(NCc3ccccc3)c(Cl)c2)c1 ZINC000072275407 570460502 /nfs/dbraw/zinc/46/05/02/570460502.db2.gz RQJYKISYZWJWQS-UHFFFAOYSA-N -1 3 397.887 4.625 50 30 GJEAHM C[C@H]1CCc2sc([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])c(C#N)c2C1 ZINC000004072658 570929753 /nfs/dbraw/zinc/92/97/53/570929753.db2.gz PEYCYNNPYGPVFD-VIFPVBQESA-N -1 3 375.837 4.558 50 30 GJEAHM CCN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])SC1=Nc1ccc(OC)cc1 ZINC000252603608 571006651 /nfs/dbraw/zinc/00/66/51/571006651.db2.gz FSMIYYKWAHGNHG-RZZJTRJGSA-N -1 3 388.876 4.678 50 30 GJEAHM C=C(C)COc1ccc(-c2onc(C)c2-c2ccc(OC)c(OC)c2)c([O-])c1 ZINC000006755178 209233087 /nfs/dbraw/zinc/23/30/87/209233087.db2.gz RKHJHOWUUPRDTL-UHFFFAOYSA-N -1 3 381.428 4.995 50 30 GJEAHM COc1ccc(C2=NN([C@@H](C#N)c3ccccc3[O-])[C@H](c3ccccc3)C2)cc1 ZINC000004178203 204031507 /nfs/dbraw/zinc/03/15/07/204031507.db2.gz BCIUBXDTQNXTMB-GOTSBHOMSA-N -1 3 383.451 4.817 50 30 GJEAHM COc1cc(/C=C2/C(=O)c3ccccc3O[C@@H]2c2ccccc2)cc(OC)c1[O-] ZINC000007744767 204249042 /nfs/dbraw/zinc/24/90/42/204249042.db2.gz DXRWKXRUYSYECY-IDJAJCJQSA-N -1 3 388.419 4.809 50 30 GJEAHM C=CCNc1nc2c3sc4nc(C(F)(F)F)cc(C)c4c3[n-]c(=O)c2s1 ZINC000020607329 518964247 /nfs/dbraw/zinc/96/42/47/518964247.db2.gz METDAIGCXDYQQE-UHFFFAOYSA-N -1 3 396.419 4.673 50 30 GJEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000102401924 519839243 /nfs/dbraw/zinc/83/92/43/519839243.db2.gz DRRHHJHIWKVGRO-HOGKFDNTSA-N -1 3 398.462 4.831 50 30 GJEAHM CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000102401924 519839244 /nfs/dbraw/zinc/83/92/44/519839244.db2.gz DRRHHJHIWKVGRO-HOGKFDNTSA-N -1 3 398.462 4.831 50 30 GJEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646957 520416990 /nfs/dbraw/zinc/41/69/90/520416990.db2.gz MEZKOXOGDHXLFS-MTJSOVHGSA-N -1 3 376.456 4.722 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102875153 525945364 /nfs/dbraw/zinc/94/53/64/525945364.db2.gz YOWJTLIKVKVCEU-HOGKFDNTSA-N -1 3 383.447 4.930 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 ZINC000102875153 525945371 /nfs/dbraw/zinc/94/53/71/525945371.db2.gz YOWJTLIKVKVCEU-HOGKFDNTSA-N -1 3 383.447 4.930 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Cl)c2)o1 ZINC000000702754 570218689 /nfs/dbraw/zinc/21/86/89/570218689.db2.gz VIVXHCAMNMMZOQ-GOSISDBHSA-N -1 3 397.814 4.613 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1 ZINC000012347761 570365832 /nfs/dbraw/zinc/36/58/32/570365832.db2.gz LUPBKCVPBVUICE-LJQANCHMSA-N -1 3 385.467 4.983 50 30 GJEAHM O=c1c2c(-c3ccccc3)csc2ncn1/N=C/c1c([O-])ccc2ccccc21 ZINC000001957446 570451616 /nfs/dbraw/zinc/45/16/16/570451616.db2.gz FBAUVCYKXRFVLX-BRJLIKDPSA-N -1 3 397.459 4.866 50 30 GJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005800766 570535453 /nfs/dbraw/zinc/53/54/53/570535453.db2.gz GLOMHYPUKJAOIB-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000005800766 570535455 /nfs/dbraw/zinc/53/54/55/570535455.db2.gz GLOMHYPUKJAOIB-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM C[C@H]1CCc2c(C#N)c([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2C1 ZINC000000997360 570742493 /nfs/dbraw/zinc/74/24/93/570742493.db2.gz GBFFXYOBNNGLEE-VIFPVBQESA-N -1 3 375.837 4.558 50 30 GJEAHM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)S/C1=N\c1ccccc1 ZINC000004680292 570826433 /nfs/dbraw/zinc/82/64/33/570826433.db2.gz HIYICTPYTGWRDC-BRQLWOPXSA-N -1 3 388.876 4.678 50 30 GJEAHM CCOC(=O)NC([N-]c1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F ZINC000001644563 209335232 /nfs/dbraw/zinc/33/52/32/209335232.db2.gz ZJHPSFQNAOXSMX-UHFFFAOYSA-N -1 3 398.225 4.684 50 30 GJEAHM Cc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccccc1F ZINC000005595877 204142085 /nfs/dbraw/zinc/14/20/85/204142085.db2.gz CYBQXAYIQBWUJU-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccccc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1F ZINC000005595877 204142088 /nfs/dbraw/zinc/14/20/88/204142088.db2.gz CYBQXAYIQBWUJU-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM CCCCCCCCc1c([O-])nc(SCC[NH+](CCC)CCC)[n-]c1=O ZINC000098044712 520049065 /nfs/dbraw/zinc/04/90/65/520049065.db2.gz QCQWEUWULMZSPF-UHFFFAOYSA-N -1 3 383.602 4.593 50 30 GJEAHM CCOC(=O)[C@H](Cc1ccccc1)C(C)N=Nc1nc2ccccc2[n-]c1=S ZINC000005002586 521253768 /nfs/dbraw/zinc/25/37/68/521253768.db2.gz PJKVVNANRYYHGX-DNPFKWNUSA-N -1 3 394.500 4.502 50 30 GJEAHM C[C@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646614 524091588 /nfs/dbraw/zinc/09/15/88/524091588.db2.gz AKGDYBVHNXMFTN-QZDMBBGESA-N -1 3 389.451 4.987 50 30 biogenic GJEAHM C[C@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2c[nH]c4ccccc24)O3)C1 ZINC000020650772 524093285 /nfs/dbraw/zinc/09/32/85/524093285.db2.gz CSQCFVSYVANDJX-PWKYRQDESA-N -1 3 388.467 4.722 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000102800964 524531322 /nfs/dbraw/zinc/53/13/22/524531322.db2.gz MIRYHCSYBZJOSJ-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2cccc(F)c2)c1 ZINC000102800964 524531327 /nfs/dbraw/zinc/53/13/27/524531327.db2.gz MIRYHCSYBZJOSJ-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM O=C1[N-]/C(=N/N=C(/Cc2ccccc2)c2ccccc2)S[C@@H]1c1ccccc1 ZINC000005646985 527040968 /nfs/dbraw/zinc/04/09/68/527040968.db2.gz WZBSNTFNJNRRLN-VUSVCRIZSA-N -1 3 385.492 4.594 50 30 GJEAHM [O-]c1ccc(Br)cc1/C=N/c1c(-c2ccco2)nc2ccccn21 