smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423280 1069719332 /nfs/dbraw/zinc/71/93/32/1069719332.db2.gz HVMIMQGLXWCCMB-UHFFFAOYSA-N -1 1 534.616 5.677 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[N-]C1=S ZINC000408902905 1069752191 /nfs/dbraw/zinc/75/21/91/1069752191.db2.gz NJSNBTXMTULURL-VIZOYTHASA-N -1 1 511.814 5.047 40 30 KKEBMM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(I)cc(I)c1[O-] ZINC000408783458 1069909923 /nfs/dbraw/zinc/90/99/23/1069909923.db2.gz PIECMHSNZPDCOB-UHFFFAOYSA-N -1 1 617.265 5.575 40 30 KKEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc2ccccc2c1 ZINC000408903546 1070187172 /nfs/dbraw/zinc/18/71/72/1070187172.db2.gz ZNJDFAOQANBWCJ-KOEQRZSOSA-N -1 1 512.631 5.359 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3cc(I)cc(I)c3[O-])C(=O)N2C2CCCCC2)cc1 ZINC000408908877 1070195621 /nfs/dbraw/zinc/19/56/21/1070195621.db2.gz DTMDVQKYFZBWLJ-BYVRFLJOSA-N -1 1 644.316 6.847 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C#N)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1 ZINC000409100555 1070533782 /nfs/dbraw/zinc/53/37/82/1070533782.db2.gz USPQLNONZYMMNU-BYEGDDEQSA-N -1 1 507.641 6.385 40 30 KKEBMM COc1ccc(-c2oc(/N=C/c3cc(Br)c([O-])c(Br)c3O)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000409142760 1070570372 /nfs/dbraw/zinc/57/03/72/1070570372.db2.gz DENCWOHCGWZLSH-VVEOGCPPSA-N -1 1 598.247 7.189 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c([O-])c(Cl)c1Br ZINC000409315760 1070818138 /nfs/dbraw/zinc/81/81/38/1070818138.db2.gz KNBUEJHPZWCZOK-UHFFFAOYSA-N -1 1 557.670 5.904 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(Br)c2)C(=O)[N-]C1=S ZINC000408903672 1070903330 /nfs/dbraw/zinc/90/33/30/1070903330.db2.gz VZWMKGOJZWLIDN-YBFXNURJSA-N -1 1 541.854 5.647 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc4ccccc4c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902739 1070909252 /nfs/dbraw/zinc/90/92/52/1070909252.db2.gz QTVZGFHRHLSWFX-FYJGNVAPSA-N -1 1 598.462 5.235 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc4ccccc4c3)c(I)c2)C(=O)[N-]C1=S ZINC000408902244 1070911877 /nfs/dbraw/zinc/91/18/77/1070911877.db2.gz GIYZRJHVJUUPRL-YBFXNURJSA-N -1 1 680.305 5.441 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)c(Cl)c2)C(=O)[N-]C1=S ZINC000408902193 1070913920 /nfs/dbraw/zinc/91/39/20/1070913920.db2.gz LPWUANXAGKJMJL-XNTDXEJSSA-N -1 1 526.239 5.148 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902083 1070915302 /nfs/dbraw/zinc/91/53/02/1070915302.db2.gz FLOHNVMUSBKPSL-LZYBPNLTSA-N -1 1 570.292 5.546 40 30 KKEBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@@H]1OS(=O)(=O)c1ccccc1 ZINC000408736905 1071554472 /nfs/dbraw/zinc/55/44/72/1071554472.db2.gz CLYWVOZQHPKRBI-NSOVKSMOSA-N -1 1 594.693 5.734 40 30 KKEBMM COc1ccc(-c2oc(/N=C/c3cc(I)c([O-])c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000408728455 1071596807 /nfs/dbraw/zinc/59/68/07/1071596807.db2.gz MQRNQNPAPHBAPI-FJEPWZHXSA-N -1 1 580.378 6.572 40 30 KKEBMM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)cc(I)c3[O-])S2)cc1 ZINC000408741177 1071627340 /nfs/dbraw/zinc/62/73/40/1071627340.db2.gz KLFSHBDDIFPMQT-OVCLIPMQSA-N -1 1 545.196 5.050 40 30 KKEBMM O=C1NC(=Nc2cccc(Br)c2)S/C1=C/c1cc(Br)cc(I)c1[O-] ZINC000408741813 1071623273 /nfs/dbraw/zinc/62/32/73/1071623273.db2.gz NXJIGCZHVWDREK-WLRTZDKTSA-N -1 1 580.039 5.413 40 30 KKEBMM COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c(Br)c(Br)c1[O-] ZINC000408766555 1071719838 /nfs/dbraw/zinc/71/98/38/1071719838.db2.gz VMQVBBLLKBEQKB-QPEQYQDCSA-N -1 1 591.119 6.197 40 30 KKEBMM O=C1NC(=Nc2cc3c4c(c2)[C@@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)S/C1=C\c1cc(I)cc(I)c1[O-] ZINC000408782308 1071812070 /nfs/dbraw/zinc/81/20/70/1071812070.db2.gz GWAMDFUUMGQRNE-NCISAZFDSA-N -1 1 795.484 8.371 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(Br)c(Br)c1[O-] ZINC000409287555 1071941762 /nfs/dbraw/zinc/94/17/62/1071941762.db2.gz WOMRHABEPKDPPK-UHFFFAOYSA-N -1 1 583.236 6.321 40 30 KKEBMM O=C1CCCC2=C1C(c1cc(Br)cc(Br)c1[O-])C1=C(CCCC1=O)N2CCc1ccccc1 ZINC000409050024 1071959989 /nfs/dbraw/zinc/95/99/89/1071959989.db2.gz SBFLVAGXQZMHOV-UHFFFAOYSA-N -1 1 571.309 6.573 40 30 KKEBMM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c(I)c2)cc1C(C)C ZINC000409295811 1071973694 /nfs/dbraw/zinc/97/36/94/1071973694.db2.gz GEGXPHWGOKJLSK-UHFFFAOYSA-N -1 1 553.400 5.696 40 30 KKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409069733 1072100051 /nfs/dbraw/zinc/10/00/51/1072100051.db2.gz VXKLABVBYNDFCY-XKJRVUDJSA-N -1 1 582.329 6.498 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(Br)c(Cl)c1[O-] ZINC000409315643 1072238856 /nfs/dbraw/zinc/23/88/56/1072238856.db2.gz JMLXGFHZRBODGK-UHFFFAOYSA-N -1 1 569.681 6.219 40 30 KKEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409099463 1072326197 /nfs/dbraw/zinc/32/61/97/1072326197.db2.gz SRRVWNOAERBVKP-ORBVJSQLSA-N -1 1 571.293 5.437 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1 ZINC000409104823 1072352971 /nfs/dbraw/zinc/35/29/71/1072352971.db2.gz FTEJESOTBBMIJK-DDMRMXNCSA-N -1 1 601.754 7.765 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c(Cl)c1Br ZINC000409328070 1072396060 /nfs/dbraw/zinc/39/60/60/1072396060.db2.gz YQKXOTUSCIKKOZ-UHFFFAOYSA-N -1 1 543.643 5.514 40 30 KKEBMM C#CCOc1ccc(Br)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409367880 1072667668 /nfs/dbraw/zinc/66/76/68/1072667668.db2.gz NDYCBLRCYVJQJA-UHFFFAOYSA-N -1 1 569.459 6.450 40 30 KKEBMM O=C1C(Cl)=C(Cl)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(Nc2ccccc2)C(Cl)(Cl)C1(Cl)Cl ZINC000003123243 552291111 /nfs/dbraw/zinc/29/11/11/552291111.db2.gz XNBWGDCUYNJWEL-QGZVFWFLSA-N -1 1 583.535 6.046 40 30 KKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000005921587 552512696 /nfs/dbraw/zinc/51/26/96/552512696.db2.gz MIGSIQAGBLPGCE-QFIPXVFZSA-N -1 1 523.339 5.539 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc(OC(F)F)cc1 ZINC000012555506 553393275 /nfs/dbraw/zinc/39/32/75/553393275.db2.gz ORMQOAQXYVIZCN-DHRITJCHSA-N -1 1 510.906 5.487 40 30 KKEBMM CCCCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000013141499 553454389 /nfs/dbraw/zinc/45/43/89/553454389.db2.gz DOGJIIJPQLQGHU-PCLIKHOPSA-N -1 1 502.980 5.674 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000015162185 553528427 /nfs/dbraw/zinc/52/84/27/553528427.db2.gz HJWRVGIQAMOVEU-FQEVSTJZSA-N -1 1 513.731 5.794 40 30 KKEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000033705458 553969227 /nfs/dbraw/zinc/96/92/27/553969227.db2.gz OWBRDRVHNJUTHH-OOAXWGSJSA-N -1 1 518.542 5.840 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccccc1Br ZINC000097980720 553990576 /nfs/dbraw/zinc/99/05/76/553990576.db2.gz MQWFTXZRBFLLJX-QRVIBDJDSA-N -1 1 523.796 5.648 40 30 KKEBMM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(I)cc(I)c3[O-])S2)c1 