smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc3oc(-c4ccccc4Br)nc3c2)c1 ZINC000003208235 194239371 /nfs/dbraw/zinc/23/93/71/194239371.db2.gz NMGBRYLCOAPFJD-LGJNPRDNSA-N -1 1 488.297 6.775 40 30 JKEBMM CCOc1ccc(O)c(/C(CCCCCCCC/C(=N\O)c2cc(OCC)ccc2O)=N/[O-])c1 ZINC000016689303 521141663 /nfs/dbraw/zinc/14/16/63/521141663.db2.gz REPLXEDGLHFAMO-LMCGJEQXSA-N -1 1 472.582 6.073 40 30 JKEBMM COc1ccc(O)c(/C(CCCCCCCCCC/C(=N\O)c2cc(OC)ccc2O)=N/[O-])c1 ZINC000016215182 524724421 /nfs/dbraw/zinc/72/44/21/524724421.db2.gz SGBUTGIYPNGESQ-LMCGJEQXSA-N -1 1 472.582 6.073 40 30 JKEBMM Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1cc(Cc2ccccc2)cc(Br)c1[O-] ZINC000016311750 525824824 /nfs/dbraw/zinc/82/48/24/525824824.db2.gz VGZSXYVALZXHIO-OCSSWDANSA-N -1 1 496.408 7.348 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000016480926 526323841 /nfs/dbraw/zinc/32/38/41/526323841.db2.gz GCGXALQOBBLFAA-WPWMEQJKSA-N -1 1 465.391 5.328 40 30 JKEBMM N=C1N=C(c2ccccc2)/C(=N\Nc2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)S1 ZINC000009507605 526839860 /nfs/dbraw/zinc/83/98/60/526839860.db2.gz TZKBIZJJOPOFMK-RPEWCTTMSA-N -1 1 469.979 5.037 40 30 JKEBMM Cn1c2cc(Br)ccc2nc1/N=C/c1cc(Br)c2ccccc2c1[O-] ZINC000016363853 527093670 /nfs/dbraw/zinc/09/36/70/527093670.db2.gz PGTDRVINAFCIRK-LSHDLFTRSA-N -1 1 459.141 5.708 40 30 JKEBMM NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000016450142 527110876 /nfs/dbraw/zinc/11/08/76/527110876.db2.gz XJSDKPRMQDSJRF-BRJLIKDPSA-N -1 1 474.811 5.805 40 30 JKEBMM O=[N+]([O-])c1ccc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4ccc([N+](=O)[O-])cc4)c3)ccc2[O-])cc1 ZINC000003091153 527346156 /nfs/dbraw/zinc/34/61/56/527346156.db2.gz KDKVIEAZLGRZIB-LPHFKDDMSA-N -1 1 496.479 6.006 40 30 JKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccc(OC(F)F)cc1 ZINC000012537666 556010947 /nfs/dbraw/zinc/01/09/47/556010947.db2.gz KRFGHMSVBBMNDN-WYMPLXKRSA-N -1 1 496.879 5.096 40 30 JKEBMM CC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1 ZINC000016321519 556135134 /nfs/dbraw/zinc/13/51/34/556135134.db2.gz CLHGIBXECOSZAZ-DHRITJCHSA-N -1 1 457.755 6.108 40 30 JKEBMM CCSc1nc2ccc(/N=C\c3ccc([N-]S(=O)(=O)c4ccccc4)cc3O)cc2s1 ZINC000017125662 556220938 /nfs/dbraw/zinc/22/09/38/556220938.db2.gz OSGZJZDYUJJJIG-UCQKPKSFSA-N -1 1 469.613 5.665 40 30 JKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000027061675 556273261 /nfs/dbraw/zinc/27/32/61/556273261.db2.gz TYVIDFLHLGAGLP-OAQYLSRUSA-N -1 1 485.945 5.210 40 30 JKEBMM O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1)c1ccccc1 ZINC000018021197 556277254 /nfs/dbraw/zinc/27/72/54/556277254.db2.gz SERYNPDZLRAPAC-RDRPBHBLSA-N -1 1 485.381 6.748 40 30 JKEBMM CCCCCCCCCCCCCCCCCCN(C)C(=O)c1ccc2ccccc2c1[O-] ZINC000059662823 569607375 /nfs/dbraw/zinc/60/73/75/569607375.db2.gz HKEWSFCTVAPRHM-UHFFFAOYSA-N -1 1 453.711 8.879 40 30 JKEBMM [O-]C(C=C(CC(O)(C(F)(F)F)C(F)(F)F)NCc1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000095698071 569728610 /nfs/dbraw/zinc/72/86/10/569728610.db2.gz YNJNIMFIEZUKSP-UHFFFAOYSA-N -1 1 479.261 5.119 40 30 JKEBMM O=C1c2cc(Br)cc(Br)c2[N-]/C1=C1\C=Cc2cc3ccccc3cc2C1=O ZINC000100643776 569766041 /nfs/dbraw/zinc/76/60/41/569766041.db2.gz WTGWKJZQIZBZBU-HMMYKYKNSA-N -1 1 481.143 6.137 40 30 JKEBMM COc1cc(/C=N\c2ccc(-c3nc4ccccc4o3)c([O-])c2)ccc1OCc1ccc(Cl)cc1 ZINC000100945001 569777192 /nfs/dbraw/zinc/77/71/92/569777192.db2.gz RZWOQRBXPIYBOZ-UHBFCERESA-N -1 1 484.939 7.192 40 30 JKEBMM CCCCCCCCCCCCCCS(=O)(=O)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000100959464 569777835 /nfs/dbraw/zinc/77/78/35/569777835.db2.gz FYOLRUAUKPMVSM-UHFFFAOYSA-N -1 1 492.125 8.014 40 30 JKEBMM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(C)cc(Br)c4[O-])c3)nc2c1 ZINC000038180039 569800247 /nfs/dbraw/zinc/80/02/47/569800247.db2.gz DGPMDQYQHARJSU-JZNDDVEWSA-N -1 1 463.375 7.535 40 30 JKEBMM Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109502992 569860554 /nfs/dbraw/zinc/86/05/54/569860554.db2.gz GUYGINPVKPBGKF-AUEPDCJTSA-N -1 1 468.263 5.636 40 30 JKEBMM Cc1cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c([O-])c([N+](=O)[O-])c1 ZINC000109503054 569860606 /nfs/dbraw/zinc/86/06/06/569860606.db2.gz PWYHGRGWRWBZCM-AUEPDCJTSA-N -1 1 468.263 5.636 40 30 JKEBMM C=CCN1C(=O)/C(=C/c2c(OCc3ccc(Cl)cc3Cl)ccc3ccccc32)C(=O)[N-]C1=S ZINC000222165195 569883873 /nfs/dbraw/zinc/88/38/73/569883873.db2.gz QPQPGUKEENRWMA-DEDYPNTBSA-N -1 1 497.403 5.538 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)c1 ZINC000408628155 569981377 /nfs/dbraw/zinc/98/13/77/569981377.db2.gz UZVIUMILJKMRNV-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2c(OCC#N)ccc3ccccc32)C(=O)[O-])n1 ZINC000408631221 569982821 /nfs/dbraw/zinc/98/28/21/569982821.db2.gz GIKLNBHJOQUMBP-BKUYFWCQSA-N -1 1 492.944 5.407 40 30 JKEBMM C=CCn1c(C)c(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])c2ccccc21 ZINC000408635003 569985506 /nfs/dbraw/zinc/98/55/06/569985506.db2.gz WKBAGVUQJPUHQK-MOSHPQCFSA-N -1 1 450.951 5.792 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1 ZINC000408680618 570012339 /nfs/dbraw/zinc/01/23/39/570012339.db2.gz OFNHKMFMJCEHNP-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM N#Cc1c(/N=C/c2ccc(O)cc2[O-])oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 ZINC000408719684 570026350 /nfs/dbraw/zinc/02/63/50/570026350.db2.gz PDORGIJKUFWUKW-IPBVOBEMSA-N -1 1 468.421 5.104 40 30 JKEBMM Cc1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3[O-])c2-c2ccccc2)cc1 ZINC000408729226 570028688 /nfs/dbraw/zinc/02/86/88/570028688.db2.gz ANOAZGFDPQMPQZ-UZWMFBFFSA-N -1 1 462.980 8.229 40 30 JKEBMM O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3[O-])c2-c2ccccc2)cc1 ZINC000408730773 570029000 /nfs/dbraw/zinc/02/90/00/570029000.db2.gz HTTKROGXDZHYCT-ZCTHSVRISA-N -1 1 493.950 7.829 40 30 JKEBMM C=CCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737409 570030733 /nfs/dbraw/zinc/03/07/33/570030733.db2.gz PJFBADYPCQVAGN-DQEYMECFSA-N -1 1 494.595 5.531 40 30 JKEBMM C=CCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737412 570030793 /nfs/dbraw/zinc/03/07/93/570030793.db2.gz PJFBADYPCQVAGN-RPBOFIJWSA-N -1 1 494.595 5.531 40 30 JKEBMM C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000408871803 570059934 /nfs/dbraw/zinc/05/99/34/570059934.db2.gz XKNFYFMPZRAJNW-SZLYMPMWSA-N -1 1 471.420 6.337 40 30 JKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408901943 570068954 /nfs/dbraw/zinc/06/89/54/570068954.db2.gz CRKOAXOVIVVGTN-YBFXNURJSA-N -1 1 497.403 5.538 40 30 JKEBMM C=CCN1C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccccc3)c2-c2ccccc2)C(=O)[N-]C1=S ZINC000408903597 570069963 /nfs/dbraw/zinc/06/99/63/570069963.db2.gz UBNGDIIZTBINLI-PLRJNAJWSA-N -1 1 489.600 5.624 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408934981 570081129 /nfs/dbraw/zinc/08/11/29/570081129.db2.gz BWATZZAUYMBXGN-QFCIWXFXSA-N -1 1 489.413 7.131 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408934980 570081149 /nfs/dbraw/zinc/08/11/49/570081149.db2.gz BWATZZAUYMBXGN-MBZYMXRXSA-N -1 1 489.413 7.131 40 30 JKEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409095105 570126307 /nfs/dbraw/zinc/12/63/07/570126307.db2.gz HESCNPLFFSYWRS-VPUKRXIYSA-N -1 1 493.869 5.876 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)o2)n1 ZINC000409098634 570127556 /nfs/dbraw/zinc/12/75/56/570127556.db2.gz QVSICVZKKJIVPV-KWRYHKOTSA-N -1 1 452.605 6.070 40 30 JKEBMM O=C([O-])c1cccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2Br)c1 ZINC000409107406 570130707 /nfs/dbraw/zinc/13/07/07/570130707.db2.gz RQBJJETWRDHNJF-YPXUMCKCSA-N -1 1 494.267 5.586 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C#N)CCCC3)n1 ZINC000409108256 570131133 /nfs/dbraw/zinc/13/11/33/570131133.db2.gz SVFGYEBSQMVNDR-FOKLQQMPSA-N -1 1 451.533 5.113 40 30 JKEBMM Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=Nc3ccc([O-])c(-c4nc5ccccc5o4)c3)=C2)cc1C ZINC000257345399 570151940 /nfs/dbraw/zinc/15/19/40/570151940.db2.gz FLVFFZKLYUWZFA-JVHRWUPNSA-N -1 1 462.509 7.689 40 30 JKEBMM O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc([O-])c(Cl)c1 