ZINC000000704766 570218940 /nfs/dbraw/zinc/21/89/40/570218940.db2.gz BWZDWPREJIFTQN-RGVLZGJSSA-N -1 3 382.217 4.813 50 30 GJEAHM C/C(=N\NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(Cl)ccc1[O-] ZINC000001048539 203877154 /nfs/dbraw/zinc/87/71/54/203877154.db2.gz MIFRQPHKVUWWQR-LSFURLLWSA-N -1 3 387.814 4.775 50 30 GJEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000004870608 204084333 /nfs/dbraw/zinc/08/43/33/204084333.db2.gz KUFRNMIQWRNROJ-QFIPXVFZSA-N -1 3 397.430 4.672 50 30 GJEAHM CC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000004870608 204084339 /nfs/dbraw/zinc/08/43/39/204084339.db2.gz KUFRNMIQWRNROJ-QFIPXVFZSA-N -1 3 397.430 4.672 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(O)cc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005446320 204131948 /nfs/dbraw/zinc/13/19/48/204131948.db2.gz JPVNMPVRKZTFAL-QFIPXVFZSA-N -1 3 399.446 4.792 50 30 GJEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005448744 204132915 /nfs/dbraw/zinc/13/29/15/204132915.db2.gz ZPWDWLZETJNNNW-IBGZPJMESA-N -1 3 390.826 4.518 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@H]2c1cccs1 ZINC000100153005 520267661 /nfs/dbraw/zinc/26/76/61/520267661.db2.gz AXBQBMFIYICWMU-SFHVURJKSA-N -1 3 391.496 4.840 50 30 GJEAHM CCOc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)cc(Cl)c1[O-] ZINC000033291580 520632800 /nfs/dbraw/zinc/63/28/00/520632800.db2.gz NBXHOAGEDTWXRW-YBEGLDIGSA-N -1 3 388.876 4.644 50 30 GJEAHM CCCCOC(=O)c1ccc(/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000100037632 520719700 /nfs/dbraw/zinc/71/97/00/520719700.db2.gz MAHJYTPCAWRLSP-UDWIEESQSA-N -1 3 376.250 4.862 50 30 GJEAHM CCSc1nnc(NN=Cc2ccccc2OCc2ccccc2Cl)[n-]1 ZINC000008325745 521794685 /nfs/dbraw/zinc/79/46/85/521794685.db2.gz OOBCMTIOAYCNEL-RGVLZGJSSA-N -1 3 387.896 4.595 50 30 GJEAHM CCSc1nnc([N-][NH+]=Cc2ccccc2OCc2ccccc2Cl)[n-]1 ZINC000008325745 521794698 /nfs/dbraw/zinc/79/46/98/521794698.db2.gz OOBCMTIOAYCNEL-RGVLZGJSSA-N -1 3 387.896 4.595 50 30 GJEAHM O=C1c2ccc([O-])c(CN3CCCCC3)c2O/C1=C\c1cc2ccccc2o1 ZINC000009531829 527122252 /nfs/dbraw/zinc/12/22/52/527122252.db2.gz WXARJPLMINWLKJ-BKUYFWCQSA-N -1 3 375.424 4.741 50 30 biogenic GJEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000001209379 570258184 /nfs/dbraw/zinc/25/81/84/570258184.db2.gz MHYLMWBICVGCNM-MRXNPFEDSA-N -1 3 395.764 4.848 50 30 GJEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000001209379 570258187 /nfs/dbraw/zinc/25/81/87/570258187.db2.gz MHYLMWBICVGCNM-MRXNPFEDSA-N -1 3 395.764 4.848 50 30 GJEAHM CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c([O-])c(OC)c3)S2)cc1 ZINC000005877502 570459641 /nfs/dbraw/zinc/45/96/41/570459641.db2.gz FEPBVFMNRLGRDR-MHWRWJLKSA-N -1 3 388.876 4.508 50 30 GJEAHM O=c1oc2ccc3ccccc3c2cc1-c1nn(-c2ccccc2)cc1/C=N/[O-] ZINC000001178650 212225874 /nfs/dbraw/zinc/22/58/74/212225874.db2.gz ASLBRCPKQWLVCV-ZMOGYAJESA-N -1 3 381.391 4.607 50 30 GJEAHM COc1ccc([C@@H]2C(=C([O-])C(C)(C)C)C(=O)C(=O)N2c2ccc(C)cc2)cc1 ZINC000001013754 212206509 /nfs/dbraw/zinc/20/65/09/212206509.db2.gz DSZOJVDSGSFRCO-LJQANCHMSA-N -1 3 379.456 4.519 50 30 GJEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1c(Cl)cccc1Cl ZINC000002196051 206292049 /nfs/dbraw/zinc/29/20/49/206292049.db2.gz AASPCRGBKBRQON-ZDLGFXPLSA-N -1 3 390.266 4.911 50 30 GJEAHM COc1cc(/C=C2\CSc3ccccc3C2=O)cc(Br)c1[O-] ZINC000012948797 221250267 /nfs/dbraw/zinc/25/02/67/221250267.db2.gz RLOJIHJAUSJTGR-IZZDOVSWSA-N -1 3 377.259 4.535 50 30 GJEAHM CCCCCCCCCS(=O)(=O)N/N=C/c1c([O-])ccc2ccccc21 ZINC000003077514 520029128 /nfs/dbraw/zinc/02/91/28/520029128.db2.gz SZRPGKWJLMCRPZ-LTGZKZEYSA-N -1 3 376.522 4.549 50 30 GJEAHM CCN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000097466897 521510952 /nfs/dbraw/zinc/51/09/52/521510952.db2.gz FSMIYYKWAHGNHG-BBNBJWFKSA-N -1 3 388.876 4.678 50 30 GJEAHM CCN1C(=O)/C(=C\c2cc(Cl)c([O-])c(OC)c2)S/C1=N/c1ccccc1 ZINC000096610648 521514570 /nfs/dbraw/zinc/51/45/70/521514570.db2.gz HIYICTPYTGWRDC-XKOOYEHJSA-N -1 3 388.876 4.678 50 30 GJEAHM COc1cc(/C=C/C(=O)c2ccc(OC(F)F)cc2)cc(Br)c1[O-] ZINC000006380674 521939781 /nfs/dbraw/zinc/93/97/81/521939781.db2.gz QGCOIHQZUHULEK-FARCUNLSSA-N -1 3 399.187 4.661 50 30 GJEAHM COc1cc(C(=O)/C=C\c2ccc(-n3ccc(C(F)(F)F)n3)cc2)ccc1[O-] ZINC000098054932 522051692 /nfs/dbraw/zinc/05/16/92/522051692.db2.gz BNHSCWRKZGTKFE-YWEYNIOJSA-N -1 3 388.345 4.501 50 30 GJEAHM Cc1c(C#N)c2nc3ccccc3n2c([O-])c1C=C1Sc2ccccc2C1=O ZINC000015723321 525533519 /nfs/dbraw/zinc/53/35/19/525533519.db2.gz ZMAWEWVVPHUWEP-GRSHGNNSSA-N -1 3 383.432 4.703 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102875154 525946194 /nfs/dbraw/zinc/94/61/94/525946194.db2.gz YOWJTLIKVKVCEU-MOBKVPTQSA-N -1 3 383.447 4.930 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@H]2c2ccc(C)cc2)cc1 ZINC000102875154 525946199 /nfs/dbraw/zinc/94/61/99/525946199.db2.gz YOWJTLIKVKVCEU-MOBKVPTQSA-N -1 3 383.447 4.930 50 30 GJEAHM [O-]c1ccc2ccccc2c1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000019773148 526354580 /nfs/dbraw/zinc/35/45/80/526354580.db2.gz XIWMCDOIIPVLJD-OVVQPSECSA-N -1 3 395.506 4.850 50 30 GJEAHM CCOc1cc(/C=C\C(=O)c2cccc([O-])c2)cc(Br)c1OCC ZINC000096792715 528200345 /nfs/dbraw/zinc/20/03/45/528200345.db2.gz ZDOPHOFGPCYKJD-HJWRWDBZSA-N -1 3 391.261 4.848 50 30 GJEAHM