smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2OC)C1=O ZINC000001619387 553980781 /nfs/dbraw/zinc/98/07/81/553980781.db2.gz NZEPVKHIFILLAI-YYADALCUSA-N -1 1 460.515 3.837 40 30 JHEBMM CCOc1cccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])c1O ZINC000012584804 556082354 /nfs/dbraw/zinc/08/23/54/556082354.db2.gz BMQDJUJHNPRCSZ-OEAKJJBVSA-N -1 1 486.506 3.955 40 30 JHEBMM C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000019681050 556359451 /nfs/dbraw/zinc/35/94/51/556359451.db2.gz OZVPSYUSJBLZSB-PTGBLXJZSA-N -1 1 457.577 3.807 40 30 JHEBMM COc1ccccc1NC(=O)C(O)=CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000102949751 569829788 /nfs/dbraw/zinc/82/97/88/569829788.db2.gz AMUNALPHHIVLDN-UHFFFAOYSA-N -1 1 468.465 3.694 40 30 JHEBMM COc1ccccc1NC(=O)C([O-])=CC(=O)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000102949751 569829789 /nfs/dbraw/zinc/82/97/89/569829789.db2.gz AMUNALPHHIVLDN-UHFFFAOYSA-N -1 1 468.465 3.694 40 30 JHEBMM NC(=O)c1cc(-c2cs/c(=N/C3CC3)n2/N=C/c2ccccc2Br)ccc1[O-] ZINC000102960984 569830071 /nfs/dbraw/zinc/83/00/71/569830071.db2.gz UHBPCFAVKKYKCD-QFZFXUDTSA-N -1 1 457.353 3.729 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408901654 570068819 /nfs/dbraw/zinc/06/88/19/570068819.db2.gz AATPOQHRENNDIS-CXUHLZMHSA-N -1 1 460.914 3.879 40 30 JHEBMM C=CCN1C(=S)[N-]C(=O)/C(=C\c2cc(C)n(-c3sc(C)c(C)c3C(=O)OCC)c2C)C1=O ZINC000408901722 570068821 /nfs/dbraw/zinc/06/88/21/570068821.db2.gz AYOXWLKHBUBMTI-GZTJUZNOSA-N -1 1 471.604 3.762 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408903182 570069845 /nfs/dbraw/zinc/06/98/45/570069845.db2.gz VHLURYHMHJRUKG-DEDYPNTBSA-N -1 1 493.541 3.724 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903801 570070162 /nfs/dbraw/zinc/07/01/62/570070162.db2.gz ZLTBWIMZPNZPRT-CXUHLZMHSA-N -1 1 487.921 3.649 40 30 JHEBMM NC(=O)c1cc(-c2cs/c(=N/C[C@H]3CCCO3)n2/N=C/c2ccc(OC(F)F)cc2)ccc1[O-] ZINC000255961477 570106503 /nfs/dbraw/zinc/10/65/03/570106503.db2.gz QVFLIBFTEGTPNA-ACXXMKRKSA-N -1 1 488.516 3.584 40 30 JHEBMM C#CCN1C(=O)S/C(=C/c2cc(OCC)c([O-])c(Br)c2Br)C1=O ZINC000409046719 570108916 /nfs/dbraw/zinc/10/89/16/570108916.db2.gz LKSJAZJCCRQXRA-JXMROGBWSA-N -1 1 461.131 3.985 40 30 JHEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3cc(C)c([N+](=O)[O-])cc3C)o2)cc1 ZINC000408721795 570027206 /nfs/dbraw/zinc/02/72/06/570027206.db2.gz YRZBAOJBVDDVCR-ROTLSHHCSA-N -1 1 499.491 3.835 40 30 JHEBMM O=c1c2c3c(sc2ncn1/N=C/c1ccc([O-])c(I)c1)CCCC3 ZINC000408732222 570029440 /nfs/dbraw/zinc/02/94/40/570029440.db2.gz PNUJDMKGUDZTIT-DNTJNYDQSA-N -1 1 451.289 3.529 40 30 JHEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl ZINC000408741102 570032141 /nfs/dbraw/zinc/03/21/41/570032141.db2.gz KDOLPAPJOGZGAN-RTYWOJFRSA-N -1 1 480.727 3.567 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901507 570068861 /nfs/dbraw/zinc/06/88/61/570068861.db2.gz GGNFGOUNBMJDCG-GZTJUZNOSA-N -1 1 499.976 3.569 40 30 JHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(O)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000009613272 555448557 /nfs/dbraw/zinc/44/85/57/555448557.db2.gz