ZINC000409285850 570192513 /nfs/dbraw/zinc/19/25/13/570192513.db2.gz XTLKPTPESHHNAR-UHFFFAOYSA-N -1 1 494.732 5.813 40 30 JKEBMM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc([O-])c(Cl)c1 ZINC000409306308 570197994 /nfs/dbraw/zinc/19/79/94/570197994.db2.gz ZISYZMMAHXYZRA-UHFFFAOYSA-N -1 1 460.759 5.448 40 30 JKEBMM Cc1ccc2oc(-c3ccc(Cl)c(/N=C/c4c([O-])ccc5cc([N+](=O)[O-])ccc54)c3)nc2c1 ZINC000003191046 194236938 /nfs/dbraw/zinc/23/69/38/194236938.db2.gz WVPPUBLIZAQNMM-UVHMKAGCSA-N -1 1 457.873 6.974 40 30 JKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc2ccccc2c1 ZINC000033383683 518453179 /nfs/dbraw/zinc/45/31/79/518453179.db2.gz DVIBFNVBXNJNPI-QQXSKIMKSA-N -1 1 494.960 6.038 40 30 JKEBMM CCCCCCOc1ccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000012042805 520108891 /nfs/dbraw/zinc/10/88/91/520108891.db2.gz TYKXIBWPSAVNAZ-FQEVSTJZSA-N -1 1 483.634 6.013 40 30 JKEBMM Cc1ccc(S(=O)(=O)N/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000016310059 525514228 /nfs/dbraw/zinc/51/42/28/525514228.db2.gz SSTCDOPCKCOCLF-ZMOGYAJESA-N -1 1 493.810 5.020 40 30 JKEBMM Cc1ccc(C(=O)/C=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c2ccccc12 ZINC000016291434 526015260 /nfs/dbraw/zinc/01/52/60/526015260.db2.gz QMBTYXPBHXHCCY-ACCUITESSA-N -1 1 491.812 7.757 40 30 JKEBMM O=[N+]([O-])c1ccc(CSc2nnc(NN=Cc3ccccc3OCc3ccccc3Cl)[n-]2)cc1 ZINC000009695148 527354530 /nfs/dbraw/zinc/35/45/30/527354530.db2.gz GNBPOGNCHAZSQI-DHRITJCHSA-N -1 1 494.964 5.684 40 30 JKEBMM CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102722073 534984752 /nfs/dbraw/zinc/98/47/52/534984752.db2.gz RLCGFGLESMXZQU-SSBOKUKZSA-N -1 1 498.623 6.477 40 30 JKEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccccc4s3)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000006406782 554533698 /nfs/dbraw/zinc/53/36/98/554533698.db2.gz KDDIIWGMQOXPBG-JOCHJYFZSA-N -1 1 470.506 5.116 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)ccc1OC ZINC000014397731 555803674 /nfs/dbraw/zinc/80/36/74/555803674.db2.gz WNLGYXAKZHEKFQ-UHFFFAOYSA-N -1 1 456.951 5.130 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/C12CC3CC(CC(C3)C1)C2 ZINC000022565903 555936169 /nfs/dbraw/zinc/93/61/69/555936169.db2.gz LCGVMPUCWMAKPE-MZJWZYIUSA-N -1 1 458.827 6.787 40 30 JKEBMM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(C)cc(Br)c4[O-])cc3)nc2c1 ZINC000022572018 555937783 /nfs/dbraw/zinc/93/77/83/555937783.db2.gz IOBKROATPTUXDB-JZNDDVEWSA-N -1 1 463.375 7.535 40 30 JKEBMM O=C1CCCC2=C1[C@@H](c1ccc(Oc3ccccc3)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000019820024 556388469 /nfs/dbraw/zinc/38/84/69/556388469.db2.gz VQAPBTUSZWAVOW-HSZRJFAPSA-N -1 1 468.557 5.117 40 30 JKEBMM O=C1CCCC2=C1[C@H](c1ccc(Oc3ccccc3)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000019820026 556388569 /nfs/dbraw/zinc/38/85/69/556388569.db2.gz VQAPBTUSZWAVOW-QHCPKHFHSA-N -1 1 468.557 5.117 40 30 JKEBMM CN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@@H]2N([O-])C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000033782261 569634767 /nfs/dbraw/zinc/63/47/67/569634767.db2.gz VLBYFCRUNOPIOJ-QRAWFLTRSA-N -1 1 478.043 5.102 40 30 JKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1 ZINC000038162719 569799765 /nfs/dbraw/zinc/79/97/65/569799765.db2.gz UZPYUAYZUXJRHD-OPEKNORGSA-N -1 1 469.722 5.668 40 30 JKEBMM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000109502505 569860621 /nfs/dbraw/zinc/86/06/21/569860621.db2.gz GTPYUCLXSJETSS-PGGKNCGUSA-N -1 1 478.129 6.726 40 30 JKEBMM CO[C@]1(/C(C)=N/[O-])[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921047 569863617 /nfs/dbraw/zinc/86/36/17/569863617.db2.gz GXDRQKRSEWVQDF-LIIDKRSJSA-N -1 1 481.633 5.381 40 30 JKEBMM Fc1ccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c(F)c1 ZINC000408600207 569968385 /nfs/dbraw/zinc/96/83/85/569968385.db2.gz AHUZHZGMWKOAMH-LQKURTRISA-N -1 1 475.503 5.012 40 30 JKEBMM C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)cc1 ZINC000408603126 569969781 /nfs/dbraw/zinc/96/97/81/569969781.db2.gz FMANPUUWAWHASQ-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)cc1 ZINC000408623781 569979441 /nfs/dbraw/zinc/97/94/41/569979441.db2.gz STXRVSGNELDDSB-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000408695249 570017667 /nfs/dbraw/zinc/01/76/67/570017667.db2.gz PLHHAVIBICIECD-UHFFFAOYSA-N -1 1 487.375 5.067 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000408695468 570017795 /nfs/dbraw/zinc/01/77/95/570017795.db2.gz QCMGWTONSJVERC-UHFFFAOYSA-N -1 1 476.476 5.323 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)ccc1OC ZINC000408705619 570024698 /nfs/dbraw/zinc/02/46/98/570024698.db2.gz KCESNXJFVGRLCN-UHFFFAOYSA-N -1 1 470.978 5.439 40 30 JKEBMM COc1c([O-])cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1Br ZINC000408728892 570028628 /nfs/dbraw/zinc/02/86/28/570028628.db2.gz WCOGGVVMAYHANW-RWPZCVJISA-N -1 1 473.326 6.713 40 30 JKEBMM [O-]c1ccc(Cl)cc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000408732257 570029466 /nfs/dbraw/zinc/02/94/66/570029466.db2.gz QDMKQYNFWSJAFH-BIZUNTBRSA-N -1 1 483.398 8.574 40 30 JKEBMM C=CCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737411 570030739 /nfs/dbraw/zinc/03/07/39/570030739.db2.gz PJFBADYPCQVAGN-LOSJGSFVSA-N -1 1 494.595 5.531 40 30 JKEBMM Cc1cc(N=C2NC(=O)/C(=C/c3ccc([O-])c(Br)c3)S2)cc(C)c1Br ZINC000408757287 570035762 /nfs/dbraw/zinc/03/57/62/570035762.db2.gz YARYYNDWNTUIPD-NVNXTCNLSA-N -1 1 482.197 5.426 40 30 JKEBMM O=C(NCc1ccco1)c1c2c(sc1/N=C\c1ccc([O-])c(Br)c1)CCCC2 ZINC000408844256 570054217 /nfs/dbraw/zinc/05/42/17/570054217.db2.gz BQVDSLPKXHLFPY-MYKKPKGFSA-N -1 1 459.365 5.369 40 30 JKEBMM O=C(Nc1ccccc1)c1c(/N=C\c2ccc([O-])c(Br)c2)sc2c1CCCC2 ZINC000408853074 570055821 /nfs/dbraw/zinc/05/58/21/570055821.db2.gz PMOQUWJEJXASIQ-CFRMEGHHSA-N -1 1 455.377 6.098 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408937678 570081908 /nfs/dbraw/zinc/08/19/08/570081908.db2.gz JJCUGLOBQSBTSO-WJDUCIJSSA-N -1 1 475.386 6.740 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408938122 570082049 /nfs/dbraw/zinc/08/20/49/570082049.db2.gz KLAYAOBTDJNTBF-PRZWFUNJSA-N -1 1 458.989 7.330 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408941361 570082629 /nfs/dbraw/zinc/08/26/29/570082629.db2.gz PGDBTKFKSIBQPB-ROXLPIEOSA-N -1 1 489.413 7.049 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408941356 570082662 /nfs/dbraw/zinc/08/26/62/570082662.db2.gz PGDBTKFKSIBQPB-PNFWVAELSA-N -1 1 489.413 7.049 40 30 JKEBMM CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(Cl)c1[O-] ZINC000408971735 570088851 /nfs/dbraw/zinc/08/88/51/570088851.db2.gz KMPGMVBDUQWYPI-LQKURTRISA-N -1 1 483.033 7.168 40 30 JKEBMM COc1cc(/C=N/c2nc(-c3ccc(C4CCCCC4)cc3)cs2)cc(Br)c1[O-] ZINC000408975940 570089819 /nfs/dbraw/zinc/08/98/19/570089819.db2.gz DBUOTFCBIPPBNZ-DHRITJCHSA-N -1 1 471.420 7.085 40 30 JKEBMM [O-]/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Br)cc1 ZINC000409047870 570109198 /nfs/dbraw/zinc/10/91/98/570109198.db2.gz PWIZQMSFCCEZNJ-CNHKJKLMSA-N -1 1 463.951 5.361 40 30 JKEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409095541 570126548 /nfs/dbraw/zinc/12/65/48/570126548.db2.gz BKMVKVKQKPOJIM-ORBVJSQLSA-N -1 1 479.842 5.486 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3cccnc3)CCCC4)o2)n1 ZINC000409105637 570130008 /nfs/dbraw/zinc/13/00/08/570130008.db2.gz LKQZGGRCCVDVHC-LGJNPRDNSA-N -1 1 491.598 5.573 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C#N)CCCC4)cc2Br)n1 ZINC000409105990 570130117 /nfs/dbraw/zinc/13/01/17/570130117.db2.gz PVRXFUSNWQDUMI-LSFURLLWSA-N -1 1 475.393 5.560 40 30 JKEBMM [O-]c1cc(Cl)ccc1/N=C\c1ccc(OCc2ccc(Br)cc2Br)cc1 ZINC000409187836 570160980 /nfs/dbraw/zinc/16/09/80/570160980.db2.gz UVUIBCXXUMFJQB-MYKKPKGFSA-N -1 1 495.598 6.900 40 30 JKEBMM C=CCc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl ZINC000409189528 570161460 /nfs/dbraw/zinc/16/14/60/570161460.db2.gz HLNHMQOKAHKWGX-FYJGNVAPSA-N -1 1 485.993 5.691 40 30 JKEBMM C=CCc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl ZINC000409189528 