Cc1cc(=NN=Cc2c([O-])ccc3ccccc32)nc(NCc2ccccc2)[nH]1 ZINC000004853182 570347744 /nfs/dbraw/zinc/34/77/44/570347744.db2.gz CVUDZOLZXRMGPE-MFKUBSTISA-N -1 3 383.455 4.702 50 30 GJEAHM CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1[O-] ZINC000005017816 570424355 /nfs/dbraw/zinc/42/43/55/570424355.db2.gz KJNYVOOSCSCZGT-DHDCSXOGSA-N -1 3 377.259 4.883 50 30 GJEAHM O=C1c2ccccc2C2=C1[C@@H](c1ccccc1)c1c([n-]n(-c3ccccc3)c1=O)N2 ZINC000005650142 570450356 /nfs/dbraw/zinc/45/03/56/570450356.db2.gz QPJUSYHJULNTSS-LJQANCHMSA-N -1 3 391.430 4.743 50 30 GJEAHM CCCCCCCCCS(=O)(=O)[N-]N=Cc1cc2ccccc2nc1Cl ZINC000252617913 571020053 /nfs/dbraw/zinc/02/00/53/571020053.db2.gz LBFBGJUFNNTULW-UHFFFAOYSA-N -1 3 395.956 4.892 50 30 GJEAHM COc1cc(Br)cc(/C=N/c2cc(C(C)(C)C)ccc2[O-])c1O ZINC000001500863 212247203 /nfs/dbraw/zinc/24/72/03/212247203.db2.gz RDGTUPFYTGFMKJ-KEBDBYFISA-N -1 3 378.266 4.917 50 30 GJEAHM CC([O-])=C1C(=O)C(=O)N(c2nc3ccccc3s2)[C@H]1c1ccc(C(C)C)cc1 ZINC000000849069 206327438 /nfs/dbraw/zinc/32/74/38/206327438.db2.gz UMKWOXSCTDXNSH-IBGZPJMESA-N -1 3 392.480 4.909 50 30 GJEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccco3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000009763885 206377320 /nfs/dbraw/zinc/37/73/20/206377320.db2.gz QQSXAEHFWZWEJY-HXUWFJFHSA-N -1 3 388.423 4.581 50 30 GJEAHM N#Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2 ZINC000002737027 220558346 /nfs/dbraw/zinc/55/83/46/220558346.db2.gz MLIOCKTVIBJXFD-UHFFFAOYSA-N -1 3 375.837 4.703 50 30 GJEAHM CC[C@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@H](c1cccs1)C2 ZINC000018199800 221390186 /nfs/dbraw/zinc/39/01/86/221390186.db2.gz BGWRWLRZVZCMNS-UKRRQHHQSA-N -1 3 391.496 4.547 50 30 GJEAHM Cc1ccsc1[C@@H]1c2c(=O)[nH][n-]c2NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018196404 221390630 /nfs/dbraw/zinc/39/06/30/221390630.db2.gz VHTQGOOWRGHMOL-BONVTDFDSA-N -1 3 383.498 4.505 50 30 GJEAHM COc1cc(/C=C\C(=O)c2nc3ccccc3s2)cc(Br)c1[O-] ZINC000096861706 521984019 /nfs/dbraw/zinc/98/40/19/521984019.db2.gz FSYZGKURDADFJP-SREVYHEPSA-N -1 3 390.258 4.669 50 30 GJEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1ccc(Cl)c(Cl)c1 ZINC000013655725 527123490 /nfs/dbraw/zinc/12/34/90/527123490.db2.gz NKYKTRQXWHAMAZ-ZDLGFXPLSA-N -1 3 390.266 4.911 50 30 GJEAHM Nc1c2cc3c(nc2sc1C(=O)[N-]c1nnc(-c2ccccc2)s1)CCC3 ZINC000005905904 527438015 /nfs/dbraw/zinc/43/80/15/527438015.db2.gz CPMXPBJYPBJCQH-UHFFFAOYSA-N -1 3 393.497 4.522 50 30 GJEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3noc4c3CCCC4)sc2C1 ZINC000004881289 570354599 /nfs/dbraw/zinc/35/45/99/570354599.db2.gz YSLLOKYIJDDBBV-GFCCVEGCSA-N -1 3 383.517 4.890 50 30 GJEAHM COc1cc(C=CC(=O)c2nc3cc(Cl)ccc3[n-]2)ccc1OC(F)F ZINC000221766158 533480731 /nfs/dbraw/zinc/48/07/31/533480731.db2.gz MCEMZDXEYQBORI-KXFIGUGUSA-N -1 3 378.762 4.722 50 30 GJEAHM C=CCSc1nnc([N-]C(=O)c2oc3ccccc3c2CSC)s1 ZINC000006788237 519090068 /nfs/dbraw/zinc/09/00/68/519090068.db2.gz RITWSTMGHFNRDO-UHFFFAOYSA-N -1 3 377.516 4.678 50 30 GJEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C\c1cn(C)c3ccccc13)O2 ZINC000020648745 520418275 /nfs/dbraw/zinc/41/82/75/520418275.db2.gz WZHNZYLKAMYZLN-LPYMAVHISA-N -1 3 390.483 4.732 50 30 GJEAHM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCCC3)C2=O)c2ccccc21 ZINC000020649124 523306306 /nfs/dbraw/zinc/30/63/06/523306306.db2.gz VAJAEOOFQGHUQN-LPYMAVHISA-N -1 3 388.467 4.579 50 30 GJEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1 ZINC000102801743 525787557 /nfs/dbraw/zinc/78/75/57/525787557.db2.gz WXWXTPAHCSPGGJ-HOGKFDNTSA-N -1 3 383.447 4.930 50 30 GJEAHM Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)cc1 ZINC000102801743 525787566 /nfs/dbraw/zinc/78/75/66/525787566.db2.gz WXWXTPAHCSPGGJ-HOGKFDNTSA-N -1 3 383.447 4.930 50 30 GJEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000018059341 526270283 /nfs/dbraw/zinc/27/02/83/526270283.db2.gz FAJSYAZYXFWONL-LJQANCHMSA-N -1 3 390.826 4.518 50 30 GJEAHM O=C1[N-]/C(=N/c2ccc(Cl)cc2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000018098913 527041063 /nfs/dbraw/zinc/04/10/63/527041063.db2.gz GIGNBLMKGFWILA-CQSZACIVSA-N -1 3 395.709 4.564 50 30 GJEAHM O=[N+]([O-])c1cccc(-c2ccc(C=NNC([S-])=Nc3cccc(F)c3)o2)c1 ZINC000013658779 527382235 /nfs/dbraw/zinc/38/22/35/527382235.db2.gz VMWLGSDCUSJQTK-RGVLZGJSSA-N -1 3 384.392 4.726 50 30 GJEAHM Cc1ccccc1C(=O)NC([N-]c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F ZINC000004343686 570369726 /nfs/dbraw/zinc/36/97/26/570369726.db2.gz FJCTWDJLJDFDPT-UHFFFAOYSA-N -1 3 394.290 4.797 50 30 GJEAHM CCOc1ccc(Cl)c(C(=O)[N-]c2sc3c(c2C#N)CCCCCC3)n1 ZINC000084807862 571039796 /nfs/dbraw/zinc/03/97/96/571039796.db2.gz JJRZUDCIKQHQAF-UHFFFAOYSA-N -1 3 389.908 4.978 50 30 GJEAHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000647625 206312014 /nfs/dbraw/zinc/31/20/14/206312014.db2.gz WBMFCSWUYHUKII-GFCCVEGCSA-N -1 3 377.469 4.960 50 30 GJEAHM CCOc1ccccc1/C=C1\Oc2c(ccc([O-])c2CN2CCCC[C@@H]2C)C1=O ZINC000020649345 521448239 /nfs/dbraw/zinc/44/82/39/521448239.db2.gz FNCSVANLNYWTRD-VOMLJKFNSA-N -1 3 393.483 4.782 50 30 GJEAHM COc1cc(/C=C/C(=O)c2ccc(N3CCCCCC3)cc2)cc(OC)c1[O-] ZINC000032639087 521936235 /nfs/dbraw/zinc/93/62/35/521936235.db2.gz RFKHODPKBMAZPD-KPKJPENVSA-N -1 3 381.472 4.686 50 30 GJEAHM COc1cc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc(Cl)c1[O-] ZINC000060203509 