DEJQBCISFNQQII-LPYMAVHISA-N -1 1 472.479 3.564 40 30 JHEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(F)cc2)c([N+](=O)[O-])c1 ZINC000012537995 556011174 /nfs/dbraw/zinc/01/11/74/556011174.db2.gz HRFDURGVGRIOMO-WSDLNYQXSA-N -1 1 458.427 3.679 40 30 JHEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cccc(O)c3O)c([N+](=O)[O-])c2)c(C)c1 ZINC000012564576 556060620 /nfs/dbraw/zinc/06/06/20/556060620.db2.gz GBOLQUSJEWUOBC-WSDLNYQXSA-N -1 1 456.480 3.870 40 30 JHEBMM COc1cc(/C=N/n2c(-c3ccc([O-])c(C(N)=O)c3)cs/c2=N/C2CCCCC2)ccc1O ZINC000102960131 569829897 /nfs/dbraw/zinc/82/98/97/569829897.db2.gz UWLQXYXWWJSOLM-IQGXGYKPSA-N -1 1 466.563 3.851 40 30 JHEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000408720931 570026662 /nfs/dbraw/zinc/02/66/62/570026662.db2.gz HDQIGJAUXJQMIQ-MSXFZWOLSA-N -1 1 460.885 3.963 40 30 JHEBMM COc1ccc(-c2ccc(CN=Nc3nc4nonc4[n-]c3=NNc3ccc(C)cc3)o2)cc1Cl ZINC000408721121 570026665 /nfs/dbraw/zinc/02/66/65/570026665.db2.gz KXVMKKJKZSUJBM-ROTLSHHCSA-N -1 1 490.911 3.972 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C(=O)[N-]C1=S ZINC000408902860 570069530 /nfs/dbraw/zinc/06/95/30/570069530.db2.gz MKOAPEQBZJLWGX-OQLLNIDSSA-N -1 1 460.914 3.879 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903335 570069785 /nfs/dbraw/zinc/06/97/85/570069785.db2.gz RAVISWQZTQVRMO-MHWRWJLKSA-N -1 1 487.375 3.849 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(O[C@H](C)CC)cc2Br)C(=O)[N-]C1=S ZINC000408903525 570069970 /nfs/dbraw/zinc/06/99/70/570069970.db2.gz ZCHWFFRJOTUORA-ZMTLZGASSA-N -1 1 467.385 3.838 40 30 JHEBMM COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=O)[N-]S(=O)(=O)c1ccccc1)CC2 ZINC000008828132 554718109 /nfs/dbraw/zinc/71/81/09/554718109.db2.gz SPVSCSFKYYSZCM-HSZRJFAPSA-N -1 1 452.532 3.954 40 30 JHEBMM COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C([O-])=NS(=O)(=O)c1ccccc1)CC2 ZINC000008828132 554718111 /nfs/dbraw/zinc/71/81/11/554718111.db2.gz SPVSCSFKYYSZCM-HSZRJFAPSA-N -1 1 452.532 3.954 40 30 JHEBMM C/C(=N\OCC(=O)OCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)c1ccc2c(c1)OCO2 ZINC000009594056 555409999 /nfs/dbraw/zinc/40/99/99/555409999.db2.gz XMEBVBMMXWWRER-MZJWZYIUSA-N -1 1 477.498 3.864 40 30 JHEBMM COc1c([O-])cc(Br)c(Br)c1/C=N/c1ccc2c(c1)n(C)c(=O)n2C ZINC000032099621 556416100 /nfs/dbraw/zinc/41/61/00/556416100.db2.gz IVLRKKOXOUDFRK-DNTJNYDQSA-N -1 1 469.133 3.867 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409070295 570117984 /nfs/dbraw/zinc/11/79/84/570117984.db2.gz FHVPZFOZZIZGFO-UHFFFAOYSA-N -1 1 487.375 3.680 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1Cl ZINC000408914365 570074549 /nfs/dbraw/zinc/07/45/49/570074549.db2.gz XSEGADXKDDNJKB-GZTJUZNOSA-N -1 1 456.951 3.913 40 30 JHEBMM O=C1CCCC2=C1[C@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000019820046 556388818 /nfs/dbraw/zinc/38/88/18/556388818.db2.gz ITXWWRBKTIUGOH-QFIPXVFZSA-N -1 1 470.529 3.963 40 30 JHEBMM CCOc1cc(/C=N\[O-])cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000100250389 569756300 /nfs/dbraw/zinc/75/63/00/569756300.db2.gz