570161462 /nfs/dbraw/zinc/16/14/62/570161462.db2.gz HLNHMQOKAHKWGX-FYJGNVAPSA-N -1 1 485.993 5.691 40 30 JKEBMM O=[N+]([O-])c1cc(C=Nc2ccc3nc(-c4ccc(Cl)cc4Cl)[nH]c3c2)c([O-])c([N+](=O)[O-])c1 ZINC000003146200 194231938 /nfs/dbraw/zinc/23/19/38/194231938.db2.gz HCIMDRKKXGPCBZ-NUGSKGIGSA-N -1 1 472.244 5.809 40 30 JKEBMM O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)cc2Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012621799 195057307 /nfs/dbraw/zinc/05/73/07/195057307.db2.gz ZLGPHRNDGISRGQ-FOKLQQMPSA-N -1 1 499.763 5.802 40 30 JKEBMM C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c([O-])c-3c2=O)OC1(C)C ZINC000015216702 518681529 /nfs/dbraw/zinc/68/15/29/518681529.db2.gz VBTMMYSERQFPPK-UHFFFAOYSA-N -1 1 488.580 6.852 40 30 biogenic,in-vitro JKEBMM C=CCOc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2Cl)cc1 ZINC000022514071 519039986 /nfs/dbraw/zinc/03/99/86/519039986.db2.gz FUJDCIYIFPFOPI-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM COc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1Br ZINC000016226567 523466398 /nfs/dbraw/zinc/46/63/98/523466398.db2.gz WTYKASBVVLJCMY-ZMOGYAJESA-N -1 1 475.180 6.267 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000016450147 526323978 /nfs/dbraw/zinc/32/39/78/526323978.db2.gz BIRTVIWRRFXPPU-OGLMXYFKSA-N -1 1 483.837 7.140 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000016480934 526324101 /nfs/dbraw/zinc/32/41/01/526324101.db2.gz GTUYAXRFIPVXSI-STBIYBPSSA-N -1 1 482.381 7.039 40 30 JKEBMM O=[N+]([O-])c1ccc(NCCC/N=C/c2cc(Cc3ccccc3Cl)cc(Cl)c2[O-])c(Cl)c1 ZINC000016450148 527363283 /nfs/dbraw/zinc/36/32/83/527363283.db2.gz JEJJQTLNMHOBFP-MZJWZYIUSA-N -1 1 492.790 6.773 40 30 JKEBMM CCCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000002259294 554120964 /nfs/dbraw/zinc/12/09/64/554120964.db2.gz RLCGFGLESMXZQU-AWCRTANDSA-N -1 1 498.623 6.477 40 30 JKEBMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000005923558 554496112 /nfs/dbraw/zinc/49/61/12/554496112.db2.gz MEZBAAHWLURJKJ-JOCHJYFZSA-N -1 1 468.336 6.175 40 30 JKEBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000008989801 554851326 /nfs/dbraw/zinc/85/13/26/554851326.db2.gz DRTXGJZZKUPLCY-NJMAKWBESA-N -1 1 451.345 5.963 40 30 JKEBMM Cc1cc(NN=Cc2ccccc2F)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000013548677 555490447 /nfs/dbraw/zinc/49/04/47/555490447.db2.gz FRXGDZRFXOCLMD-LSFURLLWSA-N -1 1 480.135 5.268 40 30 JKEBMM N#Cc1c2c(sc1/N=C/c1cc(I)ccc1[O-])CN(Cc1ccccc1)CC2 ZINC000019832524 555505998 /nfs/dbraw/zinc/50/59/98/555505998.db2.gz VMHZTEWXBFZZDB-BRJLIKDPSA-N -1 1 499.377 5.239 40 30 JKEBMM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(C)cc(Br)c4[O-])cc3)nc2c1 ZINC000022572013 555937721 /nfs/dbraw/zinc/93/77/21/555937721.db2.gz IOBKROATPTUXDB-NKZWWHGNSA-N -1 1 463.375 7.535 40 30 JKEBMM COc1ccc(CC(C)N=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 ZINC000012562835 556057276 /nfs/dbraw/zinc/05/72/76/556057276.db2.gz KIAUZHUIFICXBH-BUVRLJJBSA-N -1 1 488.953 5.088 40 30 JKEBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1N/N=C1/SC(=N)N=C1c1ccccc1 ZINC000013134690 556364318 /nfs/dbraw/zinc/36/43/18/556364318.db2.gz LWRSINMTWYSUEK-AMSVVNAJSA-N -1 1 484.006 5.345 40 30 JKEBMM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1OC ZINC000032115044 556421927 /nfs/dbraw/zinc/42/19/27/556421927.db2.gz PXUMALXEJKAWAH-OGLMXYFKSA-N -1 1 495.417 6.633 40 30 JKEBMM CCCCCCCCCCCCOC(=O)NC(=S)[N-]c1ccc(Nc2ccccc2)cc1 ZINC000100000839 569751203 /nfs/dbraw/zinc/75/12/03/569751203.db2.gz IYAUFIDLAQFQIP-UHFFFAOYSA-N -1 1 455.668 7.774 40 30 JKEBMM CCCCCCCCCCCCCCCc1c(N[C@](C)(CC)[P@H](=O)[O-])c(=O)n(C)n1C ZINC000104192265 569842682 /nfs/dbraw/zinc/84/26/82/569842682.db2.gz JRIZPGDZGMBFIZ-DEOSSOPVSA-N -1 1 457.640 6.363 40 30 JKEBMM CCCCCCCCCc1cc(=O)n(-c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)[n-]1 ZINC000104139700 569841784 /nfs/dbraw/zinc/84/17/84/569841784.db2.gz BGRXWXGLIHSDDB-UHFFFAOYSA-N -1 1 455.624 5.745 40 30 JKEBMM O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000109502562 569860614 /nfs/dbraw/zinc/86/06/14/569860614.db2.gz JPXGDRNCPYGZDS-LSHDLFTRSA-N -1 1 454.236 5.327 40 30 JKEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cccc4Cl)s3)[C@H]2c2ccsc2)o1 ZINC000200767059 569873981 /nfs/dbraw/zinc/87/39/81/569873981.db2.gz RXZWCABGPCMBBF-KRWDZBQOSA-N -1 1 456.932 5.696 40 30 JKEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4c(cccc4Cl)s3)[C@@H]2c2ccsc2)o1 ZINC000200767025 569873985 /nfs/dbraw/zinc/87/39/85/569873985.db2.gz RXZWCABGPCMBBF-QGZVFWFLSA-N -1 1 456.932 5.696 40 30 JKEBMM C=CCn1c(C)c(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])c2ccccc21 ZINC000408632551 569983912 /nfs/dbraw/zinc/98/39/12/569983912.db2.gz RFRUZGCDQIOBTK-BKUYFWCQSA-N -1 1 480.977 5.801 40 30 JKEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)c1 ZINC000225790334 570021826 /nfs/dbraw/zinc/02/18/26/570021826.db2.gz UQYRUMIYPUPVRT-UHFFFAOYSA-N -1 1 487.002 5.130 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)ccc1OC ZINC000408705363 570024519 /nfs/dbraw/zinc/02/45/19/570024519.db2.gz DAUYRHWKMVHORN-UHFFFAOYSA-N -1 1 490.503 5.496 40 30 JKEBMM COc1cc(-c2nc3sc(C)c(C)c3c(=O)[n-]2)c(Br)cc1OCc1ccccc1C#N ZINC000408734735 570029955 /nfs/dbraw/zinc/02/99/55/570029955.db2.gz IXVBORNNKWUWKX-UHFFFAOYSA-N -1 1 496.386 5.903 40 30 JKEBMM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(I)c3[O-])S2)cc1 ZINC000408760185 570036619 /nfs/dbraw/zinc/03/66/19/570036619.db2.gz TZVMWUHSBOXPOI-NVNXTCNLSA-N -1 1 484.746 5.104 40 30 JKEBMM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000408871805 570059951 /nfs/dbraw/zinc/05/99/51/570059951.db2.gz XKNFYFMPZRAJNW-VPQZLOJSSA-N -1 1 471.420 6.337 40 30 JKEBMM [O-]c1ccc(/C=N/c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1I ZINC000408904160 570070303 /nfs/dbraw/zinc/07/03/03/570070303.db2.gz FRKVPUOFKFPTEP-AFUMVMLFSA-N -1 1 457.355 6.215 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408937677 570081933 /nfs/dbraw/zinc/08/19/33/570081933.db2.gz JJCUGLOBQSBTSO-UBPLPKOYSA-N -1 1 475.386 6.740 40 30 JKEBMM CCOc1cc(/C=N/[O-])cc(I)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000409093312 570125589 /nfs/dbraw/zinc/12/55/89/570125589.db2.gz ZXXPRECBDWGRDF-ODCIPOBUSA-N -1 1 496.179 5.217 40 30 JKEBMM C=CCc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409105092 570129929 /nfs/dbraw/zinc/12/99/29/570129929.db2.gz JDDQTHILIAWXQV-XAZZYMPDSA-N -1 1 499.489 5.951 40 30 JKEBMM FC(F)(F)c1ccccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCCC3)n2)o1 ZINC000409217919 570173332 /nfs/dbraw/zinc/17/33/32/570173332.db2.gz RQOPWGKTTUIXJO-MUFRIFMGSA-N -1 1 493.493 5.362 40 30 JKEBMM CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(Br)cc1[O-] ZINC000409218099 570173442 /nfs/dbraw/zinc/17/34/42/570173442.db2.gz YMZGPXPSDZVRKB-KWRYHKOTSA-N -1 1 461.425 6.388 40 30 JKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)c(Cl)c1[O-] ZINC000409298023 570195919 /nfs/dbraw/zinc/19/59/19/570195919.db2.gz MDJQMTXSPNZAQU-UHFFFAOYSA-N -1 1 490.785 5.457 40 30 JKEBMM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409318755 570200780 /nfs/dbraw/zinc/20/07/80/570200780.db2.gz XXURUWALSZPADL-NSHDSACASA-N -1 1 479.172 5.023 40 30 JKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc2ccccc2c1 ZINC000012621796 195057429 /nfs/dbraw/zinc/05/74/29/195057429.db2.gz DVIBFNVBXNJNPI-WGOQTCKBSA-N -1 1 494.960 6.038 40 30 JKEBMM Cc1ccc(C)c(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012622365 195057625 /nfs/dbraw/zinc/05/76/25/195057625.db2.gz QNYUVWUVKSJHFT-YDZHTSKRSA-N -1 1 458.927 5.112 40 30 JKEBMM CCOc1ccc(O)c(/C(CCCCCCC/C(=N\O)c2cc(OCC)ccc2O)=N/[O-])c1 ZINC000016689301 521139746 /nfs/dbraw/zinc/13/97/46/521139746.db2.gz SBYZQZVDSUKTAZ-GEECTANVSA-N -1 1 458.555 5.683 40 30 JKEBMM Cc1ccc2oc(-c3cc(/N=C/C=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3[O-])nc2c1 ZINC000003035743 524085740 /nfs/dbraw/zinc/08/57/40/524085740.db2.gz CVGQXCUIAVJBMS-MGTGSMBQSA-N -1 1 478.302 6.595 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1cc(-c2ccccc2)ccc1O