521937424 /nfs/dbraw/zinc/93/74/24/521937424.db2.gz CJTVBJGAXUFSLJ-MDZDMXLPSA-N -1 3 382.847 4.753 50 30 GJEAHM COc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1 ZINC000009320538 525225782 /nfs/dbraw/zinc/22/57/82/525225782.db2.gz SXXBQRBZYAQCSJ-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)cc1 ZINC000009320538 525225794 /nfs/dbraw/zinc/22/57/94/525225794.db2.gz SXXBQRBZYAQCSJ-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM CSC(=Nc1ccc(SC(F)F)cc1)[N-]S(=O)(=O)c1cccs1 ZINC000006131626 525287018 /nfs/dbraw/zinc/28/70/18/525287018.db2.gz KDTIENRNNLUUQD-UHFFFAOYSA-N -1 3 394.515 4.583 50 30 GJEAHM O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000100439794 526956651 /nfs/dbraw/zinc/95/66/51/526956651.db2.gz VHQZNAAKDNUXSH-YDJIHCHBSA-N -1 3 389.838 4.966 50 30 GJEAHM Cn1nc(-c2ccccc2)c(/C=N/[O-])c1Sc1ccc(Br)cc1 ZINC000100271472 527536520 /nfs/dbraw/zinc/53/65/20/527536520.db2.gz DIYMCNZCLQVZOI-YBFXNURJSA-N -1 3 388.290 4.809 50 30 GJEAHM CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3noc4c3CCCC4)sc2C1 ZINC000004881292 570354608 /nfs/dbraw/zinc/35/46/08/570354608.db2.gz YSLLOKYIJDDBBV-LBPRGKRZSA-N -1 3 383.517 4.890 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 ZINC000012970176 570374541 /nfs/dbraw/zinc/37/45/41/570374541.db2.gz RVYKDIHUSQYUJY-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2)cc1 ZINC000012970176 570374543 /nfs/dbraw/zinc/37/45/43/570374543.db2.gz RVYKDIHUSQYUJY-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005691032 570812825 /nfs/dbraw/zinc/81/28/25/570812825.db2.gz QQLGWUKQPDGPCP-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000005691032 570812826 /nfs/dbraw/zinc/81/28/26/570812826.db2.gz QQLGWUKQPDGPCP-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM N#Cc1c([N-]C(=S)NC(=O)c2cccc(Cl)c2Cl)sc2c1CCC2 ZINC000004703959 570854526 /nfs/dbraw/zinc/85/45/26/570854526.db2.gz PMWNDWZJXIHJTN-UHFFFAOYSA-N -1 3 396.324 4.542 50 30 GJEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000018182342 221388230 /nfs/dbraw/zinc/38/82/30/221388230.db2.gz CSVJILYPMRSPPQ-LJQANCHMSA-N -1 3 390.826 4.518 50 30 GJEAHM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017145661 520880856 /nfs/dbraw/zinc/88/08/56/520880856.db2.gz YJFBAXUKMJINBK-JOCHJYFZSA-N -1 3 399.446 4.868 50 30 GJEAHM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000017145661 520880861 /nfs/dbraw/zinc/88/08/61/520880861.db2.gz YJFBAXUKMJINBK-JOCHJYFZSA-N -1 3 399.446 4.868 50 30 GJEAHM COc1cc(/C=C(\C(=O)c2cccs2)c2nc3ccccc3[nH]2)ccc1[O-] ZINC000051091997 521921388 /nfs/dbraw/zinc/92/13/88/521921388.db2.gz WLDRXJHNTMBULD-SDNWHVSQSA-N -1 3 376.437 4.762 50 30 GJEAHM COc1ccc(C2=NN([C@H](C#N)c3ccccc3[O-])[C@H](c3ccccc3)C2)cc1 ZINC000229989368 523878435 /nfs/dbraw/zinc/87/84/35/523878435.db2.gz BCIUBXDTQNXTMB-XZOQPEGZSA-N -1 3 383.451 4.817 50 30 GJEAHM Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C1/Cc2c(cccc2[O-])C1=O ZINC000071816867 526296361 /nfs/dbraw/zinc/29/63/61/526296361.db2.gz NSBDBFIDASSOOL-YBEGLDIGSA-N -1 3 378.859 4.730 50 30 GJEAHM O=C1[N-]/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccccc1Cl ZINC000013582655 527043370 /nfs/dbraw/zinc/04/33/70/527043370.db2.gz MACOJAMHJFIDRF-CQSZACIVSA-N -1 3 395.709 4.564 50 30 GJEAHM CSc1n[n-]c(N=C(NC(Cl)=C(Cl)Cl)c2ccc(C)cc2)n1 ZINC000027023225 570431097 /nfs/dbraw/zinc/43/10/97/570431097.db2.gz KMZVANOVLQANNS-UHFFFAOYSA-N -1 3 376.700 4.537 50 30 GJEAHM CSc1nc(N=C(NC(Cl)=C(Cl)Cl)c2ccc(C)cc2)n[n-]1 ZINC000027023225 570431100 /nfs/dbraw/zinc/43/11/00/570431100.db2.gz KMZVANOVLQANNS-UHFFFAOYSA-N -1 3 376.700 4.537 50 30 GJEAHM CSc1nnc(N=C(NC(Cl)=C(Cl)Cl)c2ccc(C)cc2)[n-]1 ZINC000027023225 570431096 /nfs/dbraw/zinc/43/10/96/570431096.db2.gz KMZVANOVLQANNS-UHFFFAOYSA-N -1 3 376.700 4.537 50 30 GJEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000005799215 570692537 /nfs/dbraw/zinc/69/25/37/570692537.db2.gz OXEDXXDMNLANKS-QFIPXVFZSA-N -1 3 398.462 4.988 50 30 GJEAHM CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000005799215 570692540 /nfs/dbraw/zinc/69/25/40/570692540.db2.gz OXEDXXDMNLANKS-QFIPXVFZSA-N -1 3 398.462 4.988 50 30 GJEAHM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C/c1cc(Cl)ccc1[O-] ZINC000004360443 570709717 /nfs/dbraw/zinc/70/97/17/570709717.db2.gz YAISHYLDYAPAKT-ZVBGSRNCSA-N -1 3 387.745 4.504 50 30 GJEAHM CC(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1 ZINC000005977333 570810634 /nfs/dbraw/zinc/81/06/34/570810634.db2.gz OXEDXXDMNLANKS-JOCHJYFZSA-N -1 3 398.462 4.988 50 30 GJEAHM CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccn2)cc1 ZINC000005977333 570810636 /nfs/dbraw/zinc/81/06/36/570810636.db2.gz OXEDXXDMNLANKS-JOCHJYFZSA-N -1 3 398.462 4.988 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1ccc(Cl)c(Cl)c1 ZINC000018195588 207095818 /nfs/dbraw/zinc/09/58/18/207095818.db2.gz ITELXUUCYPJUAF-CYBMUJFWSA-N -1 3 378.259 4.623 50 30 GJEAHM CC[C@@H]1c2c([n-]n(-c3ccccc3)c2=O)NC2=C1C(=O)C[C@@H](c1cccs1)C2 ZINC000018199806 221389710 /nfs/dbraw/zinc/38/97/10/221389710.db2.gz BGWRWLRZVZCMNS-ZFWWWQNUSA-N -1 3 391.496 4.547 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1cccc(Cl)c1Cl ZINC000018195599 221389881 /nfs/dbraw/zinc/38/98/81/221389881.db2.gz IGFQVAWZFUOCRQ-LBPRGKRZSA-N -1 3 378.259 4.623 50 30 GJEAHM