CKUSWGXAQWROAZ-ZDLGFXPLSA-N -1 1 461.277 3.574 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903304 570069852 /nfs/dbraw/zinc/06/98/52/570069852.db2.gz QLTMFQBARMVNNB-CXUHLZMHSA-N -1 1 460.914 3.879 40 30 JHEBMM COc1cccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000012538116 556011452 /nfs/dbraw/zinc/01/14/52/556011452.db2.gz VUQKFCUWMFZFDS-LPYMAVHISA-N -1 1 470.463 3.548 40 30 JHEBMM C/N=c1\scc(-c2ccc([O-])c(C(N)=O)c2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl ZINC000013095903 556289083 /nfs/dbraw/zinc/28/90/83/556289083.db2.gz NFOPIRMFJQVDFO-XTOGEBOUSA-N -1 1 498.971 3.780 40 30 JHEBMM Cc1nnc(NN=C(C([O-])=C(C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N ZINC000104285815 569844702 /nfs/dbraw/zinc/84/47/02/569844702.db2.gz UMISVUAVIQYMBX-KOBZZGQPSA-N -1 1 467.320 3.559 40 30 JHEBMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)cc3)c2C)C(=O)[N-]C1=S ZINC000408902613 570069450 /nfs/dbraw/zinc/06/94/50/570069450.db2.gz LAWJJOPRKIPSPA-BOPFTXTBSA-N -1 1 491.354 3.511 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)[N-]C1=S ZINC000408903506 570069965 /nfs/dbraw/zinc/06/99/65/570069965.db2.gz YWRQKAVIXNNQJQ-GZTJUZNOSA-N -1 1 475.339 3.980 40 30 JHEBMM O=C([O-])COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I ZINC000409064279 570115845 /nfs/dbraw/zinc/11/58/45/570115845.db2.gz CXPWWDASZSFTHM-AERZKKPOSA-N -1 1 465.169 3.614 40 30 JHEBMM N#Cc1ccc(Cl)cc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409296215 570195286 /nfs/dbraw/zinc/19/52/86/570195286.db2.gz SLMRGOPZMANIJL-OYRHEFFESA-N -1 1 474.856 3.536 40 30 JHEBMM O=C(CSc1nnc(NN=Cc2cc(Br)ccc2O)[n-]1)OCc1ccccc1 ZINC000020522767 527050156 /nfs/dbraw/zinc/05/01/56/527050156.db2.gz WZTQUZSXQYRFID-AWQFTUOYSA-N -1 1 462.329 3.554 40 30 JHEBMM COc1ccccc1NC(=O)CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1 ZINC000020274977 555749650 /nfs/dbraw/zinc/74/96/50/555749650.db2.gz URZPWSVCKDLUHU-KEBDBYFISA-N -1 1 461.345 3.753 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1cccc(Cl)c1 ZINC000409070318 570118033 /nfs/dbraw/zinc/11/80/33/570118033.db2.gz ZYJRFCOOMAAIAO-UHFFFAOYSA-N -1 1 456.951 3.961 40 30 JHEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NCc1ccc(N2CCOCC2)s1 ZINC000010021792 527339432 /nfs/dbraw/zinc/33/94/32/527339432.db2.gz NBSTZANFPNGDHW-PXLXIMEGSA-N -1 1 487.563 3.740 40 30 JHEBMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(CC#N)cc3)cc2)c1 ZINC000226085082 570036813 /nfs/dbraw/zinc/03/68/13/570036813.db2.gz OKTUUAIYFUBNGL-UHFFFAOYSA-N -1 1 451.504 3.580 40 30 JHEBMM C=CCN1c2ccccc2[C@]2(OCc3ccccc3N2C(=O)CSc2nc(C)cc(=O)[n-]2)C1=O ZINC000010157845 518879518 /nfs/dbraw/zinc/87/95/18/518879518.db2.gz OARGGUCUWQTSFM-VWLOTQADSA-N -1 1 474.542 3.532 40 30 JHEBMM NC(=O)c1cc(-c2cs/c(=N/C[C@@H]3CCCO3)n2/N=C/c2ccc(OC(F)F)cc2)ccc1[O-] ZINC000102960918 569830081 /nfs/dbraw/zinc/83/00/81/569830081.db2.gz QVFLIBFTEGTPNA-YHMSIQAPSA-N -1 1 488.516 3.584 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])c(Cl)cc3Cl)o2)C(=O)[N-]C1=S ZINC000408903584 570069984 /nfs/dbraw/zinc/06/99/84/570069984.db2.gz TUKSLUSABVRMPS-IZZDOVSWSA-N -1 1 452.275 3.974 40 30 JHEBMM COC(=O)c1sc(N=Nc2c(=O)n(-c3ccccc3)[n-]c2-c2ccccc2)c(C(=O)OC)c1C ZINC000015227386 522418730 /nfs/dbraw/zinc/41/87/30/522418730.db2.gz BUHRORXISXTNKZ-PLRJNAJWSA-N -1 1 476.514 3.849 40 30 JHEBMM CCOC(=O)c1c2c(sc1NC(=O)CSc1nnc(NN=Cc3cccs3)[n-]1)CCC2 ZINC000020168359 555678963 /nfs/dbraw/zinc/67/89/63/555678963.db2.gz RQQMMCCPSKYVJE-AWQFTUOYSA-N -1 1 476.609 3.770 40 30 JHEBMM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CC(=O)c3ccccc32)cc1 ZINC000102934614 569829170 /nfs/dbraw/zinc/82/91/70/569829170.db2.gz HFPRWFLCCMNGGF-GFMRDNFCSA-N -1 1 466.475 3.807 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902155 570069063 /nfs/dbraw/zinc/06/90/63/570069063.db2.gz KZJVUEMRHFQKER-IGVUGNCQSA-N -1 1 467.385 3.838 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C(=O)[N-]C1=S ZINC000408902867 570069597 /nfs/dbraw/zinc/06/95/97/570069597.db2.gz MOMXTMBXATVMPE-RQZCQDPDSA-N -1 1 467.934 3.612 40 30 JHEBMM CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c([O-])c(OC)c2)C1=O ZINC000409051227 570109941 /nfs/dbraw/zinc/10/99/41/570109941.db2.gz BYLALFREJIEFKB-WJDWOHSUSA-N -1 1 459.907 3.916 40 30 JHEBMM C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)NCC(=O)[O-] ZINC000118918754 569863453 /nfs/dbraw/zinc/86/34/53/569863453.db2.gz WJZAIXAIFJQAJF-PHELPCDKSA-N -1 1 479.664 3.511 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901802 570068811 /nfs/dbraw/zinc/06/88/11/570068811.db2.gz COPXIJDGEBTIKQ-MHWRWJLKSA-N -1 1 475.339 3.980 40 30 JHEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCC(=O)[O-] ZINC000409093528 570125764 /nfs/dbraw/zinc/12/57/64/570125764.db2.gz AAJYLPDRKAKYCF-GEVRCRHISA-N -1 1 495.195 3.623 40 30 JHEBMM Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(I)c1 ZINC000409292147 570194228 /nfs/dbraw/zinc/19/42/28/570194228.db2.gz ZUOFQDOJVJMSTG-UHFFFAOYSA-N -1 1 484.091 3.660 40 30 JHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC)c(O)c3)c([N+](=O)[O-])c2)cc1 ZINC000009613168 524692352 /nfs/dbraw/zinc/69/23/52/524692352.db2.gz JOJISYWGGYAOFS-LPYMAVHISA-N -1 1 472.479 3.564 40 30 JHEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccccc2)cc1OC ZINC000013425481 555399649 /nfs/dbraw/zinc/39/96/49/555399649.db2.gz SQRVFRXLTAGYPW-QFIPXVFZSA-N -1 1 453.491 3.927 40 30 JHEBMM O=C(C=C([O-])C(=O)Nc1cccc([N+](=O)[O-])c1)c1ccccc1NC1=CC(=O)C(=O)c2ccccc21 ZINC000102946496 569829735 /nfs/dbraw/zinc/82/97/35/569829735.db2.gz PUXUSCGZHRZRQN-UHFFFAOYSA-N -1 1 483.436 3.594 40 30 JHEBMM O=[N+]([O-])c1ccc(N=NCc2cc(Br)cc(I)c2[O-])nc1 ZINC000408750945 570034208 /nfs/dbraw/zinc/03/42/08/570034208.db2.gz UKBZGNSYHREIPD-FZSIALSZSA-N -1 1 463.029 3.509 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Br)cc2)C(=O)[N-]C1=S ZINC000408901350 570068674 /nfs/dbraw/zinc/06/86/74/570068674.db2.gz DKHLRQXKTXDVAL-SFQUDFHCSA-N -1 1 457.349 3.841 40 30 JHEBMM O=C([O-])c1cc(/N=C\c2cc(Br)cc(I)c2O)ccc1O ZINC000409099475 570127842 /nfs/dbraw/zinc/12/78/42/570127842.db2.gz SWKYGHMTQLPASB-FMQZQXMHSA-N -1 1 462.037 3.914 40 30 JHEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccc(O)cc1O