ZINC000016492890 526338443 /nfs/dbraw/zinc/33/84/43/526338443.db2.gz KNAVNUJSJHXQJK-MUFRIFMGSA-N -1 1 492.800 7.522 40 30 JKEBMM O=C(CSc1nnc(NN=Cc2ccc(Cl)cc2Cl)[n-]1)Nc1cccc(C(F)(F)F)c1 ZINC000020438160 527049668 /nfs/dbraw/zinc/04/96/68/527049668.db2.gz FCIFBQOALDNXPB-KTZMUZOWSA-N -1 1 489.310 5.307 40 30 JKEBMM O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1 ZINC000016480917 527364371 /nfs/dbraw/zinc/36/43/71/527364371.db2.gz PERSXEAPAYSLHO-BUVRLJJBSA-N -1 1 454.324 5.185 40 30 JKEBMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000016311339 527523082 /nfs/dbraw/zinc/52/30/82/527523082.db2.gz LKQLEMHDKLTQAE-WGOQTCKBSA-N -1 1 460.559 5.055 40 30 JKEBMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000005921299 554496095 /nfs/dbraw/zinc/49/60/95/554496095.db2.gz TXYONPUTPBTHIK-JOCHJYFZSA-N -1 1 494.341 5.336 40 30 JKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@@H]2c2cccc(O)c2)cc1 ZINC000005921299 554496096 /nfs/dbraw/zinc/49/60/96/554496096.db2.gz TXYONPUTPBTHIK-JOCHJYFZSA-N -1 1 494.341 5.336 40 30 JKEBMM CC(=[NH+][N-]c1cc(C)nc(-c2cc(Br)cc(Br)c2[O-])n1)c1ccc(N)cc1 ZINC000013548670 555490535 /nfs/dbraw/zinc/49/05/35/555490535.db2.gz CAGBCYCCWNVAJS-OPEKNORGSA-N -1 1 491.187 5.101 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)ccc1OC ZINC000014398411 555804294 /nfs/dbraw/zinc/80/42/94/555804294.db2.gz RTZUEBNVHHZBFF-UHFFFAOYSA-N -1 1 470.978 5.439 40 30 JKEBMM COc1ccc([C@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1 ZINC000014608002 555836140 /nfs/dbraw/zinc/83/61/40/555836140.db2.gz BFCNVZXINKDGJM-OAQYLSRUSA-N -1 1 462.893 5.797 40 30 JKEBMM COc1ccc([C@@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1 ZINC000014608001 555836147 /nfs/dbraw/zinc/83/61/47/555836147.db2.gz BFCNVZXINKDGJM-NRFANRHFSA-N -1 1 462.893 5.797 40 30 JKEBMM COc1ccc([C@@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC ZINC000014608031 555836464 /nfs/dbraw/zinc/83/64/64/555836464.db2.gz GTIJDBKBZFCYKO-QFIPXVFZSA-N -1 1 492.919 5.806 40 30 JKEBMM COc1ccc([C@@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC ZINC000014608033 555836544 /nfs/dbraw/zinc/83/65/44/555836544.db2.gz SWVDORRXLNLLIV-QHCPKHFHSA-N -1 1 492.919 5.806 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccccc1N1CCOCC1 ZINC000032115283 556422447 /nfs/dbraw/zinc/42/24/47/556422447.db2.gz TVCOEXVXYWMNGE-YZSQISJMSA-N -1 1 451.364 5.333 40 30 JKEBMM COc1cc(/C=C2/S/C(=N/c3ccc(C)cc3)NC2=O)c(Br)c(Br)c1[O-] ZINC000059433535 569603752 /nfs/dbraw/zinc/60/37/52/569603752.db2.gz MLYRQNCQKBSHBS-MDWZMJQESA-N -1 1 498.196 5.126 40 30 JKEBMM CN(C)c1ccc(/C=N\N2C(=S)SC(C)(C)[C@H]2N([O-])C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000033782262 569634743 /nfs/dbraw/zinc/63/47/43/569634743.db2.gz VLBYFCRUNOPIOJ-VLZFXTDASA-N -1 1 478.043 5.102 40 30 JKEBMM O=C1/C(=C\c2ccc([O-])c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000033921884 569637611 /nfs/dbraw/zinc/63/76/11/569637611.db2.gz DRTXGJZZKUPLCY-NVTWWLNUSA-N -1 1 451.345 5.963 40 30 JKEBMM CCc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3[O-])nc2c1 ZINC000100502844 569762878 /nfs/dbraw/zinc/76/28/78/569762878.db2.gz FWAUCEGRTCUNIK-OPEKNORGSA-N -1 1 471.738 6.635 40 30 JKEBMM Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=Nc3ccc([O-])c(-c4nc5ccccc5o4)c3)=C2)cc1C ZINC000100935921 569776549 /nfs/dbraw/zinc/77/65/49/569776549.db2.gz FLVFFZKLYUWZFA-ZVVZIDQWSA-N -1 1 462.509 7.689 40 30 JKEBMM [O-]c1c(Br)cc(/N=C/c2cc(Cl)cc(Br)c2O)cc1Br ZINC000038182133 569800251 /nfs/dbraw/zinc/80/02/51/569800251.db2.gz YUVXGATTXPICQW-BLLMUTORSA-N -1 1 484.369 5.789 40 30 JKEBMM CCO[P@](=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624465 569836763 /nfs/dbraw/zinc/83/67/63/569836763.db2.gz VCDRIXYHTRFOBV-UHFFFAOYSA-N -1 1 456.135 5.337 40 30 JKEBMM CC1=C(C([O-])=CC(=O)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)Sc2ccccc2N1 ZINC000104274617 569844601 /nfs/dbraw/zinc/84/46/01/569844601.db2.gz CZSCBCCMDMNCPL-UHFFFAOYSA-N -1 1 455.750 5.563 40 30 JKEBMM Fc1ccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c(F)c1 ZINC000408600304 569968489 /nfs/dbraw/zinc/96/84/89/569968489.db2.gz BITOOERIAVVRDY-MUFRIFMGSA-N -1 1 483.482 5.187 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)c1 ZINC000408622885 569979009 /nfs/dbraw/zinc/97/90/09/569979009.db2.gz WPTFOWANRSKUOV-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C#CCOc1ccc2ccccc2c1C=C(Sc1nc(-c2cc(Cl)ccc2OC)n[nH]1)C(=O)[O-] ZINC000408631183 569982804 /nfs/dbraw/zinc/98/28/04/569982804.db2.gz FSRMNLTWUGAQMO-HMAPJEAMSA-N -1 1 491.956 5.517 40 30 JKEBMM N#CCOc1ccc2ccccc2c1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408632960 569984224 /nfs/dbraw/zinc/98/42/24/569984224.db2.gz IBPXTWMNKCFCFU-MOSHPQCFSA-N -1 1 462.918 5.398 40 30 JKEBMM N#Cc1ccc(COc2ccccc2C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1 ZINC000408633274 569984381 /nfs/dbraw/zinc/98/43/81/569984381.db2.gz JPMJEWCZFLRCOK-XKZIYDEJSA-N -1 1 488.956 5.794 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1 ZINC000408681132 570012413 /nfs/dbraw/zinc/01/24/13/570012413.db2.gz PANWZPUHCOCZCL-UHFFFAOYSA-N -1 1 458.539 5.458 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)ccc1OC ZINC000408705785 570024783 /nfs/dbraw/zinc/02/47/83/570024783.db2.gz NLBUMVGOSJJPKP-UHFFFAOYSA-N -1 1 456.951 5.130 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)ccc1OC ZINC000408706014 570024977 /nfs/dbraw/zinc/02/49/77/570024977.db2.gz SUOUZHBRKIXLMG-UHFFFAOYSA-N -1 1 491.396 5.784 40 30 JKEBMM C=CCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737410 570030789 /nfs/dbraw/zinc/03/07/89/570030789.db2.gz PJFBADYPCQVAGN-JWQCQUIFSA-N -1 1 494.595 5.531 40 30 JKEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])c(C)n1-c1ccc(I)c(C)c1 ZINC000408773153 570039486 /nfs/dbraw/zinc/03/94/86/570039486.db2.gz SZXAQIKLTBGRHI-KSEXSDGBSA-N -1 1 464.734 6.117 40 30 JKEBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)S/C(=N\c2ccccc2F)N1C1CCCCC1 ZINC000408879330 570062389 /nfs/dbraw/zinc/06/23/89/570062389.db2.gz FCCIEHIESRYPKC-ORVWWNJKSA-N -1 1 475.383 6.231 40 30 JKEBMM CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c(Cl)c1 ZINC000408899068 570068003 /nfs/dbraw/zinc/06/80/03/570068003.db2.gz SKHDNBZHGHIITA-UHFFFAOYSA-N -1 1 490.043 6.931 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408934976 570081153 /nfs/dbraw/zinc/08/11/53/570081153.db2.gz BWATZZAUYMBXGN-GYWSPCNESA-N -1 1 489.413 7.131 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408937676 570081939 /nfs/dbraw/zinc/08/19/39/570081939.db2.gz JJCUGLOBQSBTSO-QQQVZRFUSA-N -1 1 475.386 6.740 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Cl)c1[O-] ZINC000408938117 570082054 /nfs/dbraw/zinc/08/20/54/570082054.db2.gz KLAYAOBTDJNTBF-NMJJDOENSA-N -1 1 458.989 7.330 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408938119 570082065 /nfs/dbraw/zinc/08/20/65/570082065.db2.gz KLAYAOBTDJNTBF-NQNNIARTSA-N -1 1 458.989 7.330 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C#N)CCCC4)cc2[N+](=O)[O-])n1 ZINC000409094281 570125990 /nfs/dbraw/zinc/12/59/90/570125990.db2.gz DFHGCXMSAWXUCI-FOKLQQMPSA-N -1 1 451.533 5.113 40 30 JKEBMM O=C([O-])c1ccc(COc2ccc3ccccc3c2C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409104302 570129641 /nfs/dbraw/zinc/12/96/41/570129641.db2.gz CLQFQQSBTWPKOM-AMVVHIIESA-N -1 1 465.431 5.977 40 30 JKEBMM COc1cc(C=Nc2ccc(-c3nc4ccccc4o3)c([O-])c2)ccc1OCc1ccc(Cl)cc1 ZINC000257345323 570151943 /nfs/dbraw/zinc/15/19/43/570151943.db2.gz RZWOQRBXPIYBOZ-UHFFFAOYSA-N -1 1 484.939 7.192 40 30 JKEBMM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc([O-])c(Cl)c1 ZINC000409289938 570193602 /nfs/dbraw/zinc/19/36/02/570193602.db2.gz PVNPDOXSCVLQGR-UHFFFAOYSA-N -1 1 450.281 5.704 40 30 JKEBMM C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2C)C(=O)[N-]C1=S ZINC000009311430 518832272 /nfs/dbraw/zinc/83/22/72/518832272.db2.gz FPMCOMREZHGUMD-WGARJPEWSA-N -1 1 499.680 5.375 40 30 JKEBMM C=CCc1c(C)nc(SCC(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)[n-]c1=O ZINC000009720401 519122670 /nfs/dbraw/zinc/12/26/70/519122670.db2.gz