CC(=O)CS/C(=N\c1ccc(Cl)cc1)[N-]C(=O)c1c(F)cccc1Cl ZINC000013467764 519424354 /nfs/dbraw/zinc/42/43/54/519424354.db2.gz WKKVCWKOLYDIGO-UHFFFAOYSA-N -1 3 399.274 4.872 50 30 in-vitro GJEAHM CN(C)c1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1 ZINC000017749444 522244021 /nfs/dbraw/zinc/24/40/21/522244021.db2.gz HKGYLSDXQCTUCM-JOCHJYFZSA-N -1 3 398.462 4.536 50 30 GJEAHM CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccccc2)cc1 ZINC000017749444 522244030 /nfs/dbraw/zinc/24/40/30/522244030.db2.gz HKGYLSDXQCTUCM-JOCHJYFZSA-N -1 3 398.462 4.536 50 30 GJEAHM CCc1nnc([N-]C(=O)c2sc(COc3ccc(CC)cc3)nc2C)s1 ZINC000021789205 522722391 /nfs/dbraw/zinc/72/23/91/522722391.db2.gz FUHFUXKDCRKZAG-UHFFFAOYSA-N -1 3 388.518 4.643 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000102801982 524532002 /nfs/dbraw/zinc/53/20/02/524532002.db2.gz ZFMLLOQIIQSNPX-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000102801982 524532007 /nfs/dbraw/zinc/53/20/07/524532007.db2.gz ZFMLLOQIIQSNPX-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM COc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1 ZINC000102802057 525383532 /nfs/dbraw/zinc/38/35/32/525383532.db2.gz TXEAFEDTYBCINN-MOBKVPTQSA-N -1 3 399.446 4.630 50 30 GJEAHM COc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)cc1 ZINC000102802057 525383538 /nfs/dbraw/zinc/38/35/38/525383538.db2.gz TXEAFEDTYBCINN-MOBKVPTQSA-N -1 3 399.446 4.630 50 30 GJEAHM O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000100439865 526957822 /nfs/dbraw/zinc/95/78/22/526957822.db2.gz PCJUZTAKFXOWQL-YDJIHCHBSA-N -1 3 389.838 4.966 50 30 GJEAHM O=C(NC1CCCCC1)c1c(N=Cc2ccc(O)cc2[O-])sc2c1CCCC2 ZINC000252624403 570420056 /nfs/dbraw/zinc/42/00/56/570420056.db2.gz PNJNWFDFJBODKJ-UHFFFAOYSA-N -1 3 398.528 4.851 50 30 GJEAHM O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000005448732 570440543 /nfs/dbraw/zinc/44/05/43/570440543.db2.gz RMPWKVCFNIWOOB-LJQANCHMSA-N -1 3 390.826 4.518 50 30 GJEAHM Cc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2cccc(C)n2)cc1 ZINC000006813231 570617129 /nfs/dbraw/zinc/61/71/29/570617129.db2.gz HWAJTHVIOJBZGH-IBGZPJMESA-N -1 3 390.464 4.543 50 30 GJEAHM C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3C2CCCC2)cc1 ZINC000005789344 212081669 /nfs/dbraw/zinc/08/16/69/212081669.db2.gz DEPCAVXQAMQFAQ-SFHVURJKSA-N -1 3 385.489 4.693 50 30 GJEAHM COc1cc(Br)cc(/C=N/c2cccc(Br)c2)c1[O-] ZINC000001228441 206369701 /nfs/dbraw/zinc/36/97/01/206369701.db2.gz UWHSOOGAZTZURL-CAOOACKPSA-N -1 3 385.055 4.676 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1ccc(Cl)c(Cl)c1 ZINC000018195590 221389999 /nfs/dbraw/zinc/38/99/99/221389999.db2.gz ITELXUUCYPJUAF-ZDUSSCGKSA-N -1 3 378.259 4.623 50 30 GJEAHM CCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc(Cl)cc1Cl ZINC000002185960 520029656 /nfs/dbraw/zinc/02/96/56/520029656.db2.gz PYFOHPFCTLEDKK-CPNJWEJPSA-N -1 3 379.353 4.997 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]n(-c3ccccc3)c(=O)c1[C@@H]2c1cccs1 ZINC000100153008 520267470 /nfs/dbraw/zinc/26/74/70/520267470.db2.gz AXBQBMFIYICWMU-GOSISDBHSA-N -1 3 391.496 4.840 50 30 GJEAHM CCOc1cc(/C=C/C(=O)c2cccc([O-])c2)cc(Br)c1OCC ZINC000013140777 520620400 /nfs/dbraw/zinc/62/04/00/520620400.db2.gz ZDOPHOFGPCYKJD-CMDGGOBGSA-N -1 3 391.261 4.848 50 30 GJEAHM COc1cc(Br)cc(/C=N/Cc2cccc(C(F)(F)F)c2)c1[O-] ZINC000100296887 522024439 /nfs/dbraw/zinc/02/44/39/522024439.db2.gz KWDZTXUAHKJPQG-ZVBGSRNCSA-N -1 3 388.183 4.801 50 30 GJEAHM CCc1nnc([N-]C(=O)c2sc(COc3cc(C)ccc3C)nc2C)s1 ZINC000021789179 522722278 /nfs/dbraw/zinc/72/22/78/522722278.db2.gz HTXMGZQUMHFCRD-UHFFFAOYSA-N -1 3 388.518 4.698 50 30 GJEAHM COc1ccc(/C=C2\Oc3c(cc(CN4CCC(C)CC4)c([O-])c3C)C2=O)cc1 ZINC000028182409 523418683 /nfs/dbraw/zinc/41/86/83/523418683.db2.gz LFTVDBHBZMJKQU-MTJSOVHGSA-N -1 3 393.483 4.557 50 30 GJEAHM C[C@@H]1CCCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc4ccccc4o2)O3)C1 ZINC000020646611 524230037 /nfs/dbraw/zinc/23/00/37/524230037.db2.gz AKGDYBVHNXMFTN-SRMCNWIXSA-N -1 3 389.451 4.987 50 30 biogenic GJEAHM Cc1ccc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@H](C)C3)cc1 ZINC000096300001 525867802 /nfs/dbraw/zinc/86/78/02/525867802.db2.gz WVZRUPRSBMGBIT-QRWLVFNGSA-N -1 3 385.467 4.697 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104091196 525944196 /nfs/dbraw/zinc/94/41/96/525944196.db2.gz OBVMAYOVAITCBE-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000104091196 525944206 /nfs/dbraw/zinc/94/42/06/525944206.db2.gz OBVMAYOVAITCBE-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM O=C1[N-]/C(=N/c2ccc(Cl)cc2)S[C@H]1Cc1ccc(Br)cc1 ZINC000018097582 527040845 /nfs/dbraw/zinc/04/08/45/527040845.db2.gz GIGNBLMKGFWILA-AWEZNQCLSA-N -1 3 395.709 4.564 50 30 GJEAHM CCOc1cc(C=NNc2nc3ccccc3s2)cc(Br)c1[O-] ZINC000004611108 570387334 /nfs/dbraw/zinc/38/73/34/570387334.db2.gz BEUQMERLTOMYPO-GIJQJNRQSA-N -1 3 392.278 4.609 50 30 GJEAHM CCOc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Br)c1[O-] ZINC000004611108 570387337 /nfs/dbraw/zinc/38/73/37/570387337.db2.gz BEUQMERLTOMYPO-GIJQJNRQSA-N -1 3 392.278 4.609 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000005409157 570438528 /nfs/dbraw/zinc/43/85/28/570438528.db2.gz KXDXBVSSTKBDQJ-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2cccc(F)c2)c1 ZINC000005409157 570438531 /nfs/dbraw/zinc/43/85/31/570438531.db2.gz KXDXBVSSTKBDQJ-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cc([O-])ccc2Cl)S1 ZINC000005576982 570447421 /nfs/dbraw/zinc/44/74/21/570447421.db2.gz JMJNMVSKVOUNHE-NVNXTCNLSA-N -1 3 379.268 4.899 50 30 GJEAHM N#Cc1c([N-]C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCCC2 ZINC000004321571 570558431 /nfs/dbraw/zinc/55/84/31/570558431.db2.gz GQZPBJLJZMGLNI-UHFFFAOYSA-N -1 3 399.585 4.528 50 30 GJEAHM C=CCc1cccc([C@H]2Nc3ccccc3-c3nnc(SCC)nc3O2)c1[O-] ZINC000005393552 570584502 /nfs/dbraw/zinc/58/45/02/570584502.db2.gz JVRDWXLQMXCXCF-IBGZPJMESA-N -1 3 392.484 4.588 50 30 GJEAHM O=C1[N-]/C(=N/N=C(\Cc2ccccc2)c2ccccc2)S[C@@H]1c1ccccc1 ZINC000033247036 570857602 /nfs/dbraw/zinc/85/76/02/570857602.db2.gz WZBSNTFNJNRRLN-APWMPYESSA-N -1 3 385.492 4.594 50 30 GJEAHM C=CCN(CC=C)Cc1c2c(ccc1[O-])oc(C)c2C(=O)NCc1ccccc1 ZINC000005182774 206228414 /nfs/dbraw/zinc/22/84/14/206228414.db2.gz IIPSENSUYJOBKO-UHFFFAOYSA-N -1 3 390.483 4.551 50 30 GJEAHM CC[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2C1 ZINC000000995172 206340046 /nfs/dbraw/zinc/34/00/46/206340046.db2.gz IAAJFZLCWYPHIY-SNVBAGLBSA-N -1 3 389.864 4.949 50 30 GJEAHM N#Cc1c([N-]C(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)sc2c1CCCC2 ZINC000001156233 206360876 /nfs/dbraw/zinc/36/08/76/206360876.db2.gz ODLGHJNZYJCKMO-UHFFFAOYSA-N -1 3 393.424 4.919 50 30 aggregator GJEAHM COc1ccccc1[C@H]1C(=C([O-])c2ccccc2)C(=O)C(=O)N1c1cccc(C)c1 ZINC000102800856 524801529 /nfs/dbraw/zinc/80/15/29/524801529.db2.gz PTAFJOQBGWNJLP-MOBKVPTQSA-N -1 3 399.446 4.630 50 30 GJEAHM COc1ccccc1[C@H]1C(C(=O)c2ccccc2)=C([O-])C(=O)N1c1cccc(C)c1 ZINC000102800856 524801542 /nfs/dbraw/zinc/80/15/42/524801542.db2.gz PTAFJOQBGWNJLP-MOBKVPTQSA-N -1 3 399.446 4.630 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(Cc3ccco3)[C@H]2c2cccc(Cl)c2)o1 ZINC000000702753 570218623 /nfs/dbraw/zinc/21/86/23/570218623.db2.gz VIVXHCAMNMMZOQ-SFHVURJKSA-N -1 3 397.814 4.613 50 30 GJEAHM CN(C)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000006187405 570318216 /nfs/dbraw/zinc/31/82/16/570318216.db2.gz 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ZINC000102801032 524530813 /nfs/dbraw/zinc/53/08/13/524530813.db2.gz WVUMMXVPFRBGTG-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)c1 ZINC000102801032 524530823 /nfs/dbraw/zinc/53/08/23/524530823.db2.gz WVUMMXVPFRBGTG-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2Cl)C1=C([O-])c1ccccc1 ZINC000018032878 526271003 /nfs/dbraw/zinc/27/10/03/526271003.db2.gz CSVJILYPMRSPPQ-IBGZPJMESA-N -1 3 390.826 4.518 50 30 GJEAHM CCCOc1c(Cl)cc(/C=C\C(=O)c2ccc([O-])c(OC)c2)cc1OC ZINC000096814724 528612704 /nfs/dbraw/zinc/61/27/04/528612704.db2.gz UXXXEMCWXBMTHX-ALCCZGGFSA-N -1 3 376.836 4.748 50 30 GJEAHM CC(C)c1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccnc2)cc1 ZINC000005444197 570439699 /nfs/dbraw/zinc/43/96/99/570439699.db2.gz IWMOQHCVOPFMKF-QFIPXVFZSA-N -1 3 398.462 4.988 50 30 GJEAHM CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccnc2)cc1 ZINC000005444197 570439702 /nfs/dbraw/zinc/43/97/02/570439702.db2.gz IWMOQHCVOPFMKF-QFIPXVFZSA-N -1 3 398.462 4.988 50 30 GJEAHM Cc1ccccc1N1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccccc1F ZINC000005595874 570448269 /nfs/dbraw/zinc/44/82/69/570448269.db2.gz CYBQXAYIQBWUJU-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccccc1N1C(=O)C([O-])=C(C(=O)c2ccccc2)[C@H]1c1ccccc1F ZINC000005595874 570448271 /nfs/dbraw/zinc/44/82/71/570448271.db2.gz CYBQXAYIQBWUJU-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM O=c1[nH]c(=S)[n-]nc1-c1ccccc1N=Cc1ccc(Cl)c(Cl)c1 ZINC000003189775 570967211 /nfs/dbraw/zinc/96/72/11/570967211.db2.gz DMPXPCXKJOJOHJ-UFWORHAWSA-N -1 3 377.256 4.964 50 30 GJEAHM C=C(C)COc1ccc(-c2n[nH]cc2Oc2ccc(C(=O)OCC)cc2)c([O-])c1 ZINC000005164152 206293294 /nfs/dbraw/zinc/29/32/94/206293294.db2.gz GCGOPFKTXUOKJA-UHFFFAOYSA-N -1 3 394.427 4.706 50 30 GJEAHM O=C1[N-]/C(=N\c2ccc(Cl)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000018205438 207095432 /nfs/dbraw/zinc/09/54/32/207095432.db2.gz MGJFLAHLODASKL-CQSZACIVSA-N -1 3 384.810 4.821 50 30 GJEAHM Cc1cc(C)nc(N=C([N-]C(=O)Nc2cccc(Cl)c2)Nc2ccccc2)n1 ZINC000018121820 221387052 /nfs/dbraw/zinc/38/70/52/221387052.db2.gz GOSSUKHJTMARPQ-UHFFFAOYSA-N -1 3 394.866 4.859 50 30 GJEAHM COc1cc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1[O-] ZINC000096124648 522053270 /nfs/dbraw/zinc/05/32/70/522053270.db2.gz ISAZEBXWLGDMIA-HJWRWDBZSA-N -1 3 397.434 4.545 50 30 GJEAHM CCOc1ccc2nc(/N=C/c3cc(Br)ccc3[O-])sc2c1 ZINC000003210741 570332864 /nfs/dbraw/zinc/33/28/64/570332864.db2.gz DUYMJZRUJQAQJL-GIJQJNRQSA-N -1 3 377.263 4.914 50 30 GJEAHM CC(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000004870607 570351908 /nfs/dbraw/zinc/35/19/08/570351908.db2.gz KUFRNMIQWRNROJ-JOCHJYFZSA-N -1 3 397.430 4.672 50 30 GJEAHM CC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000004870607 570351910 /nfs/dbraw/zinc/35/19/10/570351910.db2.gz KUFRNMIQWRNROJ-JOCHJYFZSA-N -1 3 397.430 4.672 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(C)cc2)cc1 ZINC000005818319 570458255 /nfs/dbraw/zinc/45/82/55/570458255.db2.gz CYDNAKKHRFUERC-SFHVURJKSA-N -1 3 390.464 4.543 50 30 GJEAHM N#Cc1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000002741315 212146772 /nfs/dbraw/zinc/14/67/72/212146772.db2.gz SDFLIXUCTBSTSR-UHFFFAOYSA-N -1 3 375.837 4.703 50 30 GJEAHM C=CCN(CC=C)Cc1c2c(ccc1[O-])oc(C)c2C(=O)NC1CCCCC1 ZINC000005182773 212081207 /nfs/dbraw/zinc/08/12/07/212081207.db2.gz MGUBOPIKLOUZAO-UHFFFAOYSA-N -1 3 382.504 4.683 50 30 GJEAHM COc1cc(/C=C2/C(=O)c3ccccc3O[C@H]2c2ccccc2)cc(OC)c1[O-] ZINC000007744764 221009269 /nfs/dbraw/zinc/00/92/69/221009269.db2.gz DXRWKXRUYSYECY-RKMMBKDRSA-N -1 3 388.419 4.809 50 30 GJEAHM Cc1ccc(-c2csc3[n-]c(CNc4ccc(CC#N)cc4)nc(=O)c23)s1 ZINC000024832380 525785059 /nfs/dbraw/zinc/78/50/59/525785059.db2.gz AMXKAHVIPFWBKI-UHFFFAOYSA-N -1 3 392.509 4.700 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000017027231 526028044 /nfs/dbraw/zinc/02/80/44/526028044.db2.gz BWHXQLSFXWEELI-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000017027231 526028053 /nfs/dbraw/zinc/02/80/53/526028053.db2.gz BWHXQLSFXWEELI-OAQYLSRUSA-N -1 3 387.410 4.917 50 30 GJEAHM O=c1o[n-]c(-c2ccccc2)c1C=CC=CC=C1C(=O)ON=C1c1ccccc1 ZINC000025763107 527099634 /nfs/dbraw/zinc/09/96/34/527099634.db2.gz NEDZCQDBZLHEGJ-UFRBDIPQSA-N -1 3 384.391 4.504 50 30 GJEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C/c1c(Cl)cccc1Cl ZINC000033350093 527123108 /nfs/dbraw/zinc/12/31/08/527123108.db2.gz AASPCRGBKBRQON-VCHYOVAHSA-N -1 3 390.266 4.911 50 30 GJEAHM O=C([N-]c1nnc(SCc2ccccc2F)s1)c1cccc([N+](=O)[O-])c1 ZINC000016946073 527383308 /nfs/dbraw/zinc/38/33/08/527383308.db2.gz MGLKEKWNOYNALQ-UHFFFAOYSA-N -1 3 390.421 4.514 50 30 GJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000006294497 570364423 /nfs/dbraw/zinc/36/44/23/570364423.db2.gz ILURQYJOMAKTOE-QFIPXVFZSA-N -1 3 399.446 4.868 50 30 GJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000006294497 570364425 /nfs/dbraw/zinc/36/44/25/570364425.db2.gz ILURQYJOMAKTOE-QFIPXVFZSA-N -1 3 399.446 4.868 50 30 GJEAHM CC(C)(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000005013323 570396077 /nfs/dbraw/zinc/39/60/77/570396077.db2.gz NIZLSOQLPISIMB-LLVKDONJSA-N -1 3 377.579 4.630 50 30 GJEAHM N#Cc1cccc(CSc2nnc(-c3ccccc3[O-])n2Cc2ccccc2)c1 ZINC000005065621 570409287 /nfs/dbraw/zinc/40/92/87/570409287.db2.gz JGAKAOVSHBKIKJ-UHFFFAOYSA-N -1 3 398.491 4.863 50 30 GJEAHM Cc1ccc2nc(-c3ccc(/N=C/c4c([O-])c(C)ncc4CO)cc3)sc2c1 ZINC000005110459 570419326 /nfs/dbraw/zinc/41/93/26/570419326.db2.gz HXOKQIAUSVUPMZ-BHGWPJFGSA-N -1 3 389.480 4.924 50 30 GJEAHM Cc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000005490862 570442163 /nfs/dbraw/zinc/44/21/63/570442163.db2.gz CUBQBPDWKHHEHZ-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)c1 ZINC000005490862 570442165 /nfs/dbraw/zinc/44/21/65/570442165.db2.gz CUBQBPDWKHHEHZ-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM N#Cc1ccc(-c2oc3cc4c(cc3c2-c2cc3c(cc2[O-])OCO3)OCO4)cc1 ZINC000524731319 570765958 /nfs/dbraw/zinc/76/59/58/570765958.db2.gz SKRKABYUKCUGTF-UHFFFAOYSA-N -1 3 399.358 4.801 50 30 biogenic GJEAHM [O-]c1c(Br)cc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000252594047 571002906 /nfs/dbraw/zinc/00/29/06/571002906.db2.gz BOVJGEWEZDCKSC-UHFFFAOYSA-N -1 3 382.670 4.864 50 30 GJEAHM C[C@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cc4ccccc4o3)sc2C1 ZINC000001131156 206357624 /nfs/dbraw/zinc/35/76/24/206357624.db2.gz FHAZMMAEJVOFRT-NSHDSACASA-N -1 3 395.509 4.618 50 30 GJEAHM COc1cc(/C=N/[O-])cc(Br)c1OCc1cccc2ccccc21 ZINC000016195677 207074951 /nfs/dbraw/zinc/07/49/51/207074951.db2.gz ONHVXIJWVJLDEQ-SRZZPIQSSA-N -1 3 386.245 4.998 50 30 GJEAHM CCCOc1ccc(C=NNc2nc(-c3ccccc3)nc(C)c2C)c([O-])c1 ZINC000004947172 520324084 /nfs/dbraw/zinc/32/40/84/520324084.db2.gz YXJQTAKDZCFRQP-OEAKJJBVSA-N -1 3 376.460 4.701 50 30 GJEAHM CCCCN(C)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020663678 520416199 /nfs/dbraw/zinc/41/61/99/520416199.db2.gz OMYLUXSFAJYHLK-BKUYFWCQSA-N -1 3 377.440 4.987 50 30 GJEAHM CCOc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)cc(Cl)c1[O-] ZINC000017150189 520625449 /nfs/dbraw/zinc/62/54/49/520625449.db2.gz NBXHOAGEDTWXRW-MHWRWJLKSA-N -1 3 388.876 4.644 50 30 GJEAHM CCN(CC)Cc1c2c(c(C)cc1[O-])C(=O)/C(=C/c1cc3ccccc3o1)O2 ZINC000020649926 520741204 /nfs/dbraw/zinc/74/12/04/520741204.db2.gz GUMGBGZMHJHEBG-NDENLUEZSA-N -1 3 377.440 4.905 50 30 biogenic GJEAHM CCOc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102511266 521034657 /nfs/dbraw/zinc/03/46/57/521034657.db2.gz YJPHBALNFNVMCL-HOGKFDNTSA-N -1 3 399.446 4.712 50 30 GJEAHM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000102511266 521034666 /nfs/dbraw/zinc/03/46/66/521034666.db2.gz YJPHBALNFNVMCL-HOGKFDNTSA-N -1 3 399.446 4.712 50 30 GJEAHM C[C@@H]1CCCCN1Cc1c2c(ccc1[O-])C(=O)/C(=C/c1c[nH]c3ccccc13)O2 ZINC000020646511 524114724 /nfs/dbraw/zinc/11/47/24/524114724.db2.gz FYZNPPNUOODOIU-SRMCNWIXSA-N -1 3 388.467 4.864 50 30 GJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ccc(F)cc2)cc1 ZINC000104085522 525983203 /nfs/dbraw/zinc/98/32/03/525983203.db2.gz FDOGSICYWHIDGH-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2ccc(F)cc2)cc1 ZINC000104085522 525983215 /nfs/dbraw/zinc/98/32/15/525983215.db2.gz FDOGSICYWHIDGH-MRJHHRETSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000017027232 526027975 /nfs/dbraw/zinc/02/79/75/526027975.db2.gz BWHXQLSFXWEELI-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000017027232 526027986 /nfs/dbraw/zinc/02/79/86/526027986.db2.gz BWHXQLSFXWEELI-NRFANRHFSA-N -1 3 387.410 4.917 50 30 GJEAHM Cc1ccc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)C[C@@H](C)C3)cc1 ZINC000096300004 526047003 /nfs/dbraw/zinc/04/70/03/526047003.db2.gz WVZRUPRSBMGBIT-MGPUTAFESA-N -1 3 385.467 4.697 50 30 GJEAHM O=[N+]([O-])c1cccc(-c2csc(=NN=Cc3c(Cl)cccc3Cl)[n-]2)c1 ZINC000016755501 527382370 /nfs/dbraw/zinc/38/23/70/527382370.db2.gz YXDXQODZDKBBTD-UWVJOHFNSA-N -1 3 393.255 4.893 50 30 GJEAHM CCOc1cc(/C=N/c2ccc([O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000004738522 528200718 /nfs/dbraw/zinc/20/07/18/528200718.db2.gz MEUDWNHXRAOEBD-CIAFOILYSA-N -1 3 379.372 4.637 50 30 GJEAHM COc1cccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(C)cc2)c1 ZINC000005595802 570448217 /nfs/dbraw/zinc/44/82/17/570448217.db2.gz YFIFGLVVSRSFAU-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM COc1cccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(C)cc2)c1 ZINC000005595802 570448221 /nfs/dbraw/zinc/44/82/21/570448221.db2.gz YFIFGLVVSRSFAU-JOCHJYFZSA-N -1 3 399.446 4.787 50 30 GJEAHM O=C(NC1CCCCC1)c1c(/N=C\c2ccc(O)cc2[O-])sc2c1CCCC2 ZINC000106621390 570749367 /nfs/dbraw/zinc/74/93/67/570749367.db2.gz PNJNWFDFJBODKJ-QRVIBDJDSA-N -1 3 398.528 4.851 50 30 GJEAHM CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3ccccc3[N+](=O)[O-])sc2C1 ZINC000005901885 570802727 /nfs/dbraw/zinc/80/27/27/570802727.db2.gz XFNUFSYSUOGLAG-GFCCVEGCSA-N -1 3 383.473 4.931 50 30 GJEAHM C=CCc1cccc(/C=N/c2ncc(Br)cc2Br)c1[O-] ZINC000004749499 570961611 /nfs/dbraw/zinc/96/16/11/570961611.db2.gz ATWQXBMDGQZMSL-QGMBQPNBSA-N -1 3 396.082 4.791 50 30 GJEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Cl)cc1 ZINC000018195675 207094848 /nfs/dbraw/zinc/09/48/48/207094848.db2.gz RWYPYRQGQKLPBE-SFHVURJKSA-N -1 3 391.858 4.796 50 30 GJEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196230 207095040 /nfs/dbraw/zinc/09/50/40/207095040.db2.gz GHPZIYXDCDAPGM-ZBEGNZNMSA-N -1 3 397.887 4.788 50 30 GJEAHM O=c1[nH][n-]c2c1[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000018196230 207095044 /nfs/dbraw/zinc/09/50/44/207095044.db2.gz GHPZIYXDCDAPGM-ZBEGNZNMSA-N -1 3 397.887 4.788 50 30 GJEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1cccc(Cl)c1Cl ZINC000018195597 221389939 /nfs/dbraw/zinc/38/99/39/221389939.db2.gz IGFQVAWZFUOCRQ-GFCCVEGCSA-N -1 3 378.259 4.623 50 30 GJEAHM C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccccc1[O-] ZINC000100832206 518460223 /nfs/dbraw/zinc/46/02/23/518460223.db2.gz YEYMNXROLRKWEP-NLRVBDNBSA-N -1 3 383.495 4.504 50 30 GJEAHM C=CCNc1nc2c3sc4nc(C(F)F)cc(C)c4c3[n-]c(=O)c2s1 ZINC000020607470 518964545 /nfs/dbraw/zinc/96/45/45/518964545.db2.gz VVAIDWJEOQTBNB-UHFFFAOYSA-N -1 3 378.429 4.591 50 30 GJEAHM CC(C)/C(=N\[O-])c1ccc(OCCOc2ccc(/C(=N/O)C(C)C)cc2)cc1 ZINC000100810769 519384291 /nfs/dbraw/zinc/38/42/91/519384291.db2.gz ASZKCLACNZJPQZ-MBALSZOMSA-N -1 3 384.476 4.813 50 30 GJEAHM CCOC(=O)C1=C(Nc2ccccc2C)SC(=Cc2ccc(C)cc2[O-])C1=O ZINC000036258180 520538783 /nfs/dbraw/zinc/53/87/83/520538783.db2.gz HIWHTKKQBAGOJN-LDADJPATSA-N -1 3 395.480 4.553 50 30 GJEAHM Cc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102576453 525944963 /nfs/dbraw/zinc/94/49/63/525944963.db2.gz GRXGZYPVYYCIHD-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2)cc1 ZINC000102576453 525944978 /nfs/dbraw/zinc/94/49/78/525944978.db2.gz GRXGZYPVYYCIHD-JBCNATCCSA-N -1 3 387.410 4.760 50 30 GJEAHM Cc1ccc([C@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1 ZINC000102801744 525982932 /nfs/dbraw/zinc/98/29/32/525982932.db2.gz WXWXTPAHCSPGGJ-MOBKVPTQSA-N -1 3 383.447 4.930 50 30 GJEAHM Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C([O-])C(=O)N2c2cccc(C)c2)cc1 ZINC000102801744 525982941 /nfs/dbraw/zinc/98/29/41/525982941.db2.gz WXWXTPAHCSPGGJ-MOBKVPTQSA-N -1 3 383.447 4.930 50 30 GJEAHM O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000102604092 526957105 /nfs/dbraw/zinc/95/71/05/526957105.db2.gz HIRCYUDYNXKCEM-NHFXJNLRSA-N -1 3 389.838 4.966 50 30 GJEAHM CCOC(=O)c1sc([N-]C(=O)c2cc(Cl)sc2Cl)c(C#N)c1C ZINC000005145264 570426895 /nfs/dbraw/zinc/42/68/95/570426895.db2.gz OVLVVEOCCUDMIE-UHFFFAOYSA-N -1 3 389.285 4.726 50 30 GJEAHM O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccccc1 ZINC000005491355 570442061 /nfs/dbraw/zinc/44/20/61/570442061.db2.gz YLKOBVNYPQWUOJ-IBGZPJMESA-N -1 3 390.826 4.518 50 30 GJEAHM Cc1nc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccs2)sc1C ZINC000005490363 570442247 /nfs/dbraw/zinc/44/22/47/570442247.db2.gz YXJORJOODCBMSP-MRXNPFEDSA-N -1 3 396.493 4.604 50 30 GJEAHM O=C(NC([N-]c1ccc(F)cc1)(C(F)(F)F)C(F)(F)F)c1cccc(F)c1 ZINC000003103118 570504269 /nfs/dbraw/zinc/50/42/69/570504269.db2.gz KBRQJLGCGHLXDO-UHFFFAOYSA-N -1 3 398.253 4.628 50 30 GJEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2C1 ZINC000000993970 570742090 /nfs/dbraw/zinc/74/20/90/570742090.db2.gz LLKFVWKTKQYFLL-SECBINFHSA-N -1 3 375.837 4.558 50 30 GJEAHM [O-]c1ccc(Br)cc1C=Nc1c(-c2ccco2)nc2ccccn21 ZINC000252594996 571003269 /nfs/dbraw/zinc/00/32/69/571003269.db2.gz BWZDWPREJIFTQN-UHFFFAOYSA-N -1 3 382.217 4.813 50 30 GJEAHM CCOc1cc(/C=C2/SC(=Nc3ccccc3)N(C)C2=O)cc(Cl)c1[O-] ZINC000252608841 571008982 /nfs/dbraw/zinc/00/89/82/571008982.db2.gz HNWKFGBQGSIYTL-CLEIAUBXSA-N -1 3 388.876 4.678 50 30 GJEAHM