ZINC000012601161 195046579 /nfs/dbraw/zinc/04/65/79/195046579.db2.gz JJXNRFSGEUXPMX-SRZZPIQSSA-N -1 1 462.871 3.906 40 30 JHEBMM N#Cc1ccccc1COc1c(Br)cc(/C=C2/NC(=O)[N-]C2=O)cc1Br ZINC000409048141 570109234 /nfs/dbraw/zinc/10/92/34/570109234.db2.gz QLNLMDARFSPTTC-VIZOYTHASA-N -1 1 477.112 3.843 40 30 JHEBMM CC(=NNc1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000020159889 555677040 /nfs/dbraw/zinc/67/70/40/555677040.db2.gz LSHCZTIFCHKFBH-BHGWPJFGSA-N -1 1 482.551 3.702 40 30 JHEBMM Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc([O-])c(I)c1)CCCC3 ZINC000408719589 570026319 /nfs/dbraw/zinc/02/63/19/570026319.db2.gz XZLDPHBSEJQYRF-AWQFTUOYSA-N -1 1 465.316 3.838 40 30 JHEBMM O=C([O-])c1cc(NC=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1Cl ZINC000408741099 570032166 /nfs/dbraw/zinc/03/21/66/570032166.db2.gz KDOLPAPJOGZGAN-OOMAIKSQSA-N -1 1 480.727 3.567 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(F)cc1 ZINC000408902707 570069579 /nfs/dbraw/zinc/06/95/79/570069579.db2.gz QFZHLONESJGWON-DEDYPNTBSA-N -1 1 466.534 3.955 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[N-]C1=S ZINC000408903142 570069634 /nfs/dbraw/zinc/06/96/34/570069634.db2.gz PWIDGQAASJTNQB-LICLKQGHSA-N -1 1 482.359 3.712 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[N-]C1=S ZINC000408903459 570069958 /nfs/dbraw/zinc/06/99/58/570069958.db2.gz YFFJMQOHDKBNBZ-WOJGMQOQSA-N -1 1 482.359 3.712 40 30 JHEBMM CCCCCCCCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000408538891 570191142 /nfs/dbraw/zinc/19/11/42/570191142.db2.gz QZFPOIMHUKJAIU-UHFFFAOYSA-N -1 1 453.333 3.946 40 30 JHEBMM CCCCCCCCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000408538891 570191143 /nfs/dbraw/zinc/19/11/43/570191143.db2.gz QZFPOIMHUKJAIU-UHFFFAOYSA-N -1 1 453.333 3.946 40 30 JHEBMM CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000009263247 520624819 /nfs/dbraw/zinc/62/48/19/520624819.db2.gz LAZQFRRQYOVZEG-YLFIDVRWSA-N -1 1 450.152 3.848 40 30 JHEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCC#N)c(OC)c3)C(=O)[O-])n2)c1 ZINC000408633350 569984470 /nfs/dbraw/zinc/98/44/70/569984470.db2.gz MQIDYQQJZPAROC-OCKHKDLRSA-N -1 1 468.491 3.618 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)c(C)c3)c2C)C(=O)[N-]C1=S ZINC000408901951 570068946 /nfs/dbraw/zinc/06/89/46/570068946.db2.gz CUKSRGIPINTIQU-GZTJUZNOSA-N -1 1 458.381 3.978 40 30 JHEBMM CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000408931643 570080245 /nfs/dbraw/zinc/08/02/45/570080245.db2.gz OKQGFCPBIVGTKW-DZHOKGPDSA-N -1 1 457.464 3.940 40 30 JHEBMM COC(=O)N=C([N-]C(=O)OC)Nc1ccc(NC(=O)c2cc(Cl)ccc2O)c(Cl)c1 ZINC000003211005 522746823 /nfs/dbraw/zinc/74/68/23/522746823.db2.gz TZZVECMSDUHQMA-UHFFFAOYSA-N -1 1 455.254 3.842 40 30 JHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc4c(c3)OCCO4)c([N+](=O)[O-])c2)cc1 ZINC000009539582 524691340 /nfs/dbraw/zinc/69/13/40/524691340.db2.gz WYAXDHJGOUPKMD-OEAKJJBVSA-N -1 1 484.490 3.621 40 30 JHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC)cc3OC)c([N+](=O)[O-])c2)cc1 ZINC000009613273 555448475 /nfs/dbraw/zinc/44/84/75/555448475.db2.gz