GZAOSUQWKUZVGN-UHFFFAOYSA-N -1 1 462.600 5.123 40 30 JKEBMM Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=Nc3ccc([O-])c(-c4nc5ccccc5o4)c3)=C2)cc1C ZINC000016311871 525972878 /nfs/dbraw/zinc/97/28/78/525972878.db2.gz FLVFFZKLYUWZFA-ALOWENIPSA-N -1 1 462.509 7.689 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(CN2CCOCC2)cc1 ZINC000016450137 526323765 /nfs/dbraw/zinc/32/37/65/526323765.db2.gz VWQHWTZBPVETEY-LQKURTRISA-N -1 1 499.836 5.982 40 30 JKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2c3c(cccc31)CC2 ZINC000016450143 526324052 /nfs/dbraw/zinc/32/40/52/526324052.db2.gz OCMSKBRZWLMKCK-WKULSOCRSA-N -1 1 476.801 7.401 40 30 JKEBMM Cc1n[n-]c(=S)n1N=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc21 ZINC000016363381 526481024 /nfs/dbraw/zinc/48/10/24/526481024.db2.gz DVMKDWNNXJNOIR-FSJBWODESA-N -1 1 453.365 5.626 40 30 JKEBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2/C=N/c2nc3ccccc3n2C)cc1 ZINC000000850252 553798054 /nfs/dbraw/zinc/79/80/54/553798054.db2.gz MYJOMNMYMJCLMQ-ZVHZXABRSA-N -1 1 483.391 5.196 40 30 JKEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nc4ccccc4s3)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000006406381 554533663 /nfs/dbraw/zinc/53/36/63/554533663.db2.gz KDDIIWGMQOXPBG-QFIPXVFZSA-N -1 1 470.506 5.116 40 30 JKEBMM [O-]c1c(Br)cc(Br)cc1CN=Nc1ncnc2sc3c(c21)CCCC3 ZINC000013477077 555403183 /nfs/dbraw/zinc/40/31/83/555403183.db2.gz WFYVRHKTDQLOLB-QPJQQBGISA-N -1 1 482.201 5.247 40 30 JKEBMM CC(=NNc1nnc(SCC(=O)Nc2cccc3ccccc32)[n-]1)c1ccc(Br)cc1 ZINC000020159919 555676930 /nfs/dbraw/zinc/67/69/30/555676930.db2.gz HJFDKMNIFFEOHW-VULFUBBASA-N -1 1 495.406 5.287 40 30 JKEBMM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1 ZINC000022755930 555954071 /nfs/dbraw/zinc/95/40/71/555954071.db2.gz MKOMSAVKRQJRPL-CVKSISIWSA-N -1 1 496.430 5.719 40 30 JKEBMM COc1ccc([C@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1 ZINC000027061679 556273116 /nfs/dbraw/zinc/27/31/16/556273116.db2.gz SDXPAQIWSYTVSF-FQEVSTJZSA-N -1 1 455.919 5.202 40 30 JKEBMM COc1ccc([C@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ccc(OC)c(Cl)c2)cc1 ZINC000027061679 556273119 /nfs/dbraw/zinc/27/31/19/556273119.db2.gz SDXPAQIWSYTVSF-FQEVSTJZSA-N -1 1 455.919 5.202 40 30 JKEBMM COc1ccc([C@@H]2C(=C([O-])c3cccs3)C(=O)C(=O)N2c2ccc(OC)c(Cl)c2)cc1 ZINC000027061683 556273133 /nfs/dbraw/zinc/27/31/33/556273133.db2.gz SDXPAQIWSYTVSF-HXUWFJFHSA-N -1 1 455.919 5.202 40 30 JKEBMM COc1ccc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2ccc(OC)c(Cl)c2)cc1 ZINC000027061683 556273136 /nfs/dbraw/zinc/27/31/36/556273136.db2.gz SDXPAQIWSYTVSF-HXUWFJFHSA-N -1 1 455.919 5.202 40 30 JKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000027061650 556273273 /nfs/dbraw/zinc/27/32/73/556273273.db2.gz MQPVNLQUFINXSL-QFIPXVFZSA-N -1 1 467.974 6.316 40 30 JKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4cc(F)c(F)cc4Cl)nc3c2)c1 ZINC000032114875 556421621 /nfs/dbraw/zinc/42/16/21/556421621.db2.gz PTQXMRFUPROOJB-JQAMDZJQSA-N -1 1 477.692 6.954 40 30 JKEBMM O=C([O-])c1cccc(-c2ccc(CN=Nc3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)c1 ZINC000049807400 563204189 /nfs/dbraw/zinc/20/41/89/563204189.db2.gz MVHUREKCOUQQQP-WPWMEQJKSA-N -1 1 483.532 5.010 40 30 JKEBMM O=C(Nc1cccc(/N=C\c2cc(Cc3ccccc3)cc(Br)c2[O-])c1)c1ccccc1 ZINC000100554246 569764450 /nfs/dbraw/zinc/76/44/50/569764450.db2.gz SERYNPDZLRAPAC-MIXAMLLLSA-N -1 1 485.381 6.748 40 30 JKEBMM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(C)cc(Br)c4[O-])c3)nc2c1 ZINC000038180038 569800262 /nfs/dbraw/zinc/80/02/62/569800262.db2.gz DGPMDQYQHARJSU-NKZWWHGNSA-N -1 1 463.375 7.535 40 30 JKEBMM [O-]c1c(Br)cc(/N=C/c2cc(Br)cc(Cl)c2O)cc1Br ZINC000038182132 569800283 /nfs/dbraw/zinc/80/02/83/569800283.db2.gz LDGUSVOUCICUBI-BLLMUTORSA-N -1 1 484.369 5.789 40 30 JKEBMM N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)S1 ZINC000102949666 569829858 /nfs/dbraw/zinc/82/98/58/569829858.db2.gz TZKBIZJJOPOFMK-AHERCDRXSA-N -1 1 469.979 5.037 40 30 JKEBMM O=[N+]([O-])c1ccc([O-])c(/C=N\c2cc(Cl)c(Cl)cc2NS(=O)(=O)c2ccccc2)c1 ZINC000104116010 569841111 /nfs/dbraw/zinc/84/11/11/569841111.db2.gz POSRHXIHGXFFEK-JJFYIABZSA-N -1 1 466.302 5.159 40 30 JKEBMM CCSc1nc2ccc(/N=C/c3ccc([N-]S(=O)(=O)c4ccccc4)cc3O)cc2s1 ZINC000104213525 569843213 /nfs/dbraw/zinc/84/32/13/569843213.db2.gz OSGZJZDYUJJJIG-OEAKJJBVSA-N -1 1 469.613 5.665 40 30 JKEBMM COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109502576 569860541 /nfs/dbraw/zinc/86/05/41/569860541.db2.gz OWQQVNKYOYBQQZ-AUEPDCJTSA-N -1 1 484.262 5.336 40 30 JKEBMM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109502984 569860576 /nfs/dbraw/zinc/86/05/76/569860576.db2.gz ODSSZFGJKGVZNV-BHGWPJFGSA-N -1 1 498.289 5.726 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)c1 ZINC000408623819 569979422 /nfs/dbraw/zinc/97/94/22/569979422.db2.gz ZNNZBNZHQWAOLI-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C=CCOc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1OCC ZINC000408633276 569984408 /nfs/dbraw/zinc/98/44/08/569984408.db2.gz JPWBYNWZTQEMJJ-UYRXBGFRSA-N -1 1 457.939 5.306 40 30 JKEBMM C#CCOc1c(Cl)cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1OCC ZINC000408634769 569985258 /nfs/dbraw/zinc/98/52/58/569985258.db2.gz UGTKNYBSFZBIAA-PDGQHHTCSA-N -1 1 490.368 5.407 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1 ZINC000408680274 570012070 /nfs/dbraw/zinc/01/20/70/570012070.db2.gz QNCIKCRLJYLPLH-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM Cc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408735487 570030192 /nfs/dbraw/zinc/03/01/92/570030192.db2.gz SRYGCKPRHURVRA-UHFFFAOYSA-N -1 1 460.628 6.162 40 30 JKEBMM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)ccc1OCc1ccccc1C#N ZINC000408986655 570092568 /nfs/dbraw/zinc/09/25/68/570092568.db2.gz CTQNSMDETSWNRP-UHFFFAOYSA-N -1 1 471.582 6.182 40 30 JKEBMM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)ccc1OCc1ccccc1C#N ZINC000408991022 570094091 /nfs/dbraw/zinc/09/40/91/570094091.db2.gz PKUMFXMYABMPSA-UHFFFAOYSA-N -1 1 457.555 5.792 40 30 JKEBMM CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)cc(Cl)c1O ZINC000409032641 570106092 /nfs/dbraw/zinc/10/60/92/570106092.db2.gz CRJRFDGYRRTLSS-UHFFFAOYSA-N -1 1 492.399 5.469 40 30 JKEBMM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(I)c1[O-] ZINC000409078681 570120857 /nfs/dbraw/zinc/12/08/57/570120857.db2.gz HVPYTNJBBFUOIE-DKZNWEEVSA-N -1 1 494.398 5.840 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)o2)n1 ZINC000409100113 570128136 /nfs/dbraw/zinc/12/81/36/570128136.db2.gz UVVJQMMWOJPLQQ-VULFUBBASA-N -1 1 490.610 6.178 40 30 JKEBMM CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(Br)c1[O-] ZINC000409215369 570172107 /nfs/dbraw/zinc/17/21/07/570172107.db2.gz ZTAXDUFWDBFGDT-QTYGBZKPSA-N -1 1 461.425 6.388 40 30 JKEBMM COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)c(Br)c1[O-] ZINC000409217236 570173118 /nfs/dbraw/zinc/17/31/18/570173118.db2.gz OGHRKSZPTMQINJ-BHHPZPGNSA-N -1 1 492.233 5.015 40 30 JKEBMM Cc1ccc(/N=C2\S/C(=C\c3ccc([O-])c(Br)c3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000408532155 570188389 /nfs/dbraw/zinc/18/83/89/570188389.db2.gz NRCJOIHAQYZDSB-PZFZXBCHSA-N -1 1 479.399 6.580 40 30 JKEBMM COc1cc(/C=N\c2ccc(Cl)cc2[O-])ccc1OCc1ccc(C(=O)N2CCCCC2)cc1 ZINC000408541591 570191626 /nfs/dbraw/zinc/19/16/26/570191626.db2.gz DJCKAPGDIIXFKT-RHANQZHGSA-N -1 1 478.976 6.010 40 30 JKEBMM O=C(C1CCCCC(=Cc2cc(Br)c([O-])c(Br)c2)C1=O)C(F)(F)F ZINC000408563561 570202192 /nfs/dbraw/zinc/20/21/92/570202192.db2.gz NZOLPURXTOEMLO-LFKWHJGZSA-N -1 1 470.079 5.818 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2Cl)c1 ZINC000044904637 519057215 /nfs/dbraw/zinc/05/72/15/519057215.db2.gz ITJYCZGOLUBNPS-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM CCCCCCOc1ccc([C@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000012042801 520107743 /nfs/dbraw/zinc/10/77/43/520107743.db2.gz TYKXIBWPSAVNAZ-HXUWFJFHSA-N -1 1 483.634 6.013 40 30 JKEBMM COC(=O)c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000016194179 