ZINC000100111084 554221790 /nfs/dbraw/zinc/22/17/90/554221790.db2.gz JTUTUEDVKQZUJI-CHHVJCJISA-N -1 1 576.197 5.110 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000100298743 554289773 /nfs/dbraw/zinc/28/97/73/554289773.db2.gz UERBGJHELHJLNN-XJECJHNESA-N -1 1 602.315 9.764 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000100317254 554303315 /nfs/dbraw/zinc/30/33/15/554303315.db2.gz HHAGZSXPGCBUCL-IBBHUPRXSA-N -1 1 553.806 7.005 40 30 KKEBMM COc1cc(C=C2SC(=S)C(C[C@@H]3CCCO3)=C2[O-])c(Br)cc1OCc1ccccc1Cl ZINC000100356860 554337779 /nfs/dbraw/zinc/33/77/79/554337779.db2.gz IUOAEUZPEJMXPZ-NBSWYNPYSA-N -1 1 553.927 6.860 40 30 KKEBMM COc1cc(C=C2SC(=S)C(C[C@@H]3CCCO3)=C2[O-])c(Br)cc1OCc1ccccc1Cl ZINC000100356858 554337793 /nfs/dbraw/zinc/33/77/93/554337793.db2.gz IUOAEUZPEJMXPZ-WLCSKCRRSA-N -1 1 553.927 6.860 40 30 KKEBMM Cc1nc(SCC(=O)c2ccc([O-])c(O)c2)c(C#N)c(-c2ccccc2[N+](=O)[O-])c1C(=O)Nc1ccccc1 ZINC000100573358 554422100 /nfs/dbraw/zinc/42/21/00/554422100.db2.gz FCYXKWWRMNZEFB-UHFFFAOYSA-N -1 1 540.557 5.475 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000100958247 554541235 /nfs/dbraw/zinc/54/12/35/554541235.db2.gz TVXNFQQETDMDGT-OKCVXOCRSA-N -1 1 527.245 8.595 40 30 KKEBMM CCCCCCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1 ZINC000100987614 554548621 /nfs/dbraw/zinc/54/86/21/554548621.db2.gz HHAIBNXBNOIPJK-UHFFFAOYSA-N -1 1 544.995 9.075 40 30 KKEBMM COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000101262647 554697587 /nfs/dbraw/zinc/69/75/87/554697587.db2.gz XZHZCIVKJFKTTB-LOQAGMNQSA-N -1 1 638.871 7.727 40 30 KKEBMM N=C1N=C(c2ccc(Cl)cc2)/C(=N\Nc2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)S1 ZINC000102949636 555172702 /nfs/dbraw/zinc/17/27/02/555172702.db2.gz MCOPXCSGIVJKPB-AYCMPMEUSA-N -1 1 537.976 6.056 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(Br)cc(Br)c2O)c(C)c1 ZINC000102980428 555187339 /nfs/dbraw/zinc/18/73/39/555187339.db2.gz VWNLSNIHAFQEME-BHGWPJFGSA-N -1 1 598.273 5.689 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NC1C[C@H](c2ccccc2)Oc2ccccc21 ZINC000102983095 555188887 /nfs/dbraw/zinc/18/88/87/555188887.db2.gz ISTBTSAMRDNTNB-OCLLKXGGSA-N -1 1 549.008 6.389 40 30 KKEBMM CCCCCCCCCCCCCCCc1c(N[C@@](C)(CC(C)(C)O)[P@H](=O)[O-])c(=O)n(C)n1C ZINC000104192271 571376429 /nfs/dbraw/zinc/37/64/29/571376429.db2.gz CYKIYANETUHEAQ-AREMUKBSSA-N -1 1 501.693 6.114 40 30 KKEBMM [O-]c1c(Br)cc(/N=C/c2cc(Br)cc(Br)c2O)cc1Br ZINC000109952447 571430299 /nfs/dbraw/zinc/43/02/99/571430299.db2.gz XBNQMIKLLLUCLJ-BLLMUTORSA-N -1 1 528.820 5.898 40 30 KKEBMM O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000150458001 571505251 /nfs/dbraw/zinc/50/52/51/571505251.db2.gz MVVHMKTTXAXFSG-DPNNOFEESA-N -1 1 641.065 6.454 40 30 KKEBMM CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=NOC(=O)C=C6SC(=O)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000157544883 571529667 /nfs/dbraw/zinc/52/96/67/571529667.db2.gz ZZMXMKJLKOKAIO-RSVVWZHCSA-N -1 1 693.951 7.413 40 30 KKEBMM C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1)S(C)(=O)=O ZINC000408545027 572217434 /nfs/dbraw/zinc/21/74/34/572217434.db2.gz NNFVOBGTIHQNOD-UHFFFAOYSA-N -1 1 588.029 5.364 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n1 ZINC000408632158 572288438 /nfs/dbraw/zinc/28/84/38/572288438.db2.gz OCXIBQQEDFYXEY-MSXFZWOLSA-N -1 1 549.008 5.811 40 30 KKEBMM C#CCOc1c(Cl)cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1OCC