RUBISEUJXOQOEA-OEAKJJBVSA-N -1 1 486.506 3.867 40 30 JHEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCc3ccccc3C)c(OC)c1)CC(=O)N2 ZINC000013567343 555504662 /nfs/dbraw/zinc/50/46/62/555504662.db2.gz WSDJYPFWHCKPQM-SFHVURJKSA-N -1 1 461.543 3.865 40 30 JHEBMM C=CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Br ZINC000408903170 570069747 /nfs/dbraw/zinc/06/97/47/570069747.db2.gz QGZHBUGZQQLFBE-XFFZJAGNSA-N -1 1 486.185 3.589 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1 ZINC000408913587 570074154 /nfs/dbraw/zinc/07/41/54/570074154.db2.gz MGSUXNBULFAILH-XDHOZWIPSA-N -1 1 481.530 3.558 40 30 JHEBMM COc1cc(/C=N/[O-])cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409070629 570118076 /nfs/dbraw/zinc/11/80/76/570118076.db2.gz CZXPECIIZDRVJL-CAOOACKPSA-N -1 1 467.668 3.529 40 30 JHEBMM CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(I)c1 ZINC000409276148 570189870 /nfs/dbraw/zinc/18/98/70/570189870.db2.gz OEALTECZCICCIO-UHFFFAOYSA-N -1 1 498.118 3.914 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Br)cc3F)c2C)C(=O)[N-]C1=S ZINC000408902512 570069430 /nfs/dbraw/zinc/06/94/30/570069430.db2.gz ITDPNBCOWSWOFG-OQLLNIDSSA-N -1 1 462.344 3.808 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 ZINC000408908002 570071459 /nfs/dbraw/zinc/07/14/59/570071459.db2.gz AFXDBPQWKVVILO-XDHOZWIPSA-N -1 1 454.523 3.788 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000409069986 570117899 /nfs/dbraw/zinc/11/78/99/570117899.db2.gz BWFPQSJDHKJQNT-UHFFFAOYSA-N -1 1 456.951 3.961 40 30 JHEBMM C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000059136389 195391584 /nfs/dbraw/zinc/39/15/84/195391584.db2.gz MRTKLGVNAFPBLX-XNTDXEJSSA-N -1 1 470.478 3.698 40 30 JHEBMM C=CCN1c2ccccc2[C@@]2(OCc3ccccc3N2C(=O)CSc2nc(C)cc(=O)[n-]2)C1=O ZINC000010157844 518877161 /nfs/dbraw/zinc/87/71/61/518877161.db2.gz OARGGUCUWQTSFM-RUZDIDTESA-N -1 1 474.542 3.532 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2)C(=O)[N-]C1=S ZINC000408901883 570068873 /nfs/dbraw/zinc/06/88/73/570068873.db2.gz IITNIVWVKYWEFY-SFQUDFHCSA-N -1 1 457.349 3.841 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)[N-]C1=S ZINC000408902258 570069234 /nfs/dbraw/zinc/06/92/34/570069234.db2.gz MOMUQNKNOYWYJU-GZTJUZNOSA-N -1 1 475.339 3.980 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)[N-]C1=S ZINC000408902337 570069258 /nfs/dbraw/zinc/06/92/58/570069258.db2.gz NBZPVGGNFCHJFO-LFIBNONCSA-N -1 1 475.339 3.980 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000408911080 570072777 /nfs/dbraw/zinc/07/27/77/570072777.db2.gz MTWIUTJOGPWZIU-WOJGMQOQSA-N -1 1 456.951 3.913 40 30 JHEBMM COc1cc(/C=N/[O-])cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000409085315 570122983 /nfs/dbraw/zinc/12/29/83/570122983.db2.gz ODZDCYOXGARZOQ-FRKPEAEDSA-N -1 1 459.152 3.717 40 30 JHEBMM CCCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(Cl)cc3)[n-]2)s1 ZINC000020595764 520571617 /nfs/dbraw/zinc/57/16/17/520571617.db2.gz FFVHHUZGOQNDTE-QGMBQPNBSA-N -1 1 469.021 3.989 40 30 JHEBMM COc1ccccc1[N-]N=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2OC)C1=O