521938991 /nfs/dbraw/zinc/93/89/91/521938991.db2.gz ZUACZTASJIVBJF-DHRITJCHSA-N -1 1 458.739 5.936 40 30 JKEBMM COc1ccc(OC)c(/C(CCCCCCCC/C(=N\O)c2cc(OC)ccc2OC)=N/[O-])c1 ZINC000016215179 524798415 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/nfs/dbraw/zinc/35/13/80/555351380.db2.gz PEUMVVJLGAKMAS-JJIBRWJFSA-N -1 1 497.533 5.065 40 30 JKEBMM COc1ccc([C@@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1 ZINC000014608003 555836162 /nfs/dbraw/zinc/83/61/62/555836162.db2.gz RGUGYCBXPGCDHD-QFIPXVFZSA-N -1 1 462.893 5.797 40 30 JKEBMM Cc1nn(Cc2ccccc2)c(Cl)c1C=NNc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl ZINC000012590603 556086621 /nfs/dbraw/zinc/08/66/21/556086621.db2.gz RLYRIEUKAAYULT-HCGXMYGOSA-N -1 1 473.147 5.393 40 30 JKEBMM CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1 ZINC000032114614 556421345 /nfs/dbraw/zinc/42/13/45/556421345.db2.gz VWTUSWLQRZDCKX-CVKSISIWSA-N -1 1 451.364 6.091 40 30 JKEBMM Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3cc(Cl)cc(I)c3[O-])S2)c1 ZINC000059426849 569603617 /nfs/dbraw/zinc/60/36/17/569603617.db2.gz BAMOUBZSKMPYQW-CHHVJCJISA-N -1 1 484.746 5.159 40 30 JKEBMM CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101025339 569779773 /nfs/dbraw/zinc/77/97/73/569779773.db2.gz RLCGFGLESMXZQU-ULNSLHSMSA-N -1 1 498.623 6.477 40 30 JKEBMM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2c(Br)cc(O)cc2Br)c1 ZINC000038162395 569799596 /nfs/dbraw/zinc/79/95/96/569799596.db2.gz BCGRPQDDVMPKKD-YAXRCOADSA-N -1 1 494.921 5.044 40 30 JKEBMM O=[N+]([O-])c1cc(Br)cc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-] ZINC000038162393 569799610 /nfs/dbraw/zinc/79/96/10/569799610.db2.gz IEEIKGOMAVNBDL-YAXRCOADSA-N -1 1 494.921 5.044 40 30 JKEBMM CCCCC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1 ZINC000038179865 569800227 /nfs/dbraw/zinc/80/02/27/569800227.db2.gz NVURCISYZXUNEO-WPWMEQJKSA-N -1 1 465.391 6.625 40 30 JKEBMM [O-]/N=C(/CSc1sc(=S)sc1SC/C(=N/O)c1ccccc1)c1ccccc1 ZINC000102941127 569829588 /nfs/dbraw/zinc/82/95/88/569829588.db2.gz FQVKJAMFZVJUOR-DRXLFAFDSA-N -1 1 464.684 6.480 40 30 JKEBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1N/N=C1\SC(=N)N=C1c1ccccc1 ZINC000102949564 569829841 /nfs/dbraw/zinc/82/98/41/569829841.db2.gz LWRSINMTWYSUEK-WHTQAWPESA-N -1 1 484.006 5.345 40 30 JKEBMM CCCCCCCCCCCCCCCc1c(N[C@@](C)(CC)[P@H](=O)[O-])c(=O)n(C)n1C ZINC000104192262 569842678 /nfs/dbraw/zinc/84/26/78/569842678.db2.gz JRIZPGDZGMBFIZ-XMMPIXPASA-N -1 1 457.640 6.363 40 30 JKEBMM CCCCCCCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OCC ZINC000108040608 569858414 /nfs/dbraw/zinc/85/84/14/569858414.db2.gz GHDCIODRFBPUSD-GHRIWEEISA-N -1 1 472.470 6.076 40 30 JKEBMM C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cc(C)cc(C)c3)c2)cc1 ZINC000408621230 569978116 /nfs/dbraw/zinc/97/81/16/569978116.db2.gz OSMVVIXNBHOTLX-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C=CCn1cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])c2ccccc21 ZINC000408630892 569982627 /nfs/dbraw/zinc/98/26/27/569982627.db2.gz DOICPHOMCSVAJL-JAIQZWGSSA-N -1 1 466.950 5.492 40 30 JKEBMM C=CCOc1ccc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1OCC ZINC000408632150 569983443 /nfs/dbraw/zinc/98/34/43/569983443.db2.gz NXQXRGMNFBQZCX-NDENLUEZSA-N -1 1 487.965 5.315 40 30 JKEBMM C#CCOc1ccc(Br)cc1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408634772 569985254 /nfs/dbraw/zinc/98/52/54/569985254.db2.gz UHPCNLAPZANPRL-BOPFTXTBSA-N -1 1 490.766 5.117 40 30 JKEBMM C=CCOc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1Br ZINC000408634594 569985294 /nfs/dbraw/zinc/98/52/94/569985294.db2.gz SCWLUMUNRBBWMP-BOPFTXTBSA-N -1 1 492.782 5.670 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1 ZINC000408694525 570017001 /nfs/dbraw/zinc/01/70/01/570017001.db2.gz JBXLEERHGJHQEJ-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM C=CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccc(Cl)cc2)cc1 ZINC000225790302 570021868 /nfs/dbraw/zinc/02/18/68/570021868.db2.gz QBKQMZTZZPJIAD-UHFFFAOYSA-N -1 1 487.002 5.130 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)ccc1OC ZINC000408706126 570024923 /nfs/dbraw/zinc/02/49/23/570024923.db2.gz VPVBGHAAEOVXEL-UHFFFAOYSA-N -1 1 472.566 5.630 40 30 JKEBMM C=CCOC1=CC[C@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)C=C1 ZINC000408737092 570030620 /nfs/dbraw/zinc/03/06/20/570030620.db2.gz IHFPMGRZAJYBOH-JOCHJYFZSA-N -1 1 494.595 5.881 40 30 JKEBMM O=C(NCc1ccccc1)c1c(/N=C\c2ccc([O-])c(Br)c2)sc2c1CCCC2 ZINC000408775832 570040219 /nfs/dbraw/zinc/04/02/19/570040219.db2.gz SKVFJWXMDQNOOO-WGARJPEWSA-N -1 1 469.404 5.776 40 30 JKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Cl)c2)C(=O)[N-]C1=S ZINC000408902392 570069273 /nfs/dbraw/zinc/06/92/73/570069273.db2.gz IJQIPWWEEQHGBI-RIYZIHGNSA-N -1 1 481.788 5.039 40 30 JKEBMM C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccc(Cl)cc3Cl)c3ccccc23)C(=O)[N-]C1=S ZINC000408902806 570069594 /nfs/dbraw/zinc/06/95/94/570069594.db2.gz LMDALZXMJZVERG-XDHOZWIPSA-N -1 1 484.408 5.118 40 30 JKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(Cl)c2)C(=O)[N-]C1=S ZINC000408903811 570070154 /nfs/dbraw/zinc/07/01/54/570070154.db2.gz ZUKBPBPBNXNZOZ-YBFXNURJSA-N -1 1 497.403 5.538 40 30 JKEBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917477 570075890 /nfs/dbraw/zinc/07/58/90/570075890.db2.gz VGUNREWZINOPIF-RINAVELBSA-N -1 1 455.333 5.552 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408934978 570081155 /nfs/dbraw/zinc/08/11/55/570081155.db2.gz BWATZZAUYMBXGN-JDVLXGQCSA-N -1 1 489.413 7.131 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408941352 570082650 /nfs/dbraw/zinc/08/26/50/570082650.db2.gz PGDBTKFKSIBQPB-BXYIYPKISA-N -1 1 489.413 7.049 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408941366 570082655 /nfs/dbraw/zinc/08/26/55/570082655.db2.gz PGDBTKFKSIBQPB-YFEJFNSASA-N -1 1 489.413 7.049 40 30 JKEBMM O=C1CCCC2=C1C(c1cc(Br)cc(Br)c1[O-])C1=C(CCCC1=O)O2 ZINC000409036976 570106804 /nfs/dbraw/zinc/10/68/04/570106804.db2.gz CCRLKCBCHVPYEA-UHFFFAOYSA-N -1 1 468.141 5.045 40 30 JKEBMM [O-]/N=C/c1cc(Br)cc(Br)c1OCc1ccc(Cl)cc1Cl ZINC000409045019 570108416 /nfs/dbraw/zinc/10/84/16/570108416.db2.gz XLJUJQLNYYZSAQ-KPSZGOFPSA-N -1 1 453.945 5.906 40 30 JKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)c(Br)c(Br)c1[O-] ZINC000409090559 570124752 /nfs/dbraw/zinc/12/47/52/570124752.db2.gz RFBIKWFOSZXBSP-GEVRCRHISA-N -1 1 483.082 5.176 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=C3SC(=Nc4ccccc4)N(C4CCCCC4)C3=O)o2)n1 ZINC000409095899 570126492 /nfs/dbraw/zinc/12/64/92/570126492.db2.gz IYXQYHHTGMDAIX-GRPGPLFKSA-N -1 1 492.626 6.172 40 30 JKEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409097789 570127398 /nfs/dbraw/zinc/12/73/98/570127398.db2.gz JKKQCSGXNZAZNI-VPUKRXIYSA-N -1 1 493.869 5.876 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)o2)n1 ZINC000409098632 570127611 /nfs/dbraw/zinc/12/76/11/570127611.db2.gz QVSICVZKKJIVPV-DSKMXOTJSA-N -1 1 452.605 6.070 40 30 JKEBMM O=C([O-])c1ccc(COc2ccc(Br)cc2C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409107708 570130833 /nfs/dbraw/zinc/13/08/33/570130833.db2.gz SPDXNYFMAGEDEZ-YPXUMCKCSA-N -1 1 494.267 5.586 40 30 JKEBMM CCOc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(Br)c1[O-] ZINC000409215368 570172105 /nfs/dbraw/zinc/17/21/05/570172105.db2.gz ZTAXDUFWDBFGDT-NDUKVXLSSA-N -1 1 461.425 6.388 40 30 JKEBMM O=C1/C(=C/c2ccc([O-])c(Cl)c2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000408534172 570189328 /nfs/dbraw/zinc/18/93/28/570189328.db2.gz TXGAZNCLEQHPCY-LUCNWFJPSA-N -1 1 475.784 7.161 40 30 JKEBMM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc([O-])c(Br)c3)cc21 ZINC000409280016 570190934 /nfs/dbraw/zinc/19/09/34/570190934.db2.gz JBMFRUPXQLKUEV-UHFFFAOYSA-N -1 1 490.313 5.169 40 30 JKEBMM CCCCCCCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OC ZINC000408540446 570191327 /nfs/dbraw/zinc/19/13/27/570191327.db2.gz RYAZVPFTIPIAOY-FOWTUZBSSA-N -1 1 458.443 5.686 40 30 JKEBMM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c(Cl)c2)cc1C(C)C ZINC000409308102 570198627 /nfs/dbraw/zinc/19/86/27/570198627.db2.gz XFUQEHCUBBVPAF-UHFFFAOYSA-N -1 1 475.976 6.135 40 30 JKEBMM COc1ccc(-c2oc(/N=C/c3ccc(OC(C)C)cc3[O-])c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000408591185 570209172 /nfs/dbraw/zinc/20/91/72/570209172.db2.gz RUPZXBDUUDDUOF-KBVAKVRCSA-N -1 1 482.536 6.746 40 30 JKEBMM CCCCCC(O)(CCCCC)CCCCCCCCC1=C([O-])C(=O)c2ccccc2C1=O ZINC000004216702 194385140 /nfs/dbraw/zinc/38/51/40/194385140.db2.gz WDRMAASVELIXJW-UHFFFAOYSA-N -1 1 456.667 7.890 40 30 JKEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Br)c([O-])c(Br)c1 ZINC000058900579 195386305 /nfs/dbraw/zinc/38/63/05/195386305.db2.gz JVAUTNFLFRDHCD-CGOBSMCZSA-N -1 1 483.038 5.290 40 30 JKEBMM CCCCCCCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc([O-])cc2)c1C#N ZINC000102413864 130128382 /nfs/dbraw/zinc/12/83/82/130128382.db2.gz HDKQIZLFASSIKX-UHFFFAOYSA-N -1 1 452.580 5.166 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)c1 ZINC000020491823 519056548 /nfs/dbraw/zinc/05/65/48/519056548.db2.gz UZOGJRJRHLBAMR-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM CCCCCN(CC)c1ccc(/N=N/c2sc(C=O)c(-c3ccc([O-])cc3)c2C#N)c(C)c1 ZINC000016638459 520161489 /nfs/dbraw/zinc/16/14/89/520161489.db2.gz JVZYPBVISPNLQL-ZQHSETAFSA-N -1 1 460.603 7.545 40 30 JKEBMM O=C1c2ccccc2C(=O)C(C(=CCc2ccccc2)c2c(O)c(O)c3ccccc3c2O)=C1[O-] ZINC000001707221 553984015 /nfs/dbraw/zinc/98/40/15/553984015.db2.gz HBNRXXODWCRBLL-UHFFFAOYSA-N -1 1 464.473 5.018 40 30 in-vitro JKEBMM O=[N+]([O-])c1ccc2c(ccc([O-])c2/C=N/c2ccc3oc(-c4ccc5ccccc5c4)nc3c2)c1 ZINC000001883704 554000347 /nfs/dbraw/zinc/00/03/47/554000347.db2.gz XZZBCGDIDVFNRO-MUFRIFMGSA-N -1 1 459.461 7.166 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)ccc1OC ZINC000014400305 555805815 /nfs/dbraw/zinc/80/58/15/555805815.db2.gz NZIAWPNWWVYJRL-UHFFFAOYSA-N -1 1 470.978 5.439 40 30 JKEBMM COc1ccc([C@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2cccc([N+](=O)[O-])c2Cl)cc1OC ZINC000014608032 555836488 /nfs/dbraw/zinc/83/64/88/555836488.db2.gz GTIJDBKBZFCYKO-JOCHJYFZSA-N -1 1 492.919 5.806 40 30 JKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)cc1Cl ZINC000027061652 556273144 /nfs/dbraw/zinc/27/31/44/556273144.db2.gz MQPVNLQUFINXSL-JOCHJYFZSA-N -1 1 467.974 6.316 40 30 JKEBMM O=C([O-])c1ccccc1-c1ccc(C=NN=c2nc(Nc3ccccc3)[nH]c(Nc3ccccc3)n2)o1 ZINC000030295842 556365068 /nfs/dbraw/zinc/36/50/68/556365068.db2.gz GWEXYINVCUGRMO-QRQIAZFYSA-N -1 1 491.511 5.763 40 30 JKEBMM Cc1cc(Br)c([O-])c(/C=N/c2ccc(NC(=O)c3cc4ccccc4o3)c(C)c2)c1 ZINC000032114629 556421320 /nfs/dbraw/zinc/42/13/20/556421320.db2.gz KDUSAGXQKYOMNQ-LGJNPRDNSA-N -1 1 463.331 6.521 40 30 JKEBMM CC(C)C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1 ZINC000032114547 556421396 /nfs/dbraw/zinc/42/13/96/556421396.db2.gz KMQIEBGBFMTDLD-MZJWZYIUSA-N -1 1 485.809 6.744 40 30 JKEBMM CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[n-]2)CC1 ZINC000043208574 563168912 /nfs/dbraw/zinc/16/89/12/563168912.db2.gz BNVPFDRNGHMRJS-UHFFFAOYSA-N -1 1 461.610 5.973 40 30 investigational JKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000035146814 569675793 /nfs/dbraw/zinc/67/57/93/569675793.db2.gz JGKXNTJQHMQPIS-QQXSKIMKSA-N -1 1 494.960 6.038 40 30 JKEBMM CCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ccc2ccccc2c1[O-] ZINC000095713136 569728724 /nfs/dbraw/zinc/72/87/24/569728724.db2.gz PDNBNYWQDIQNLS-UHFFFAOYSA-N -1 1 475.673 8.878 40 30 JKEBMM CCCC/C=C/CCCCCCCCCCCCCC1=C([O-])C(=O)C(C)=C(OC(C)=O)C1=O ZINC000100502350 569762893 /nfs/dbraw/zinc/76/28/93/569762893.db2.gz WZYRALPUSAFQBK-BQYQJAHWSA-N -1 1 460.655 7.605 40 30 JKEBMM CCCCCCCCCCCCCCS(=O)(=O)[N-]c1ccccc1C(=O)c1ccccc1 ZINC000100959462 569777893 /nfs/dbraw/zinc/77/78/93/569777893.db2.gz JIHSWPAUHRCYQO-UHFFFAOYSA-N -1 1 457.680 7.360 40 30 JKEBMM CCCCC(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1 ZINC000038179864 569800191 /nfs/dbraw/zinc/80/01/91/569800191.db2.gz WSSJDNQTMXYMJW-LQKURTRISA-N -1 1 499.836 7.278 40 30 JKEBMM O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109502538 569860588 /nfs/dbraw/zinc/86/05/88/569860588.db2.gz GOPJHWWNSBNMAN-LSHDLFTRSA-N -1 1 454.236 5.327 40 30 JKEBMM CO[C@@]1(/C(C)=N/[O-])[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118921044 569863550 /nfs/dbraw/zinc/86/35/50/569863550.db2.gz GXDRQKRSEWVQDF-AHQFTWFBSA-N -1 1 481.633 5.381 40 30 JKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(-c3ccccc3C#N)o2)C(=O)[O-])n1 ZINC000408631424 569982934 /nfs/dbraw/zinc/98/29/34/569982934.db2.gz IQSZOXOISHXBAX-JAIQZWGSSA-N -1 1 478.917 5.483 40 30 JKEBMM C=CCn1c(C)c(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])c2ccccc21 ZINC000408634347 569985069 /nfs/dbraw/zinc/98/50/69/569985069.db2.gz UPWMGLJWCYTZQO-HMAPJEAMSA-N -1 1 476.558 5.156 40 30 JKEBMM N#Cc1ccccc1COc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1 ZINC000408634801 569985424 /nfs/dbraw/zinc/98/54/24/569985424.db2.gz UUUMQTSQARFEAT-XKZIYDEJSA-N -1 1 488.956 5.794 40 30 JKEBMM C#CCOc1c(Cl)cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1OC ZINC000408635194 569985515 /nfs/dbraw/zinc/98/55/15/569985515.db2.gz XXSCLVHKESKBKK-BOPFTXTBSA-N -1 1 476.341 5.017 40 30 JKEBMM C=CCOc1ccc(Br)cc1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408634995 569985580 /nfs/dbraw/zinc/98/55/80/569985580.db2.gz WFWOHHBLNFBGKC-BOPFTXTBSA-N -1 1 492.782 5.670 40 30 JKEBMM C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)c1 ZINC000225803918 570022688 /nfs/dbraw/zinc/02/26/88/570022688.db2.gz FDOJOSHVOCUHAV-UHFFFAOYSA-N -1 1 487.002 5.130 40 30 JKEBMM C=CCOC1=CC[C@@H](C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)C=C1 ZINC000408737093 570030704 /nfs/dbraw/zinc/03/07/04/570030704.db2.gz IHFPMGRZAJYBOH-QFIPXVFZSA-N -1 1 494.595 5.881 40 30 JKEBMM O=C(Nc1cccc(N=Cc2cc(Cc3ccccc3)cc(Br)c2[O-])c1)c1ccccc1 ZINC000245232266 570056850 /nfs/dbraw/zinc/05/68/50/570056850.db2.gz SERYNPDZLRAPAC-UHFFFAOYSA-N -1 1 485.381 6.748 40 30 JKEBMM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000408871802 570059972 /nfs/dbraw/zinc/05/99/72/570059972.db2.gz XKNFYFMPZRAJNW-CZCFBLPSSA-N -1 1 471.420 6.337 40 30 JKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Cl)c1[O-] ZINC000408938126 570082021 /nfs/dbraw/zinc/08/20/21/570082021.db2.gz KLAYAOBTDJNTBF-WYJNLUMOSA-N -1 1 458.989 7.330 40 30 JKEBMM CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCC4)ccc1OCc1ccccc1C#N ZINC000408991960 570094348 /nfs/dbraw/zinc/09/43/48/570094348.db2.gz RUMBXFZMCRJSQA-UHFFFAOYSA-N -1 1 471.582 6.182 40 30 JKEBMM O=C1/C(=C\c2ccc([O-])c(Br)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000409091199 570124845 /nfs/dbraw/zinc/12/48/45/570124845.db2.gz QKVSHKKIYGEKGD-DDOPLPCHSA-N -1 1 479.399 5.827 40 30 JKEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409093693 570125724 /nfs/dbraw/zinc/12/57/24/570125724.db2.gz AKPNUXRIJGSHSP-ORBVJSQLSA-N -1 1 479.842 5.486 40 30 JKEBMM O=C([O-])c1ccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2Br)cc1 ZINC000409106906 570130544 /nfs/dbraw/zinc/13/05/44/570130544.db2.gz PWXDMYMJZFSPOA-YPXUMCKCSA-N -1 1 494.267 5.586 40 30 JKEBMM CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(Br)cc1[O-] ZINC000409218096 570173474 /nfs/dbraw/zinc/17/34/74/570173474.db2.gz YMZGPXPSDZVRKB-DSKMXOTJSA-N -1 1 461.425 6.388 40 30 JKEBMM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409305211 570197785 /nfs/dbraw/zinc/19/77/85/570197785.db2.gz MFQBBCABMSWERC-UHFFFAOYSA-N -1 1 460.287 5.160 40 30 JKEBMM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409318753 570200748 /nfs/dbraw/zinc/20/07/48/570200748.db2.gz XXURUWALSZPADL-LLVKDONJSA-N -1 1 479.172 5.023 40 30 JKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(Cl)cc3Cl)c([N+](=O)[O-])c2)c(C)c1 ZINC000012600753 195046103 /nfs/dbraw/zinc/04/61/03/195046103.db2.gz YXXFAHURDHREFZ-WYMPLXKRSA-N -1 1 493.372 5.765 40 30 JKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1cccc2ccccc21 ZINC000012311643 518464839 /nfs/dbraw/zinc/46/48/39/518464839.db2.gz JGKXNTJQHMQPIS-WGOQTCKBSA-N -1 1 