ZINC000104142319 569841896 /nfs/dbraw/zinc/84/18/96/569841896.db2.gz NZEPVKHIFILLAI-QLYXXIJNSA-N -1 1 460.515 3.837 40 30 JHEBMM CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000100248900 569756200 /nfs/dbraw/zinc/75/62/00/569756200.db2.gz LAZQFRRQYOVZEG-SBHASDIQSA-N -1 1 450.152 3.848 40 30 JHEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3cc(C)cc([N+](=O)[O-])c3C)o2)cc1 ZINC000408720828 570026495 /nfs/dbraw/zinc/02/64/95/570026495.db2.gz DYZGDNNYJVITMT-ROTLSHHCSA-N -1 1 499.491 3.835 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)[N-]C1=S ZINC000408903812 570070182 /nfs/dbraw/zinc/07/01/82/570070182.db2.gz ZULACGCBOLTUFS-XNTDXEJSSA-N -1 1 475.339 3.980 40 30 JHEBMM C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCc3ccccc3C)c(OC)c1)CC(=O)N2 ZINC000013567344 555504727 /nfs/dbraw/zinc/50/47/27/555504727.db2.gz WSDJYPFWHCKPQM-GOSISDBHSA-N -1 1 461.543 3.865 40 30 JHEBMM CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000028295065 556330307 /nfs/dbraw/zinc/33/03/07/556330307.db2.gz GTOZDWJBFDBPIP-CBVHTYNASA-N -1 1 470.532 3.788 40 30 JHEBMM CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OC(=O)C[C@@H]1SC(=O)[N-]C1=O ZINC000028295065 556330310 /nfs/dbraw/zinc/33/03/10/556330310.db2.gz GTOZDWJBFDBPIP-CBVHTYNASA-N -1 1 470.532 3.788 40 30 JHEBMM O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[n-]c(N3CCOCC3)nc1N2 ZINC000019820044 556388765 /nfs/dbraw/zinc/38/87/65/556388765.db2.gz ITXWWRBKTIUGOH-JOCHJYFZSA-N -1 1 470.529 3.963 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccccc1C#N ZINC000408902728 570069588 /nfs/dbraw/zinc/06/95/88/570069588.db2.gz QNMALJCVMWHEIJ-FYJGNVAPSA-N -1 1 473.554 3.687 40 30 JHEBMM C#CCOc1ccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1OC ZINC000408635084 569985554 /nfs/dbraw/zinc/98/55/54/569985554.db2.gz YQDAJVJNPZGEHX-JMIUGGIZSA-N -1 1 467.503 3.727 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902156 570069120 /nfs/dbraw/zinc/06/91/20/570069120.db2.gz KZJVUEMRHFQKER-ZMTLZGASSA-N -1 1 467.385 3.838 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(O[C@@H](C)CC)cc2Br)C(=O)[N-]C1=S ZINC000408903524 570070003 /nfs/dbraw/zinc/07/00/03/570070003.db2.gz ZCHWFFRJOTUORA-IGVUGNCQSA-N -1 1 467.385 3.838 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903604 570070018 /nfs/dbraw/zinc/07/00/18/570070018.db2.gz UFAHFLTUWOYRRB-CXUHLZMHSA-N -1 1 487.921 3.649 40 30 JHEBMM CCOc1cc(/C=N/[O-])cc(I)c1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409067011 570116787 /nfs/dbraw/zinc/11/67/87/570116787.db2.gz NHBRUPJZKSMSTD-GIJQJNRQSA-N -1 1 481.695 3.919 40 30 JHEBMM C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000016195379 519126204 /nfs/dbraw/zinc/12/62/04/519126204.db2.gz MRTKLGVNAFPBLX-GDNBJRDFSA-N -1 1 470.478 3.698 40 30 JHEBMM Cc1nnc(NN=C(C([O-])=C(C#N)c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)n1N ZINC000008653123 526352842 /nfs/dbraw/zinc/35/28/42/526352842.db2.gz UMISVUAVIQYMBX-UHSMJDOASA-N -1 1 467.320 3.559 40 30 JHEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1cccc(O)c1O ZINC000012311784 527339525 /nfs/dbraw/zinc/33/95/25/527339525.db2.gz OLHRVNJBTOJALA-SRZZPIQSSA-N -1 1 462.871 3.906 40 30 JHEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000009662288 555367797 /nfs/dbraw/zinc/36/77/97/555367797.db2.gz BVBVKIMRHPYEIY-OEAKJJBVSA-N -1 1 486.506 3.867 40 30 JHEBMM COc1ccc(C(=O)C2C(=O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccccc2)cc1OC ZINC000013425480 555399707 /nfs/dbraw/zinc/39/97/07/555399707.db2.gz SQRVFRXLTAGYPW-JOCHJYFZSA-N -1 1 453.491 3.927 40 30 JHEBMM Cc1ccc(NC(=O)CSc2nc(N=NCc3cccc([N+](=O)[O-])c3)n[n-]2)c(Br)c1 ZINC000020356957 555787132 /nfs/dbraw/zinc/78/71/32/555787132.db2.gz POYSWMPHXRTBEF-AWQFTUOYSA-N -1 1 490.343 3.961 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902515 570069404 /nfs/dbraw/zinc/06/94/04/570069404.db2.gz IUJXYDGOOPGSEM-MHWRWJLKSA-N -1 1 475.339 3.980 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000408903240 570069838 /nfs/dbraw/zinc/06/98/38/570069838.db2.gz WERVFUBBJWRRSV-DEDYPNTBSA-N -1 1 493.541 3.724 40 30 JHEBMM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1)S(C)(=O)=O ZINC000014153694 555710014 /nfs/dbraw/zinc/71/00/14/555710014.db2.gz RNGXOOJGGPIKSV-UHFFFAOYSA-N -1 1 485.587 3.692 40 30 JHEBMM CCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000012537992 556011312 /nfs/dbraw/zinc/01/13/12/556011312.db2.gz PVYHZQVGZSMFMZ-OEAKJJBVSA-N -1 1 484.490 3.939 40 30 JHEBMM O=[N+]([O-])c1cccnc1N=NCc1cc(Br)cc(I)c1[O-] ZINC000096624562 569742726 /nfs/dbraw/zinc/74/27/26/569742726.db2.gz QLEJJDZUVPJFPY-SOFYXZRVSA-N -1 1 463.029 3.509 40 30 JHEBMM Fc1ccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCOCC4)n3)o2)c(F)c1 ZINC000408600832 569968819 /nfs/dbraw/zinc/96/88/19/569968819.db2.gz GLFPLIVZKRSCKH-JFLMPSFJSA-N -1 1 477.475 3.858 40 30 JHEBMM Cc1ccc(NN=c2[n-]c3nonc3nc2N=NCc2ccc(-c3cc([N+](=O)[O-])c(C)cc3C)o2)cc1 ZINC000408721463 570026828 /nfs/dbraw/zinc/02/68/28/570026828.db2.gz QZDOWKZAENFLKB-ROTLSHHCSA-N -1 1 499.491 3.835 40 30 JHEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902273 570069246 /nfs/dbraw/zinc/06/92/46/570069246.db2.gz GRXYMRUZDDDFFH-GZTJUZNOSA-N -1 1 487.375 3.849 40 30 JHEBMM CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O ZINC000028295067 556330222 /nfs/dbraw/zinc/33/02/22/556330222.db2.gz GTOZDWJBFDBPIP-ZTBJCTOSSA-N -1 1 470.532 3.788 40 30 JHEBMM CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OC(=O)C[C@H]1SC(=O)[N-]C1=O ZINC000028295067 556330228 /nfs/dbraw/zinc/33/02/28/556330228.db2.gz GTOZDWJBFDBPIP-ZTBJCTOSSA-N -1 1 470.532 3.788 40 30 JHEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 ZINC000408912396 570073388 /nfs/dbraw/zinc/07/33/88/570073388.db2.gz QPJZUJWJWATVFK-DEDYPNTBSA-N -1 1 450.560 3.958 40 30 JHEBMM COc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000012537662 556010833 /nfs/dbraw/zinc/01/08/33/556010833.db2.gz NZRMCQKTADODAM-LPYMAVHISA-N -1 1 470.463 3.548 40 30 JHEBMM C=CCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2[O-])C1=O ZINC000409104883 570129773 /nfs/dbraw/zinc/12/97/73/570129773.db2.gz KPQWBTZILXKOJR-YHYXMXQVSA-N -1 1 466.094 3.982 40 30 JHEBMM