494.960 6.038 40 30 JKEBMM C=CCOc1ccc(NC(=O)c2cc([N-]S(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1 ZINC000020458525 519039607 /nfs/dbraw/zinc/03/96/07/519039607.db2.gz DOYCSCGIRDGASH-UHFFFAOYSA-N -1 1 456.951 5.266 40 30 JKEBMM CC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1 ZINC000016139088 519640684 /nfs/dbraw/zinc/64/06/84/519640684.db2.gz FJSIJMXPEBUBAN-AFUMVMLFSA-N -1 1 482.403 5.329 40 30 JKEBMM CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000016609897 521197662 /nfs/dbraw/zinc/19/76/62/521197662.db2.gz XMSYNZDKJKDZNA-VULFUBBASA-N -1 1 471.782 6.498 40 30 JKEBMM O=C1CCCC2=C1[C@@H](c1cccc(Oc3ccccc3)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2 ZINC000022607009 526968113 /nfs/dbraw/zinc/96/81/13/526968113.db2.gz YBYWBEFSYDNIAH-HSZRJFAPSA-N -1 1 468.557 5.117 40 30 JKEBMM O=[N+]([O-])c1ccc(NN=Cc2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000016450135 527359938 /nfs/dbraw/zinc/35/99/38/527359938.db2.gz LFGSICLEUDWNOR-FSJBWODESA-N -1 1 460.715 5.753 40 30 JKEBMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)cc1 ZINC000005921533 554496042 /nfs/dbraw/zinc/49/60/42/554496042.db2.gz TXYONPUTPBTHIK-QFIPXVFZSA-N -1 1 494.341 5.336 40 30 JKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@H]2c2cccc(O)c2)cc1 ZINC000005921533 554496044 /nfs/dbraw/zinc/49/60/44/554496044.db2.gz TXYONPUTPBTHIK-QFIPXVFZSA-N -1 1 494.341 5.336 40 30 JKEBMM CCOc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000005926183 554496085 /nfs/dbraw/zinc/49/60/85/554496085.db2.gz MEZBAAHWLURJKJ-QFIPXVFZSA-N -1 1 468.336 6.175 40 30 JKEBMM COc1cc(/C=C2/S/C(=N\c3ccccc3C)NC2=O)c(Br)c(Br)c1[O-] ZINC000008396421 554571269 /nfs/dbraw/zinc/57/12/69/554571269.db2.gz RRSVJHYEVAHBQP-MDWZMJQESA-N -1 1 498.196 5.126 40 30 JKEBMM Cc1ccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3[O-])nc2c1 ZINC000013475887 555402835 /nfs/dbraw/zinc/40/28/35/555402835.db2.gz WBYOOLPZNMQCAQ-YSURURNPSA-N -1 1 457.711 6.381 40 30 JKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)ccc1OC ZINC000014400315 555805829 /nfs/dbraw/zinc/80/58/29/555805829.db2.gz HLWNTCLUSSDQNQ-UHFFFAOYSA-N -1 1 450.560 5.094 40 30 JKEBMM COc1ccc([C@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1 ZINC000014608004 555836477 /nfs/dbraw/zinc/83/64/77/555836477.db2.gz RGUGYCBXPGCDHD-JOCHJYFZSA-N -1 1 462.893 5.797 40 30 JKEBMM COc1ccc([C@H]2C(C)=Nc3ccccc3[N-]C2=NC(=O)c2ccc([N+](=O)[O-])c(Cl)c2)cc1OC ZINC000014608034 555836496 /nfs/dbraw/zinc/83/64/96/555836496.db2.gz SWVDORRXLNLLIV-HSZRJFAPSA-N -1 1 492.919 5.806 40 30 JKEBMM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1 ZINC000016637008 556148571 /nfs/dbraw/zinc/14/85/71/556148571.db2.gz YWJCPCGYHGYXLA-JFLMPSFJSA-N -1 1 485.809 6.888 40 30 JKEBMM COc1ccc(N2C(=O)C([O-])=C(C(=O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)cc1Cl ZINC000027061671 556273268 /nfs/dbraw/zinc/27/32/68/556273268.db2.gz TYVIDFLHLGAGLP-NRFANRHFSA-N -1 1 485.945 5.210 40 30 JKEBMM CCCCCCCCCCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000101511061 569801266 /nfs/dbraw/zinc/80/12/66/569801266.db2.gz UWLUZRVWMBAUGA-UHFFFAOYSA-N -1 1 493.669 7.238 40 30 JKEBMM CCCCCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc21 ZINC000102629032 569814702 /nfs/dbraw/zinc/81/47/02/569814702.db2.gz SRVAPFIYUGQSKS-UHFFFAOYSA-N -1 1 457.592 6.368 40 30 JKEBMM O=[N+]([O-])c1cc(Cl)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109502546 569860568 /nfs/dbraw/zinc/86/05/68/569860568.db2.gz FXNPLPVUYCCJLK-NUGSKGIGSA-N -1 1 488.681 5.981 40 30 JKEBMM C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)c(C)c3)c2)cc1 ZINC000408622713 569978851 /nfs/dbraw/zinc/97/88/51/569978851.db2.gz QROGZXUFINIOFD-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cc(C)ccc3C)c2)c1 ZINC000408626069 569980414 /nfs/dbraw/zinc/98/04/14/569980414.db2.gz LBQMMZZJJWICSV-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3C)c2)c1 ZINC000408629377 569981494 /nfs/dbraw/zinc/98/14/94/569981494.db2.gz ABDXNHBFUVEGCR-UHFFFAOYSA-N -1 1 450.560 5.230 40 30 JKEBMM C#CCOc1ccc2ccccc2c1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408633828 569984813 /nfs/dbraw/zinc/98/48/13/569984813.db2.gz MFDVCUGCCLHJFQ-STZFKDTASA-N -1 1 461.930 5.508 40 30 JKEBMM N#Cc1ccccc1COc1ccccc1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408634551 569985180 /nfs/dbraw/zinc/98/51/80/569985180.db2.gz RKSZOLGFXKJCKZ-XKZIYDEJSA-N -1 1 488.956 5.794 40 30 JKEBMM N#Cc1ccc(COc2ccc(C=C(Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)[O-])cc2)cc1 ZINC000408634811 569985417 /nfs/dbraw/zinc/98/54/17/569985417.db2.gz UZJKMDBAABTTIW-XKZIYDEJSA-N -1 1 488.956 5.794 40 30 JKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1 ZINC000408695129 570017575 /nfs/dbraw/zinc/01/75/75/570017575.db2.gz QFVUKPKDVCHZGF-UHFFFAOYSA-N -1 1 477.369 5.611 40 30 JKEBMM C=CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2Cl)cc1 ZINC000225803892 570022630 /nfs/dbraw/zinc/02/26/30/570022630.db2.gz AWYQMWNCFXWJGR-UHFFFAOYSA-N -1 1 487.002 5.130 40 30 JKEBMM Clc1cccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)c1Cl ZINC000408726116 570028116 /nfs/dbraw/zinc/02/81/16/570028116.db2.gz PWYMEKNNDZDQAV-JFLMPSFJSA-N -1 1 494.386 5.650 40 30 JKEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])c(C)n1-c1ccc(I)cc1 ZINC000408784727 570042615 /nfs/dbraw/zinc/04/26/15/570042615.db2.gz SEMXWWYGTMCQQB-JJFYIABZSA-N -1 1 450.707 5.808 40 30 JKEBMM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)S/C1=N\c1ccccc1 ZINC000408871807 570059926 /nfs/dbraw/zinc/05/99/26/570059926.db2.gz XKNFYFMPZRAJNW-XSQQKSBCSA-N -1 1 471.420 6.337 40 30 JKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408902576 570069455 /nfs/dbraw/zinc/06/94/55/570069455.db2.gz KJDOXQOTMSQXBW-OVCLIPMQSA-N -1 1 481.788 5.039 40 30 JKEBMM Cc1c(/N=C2\S/C(=C\c3cc(Cl)cc(Br)c3O)C(=O)N2C)cccc1C(=O)[O-] ZINC000408934160 570080911 /nfs/dbraw/zinc/08/09/11/570080911.db2.gz LKYVJPGHMGCBDR-XRWUWRESSA-N -1 1 481.755 5.049 40 30 JKEBMM COc1cc(/C=N/c2ccc([C@@H]3Nc4ccccc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408937675 570081898 /nfs/dbraw/zinc/08/18/98/570081898.db2.gz JJCUGLOBQSBTSO-BHCKABGOSA-N -1 1 475.386 6.740 40 30 JKEBMM O=[N+]([O-])c1ccc(Sc2ccc(/N=C/c3ccc([O-])c(I)c3)cc2)cc1 ZINC000408964796 570087133 /nfs/dbraw/zinc/08/71/33/570087133.db2.gz SGXLDJPATYNSHH-CIAFOILYSA-N -1 1 476.295 5.807 40 30 JKEBMM Cc1cccc(Nc2nc([N-]N=Cc3ccc(-c4ccc(F)cc4)o3)nc(N3CCC(C)CC3)n2)c1C ZINC000408976475 570089946 /nfs/dbraw/zinc/08/99/46/570089946.db2.gz RLMWQFIHUMIHRH-OCSSWDANSA-N -1 1 499.594 5.735 40 30 JKEBMM CCOc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)ccc1OCc1ccccc1C#N ZINC000408988110 570093097 /nfs/dbraw/zinc/09/30/97/570093097.db2.gz GXJXJKNDEANGGY-UHFFFAOYSA-N -1 1 485.609 6.572 40 30 JKEBMM COc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(I)c1[O-] ZINC000409078678 570120830 /nfs/dbraw/zinc/12/08/30/570120830.db2.gz HVPYTNJBBFUOIE-DDFZXGMKSA-N -1 1 494.398 5.840 40 30 JKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)NC3CCCCC3)CCCC4)o2)n1 ZINC000409096860 570126949 /nfs/dbraw/zinc/12/69/49/570126949.db2.gz GUQUGFBLTGRJDZ-VULFUBBASA-N -1 1 496.658 5.988 40 30 JKEBMM O=C([O-])c1ccc(COc2c(Cl)cc(CN=Nc3ccc(C(F)(F)F)cn3)cc2Cl)cc1 ZINC000409100965 570128416 /nfs/dbraw/zinc/12/84/16/570128416.db2.gz XMILWKIVOYPQTK-HIUVJMHLSA-N -1 1 484.261 6.130 40 30 JKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409103843 570129374 /nfs/dbraw/zinc/12/93/74/570129374.db2.gz XACJQXRYJAGPGY-KVSWJAHQSA-N -1 1 459.424 5.222 40 30 JKEBMM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409295283 570195042 /nfs/dbraw/zinc/19/50/42/570195042.db2.gz NZTDOGAIOIRXOV-UHFFFAOYSA-N -1 1 488.263 5.433 40 30 JKEBMM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409303864 570197476 /nfs/dbraw/zinc/19/74/76/570197476.db2.gz IHCSJRAOLXUHTD-UHFFFAOYSA-N -1 1 494.732 5.813 40 30 JKEBMM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c(Cl)c2)cc1C(C)C ZINC000409308260 570198562 /nfs/dbraw/zinc/19/85/62/570198562.db2.gz WVOJAEQBXDJMJV-UHFFFAOYSA-N -1 1 461.949 5.745 40 30 JKEBMM