ZINC000408632488 572288797 /nfs/dbraw/zinc/28/87/97/572288797.db2.gz QMUPJBFFMVXKOL-ODLFYWEKSA-N -1 1 520.394 5.416 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)[O-])n1 ZINC000408633025 572289708 /nfs/dbraw/zinc/28/97/08/572289708.db2.gz VATSDUUJINBPPS-KSEXSDGBSA-N -1 1 553.427 6.456 40 30 KKEBMM N#Cc1ccc(COc2ccc(C=C(Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)[O-])cc2Br)cc1 ZINC000408634120 572291112 /nfs/dbraw/zinc/29/11/12/572291112.db2.gz PHTGUYFBEMLSLT-UUYOSTAYSA-N -1 1 567.852 6.556 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(I)c(OCc4ccccc4C#N)c(OC)c3)C(=O)[O-])n2)c1 ZINC000408634330 572291358 /nfs/dbraw/zinc/29/13/58/572291358.db2.gz UMJAWDJETBQTPY-VROXFSQNSA-N -1 1 670.485 5.771 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[N-]C1=S ZINC000408902427 1069751942 /nfs/dbraw/zinc/75/19/42/1069751942.db2.gz NLVAUGMADGSTBK-LZYBPNLTSA-N -1 1 570.292 5.546 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408845888 1070052670 /nfs/dbraw/zinc/05/26/70/1070052670.db2.gz MBYUQONEFMWTPT-XSFVSMFZSA-N -1 1 567.450 5.830 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1cc(C)ccc1C ZINC000408907883 1070191811 /nfs/dbraw/zinc/19/18/11/1070191811.db2.gz PVSZTFUIFFILPB-FGVPMPITSA-N -1 1 604.251 5.842 40 30 KKEBMM CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc(I)c1[O-] ZINC000409077416 1070493038 /nfs/dbraw/zinc/49/30/38/1070493038.db2.gz FPOFGOVAJAKVMX-DSKMXOTJSA-N -1 1 508.425 6.230 40 30 KKEBMM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(I)cc(I)c2[O-])S1 ZINC000409234174 1070659948 /nfs/dbraw/zinc/65/99/48/1070659948.db2.gz MXOQDGDXXPGORH-MKMNVTDBSA-N -1 1 596.615 5.455 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408903656 1070902794 /nfs/dbraw/zinc/90/27/94/1070902794.db2.gz VLUFNCVWIHQHGW-OVCLIPMQSA-N -1 1 709.141 5.050 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[N-]C1=S ZINC000408903148 1070905495 /nfs/dbraw/zinc/90/54/95/1070905495.db2.gz QAFCFCHJTJLWKX-MKMNVTDBSA-N -1 1 699.135 5.594 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408902580 1070909975 /nfs/dbraw/zinc/90/99/75/1070909975.db2.gz KLFGLYUJFNJRSM-UDWIEESQSA-N -1 1 537.435 5.003 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902633 1070910564 /nfs/dbraw/zinc/91/05/64/1070910564.db2.gz PATSOSUWVRQDNT-LZYBPNLTSA-N -1 1 617.292 5.388 40 30 KKEBMM CCCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccc(C)cc1 ZINC000408912116 1071026274 /nfs/dbraw/zinc/02/62/74/1071026274.db2.gz LTSRQNDEJLLCGU-HBAVDNSESA-N -1 1 604.251 5.924 40 30 KKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408938533 1071330405 /nfs/dbraw/zinc/33/04/05/1071330405.db2.gz KVDFGFUEKBBFEM-NMJJDOENSA-N -1 1 503.440 7.439 40 30 KKEBMM CCOc1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc(I)c1[O-] ZINC000408727302 1071549606 /nfs/dbraw/zinc/54/96/06/1071549606.db2.gz DWEANEFZZHHBFD-WCMJOSRZSA-N -1 1 594.405 6.962 40 30 KKEBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@H]1C=CC=C(OS(=O)(=O)c2ccccc2)C1 ZINC000408736868 1071553966 /nfs/dbraw/zinc/55/39/66/1071553966.db2.gz AGBUWCACRFGXGU-DEOSSOPVSA-N -1 1 594.693 6.083 40 30 KKEBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@H]1C=CC=C[C@H]1OS(=O)(=O)c1ccccc1 ZINC000408736907 1071554447 /nfs/dbraw/zinc/55/44/47/1071554447.db2.gz CLYWVOZQHPKRBI-WUFINQPMSA-N -1 1 594.693 5.734 40 30 KKEBMM Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000408727344 1071600498 /nfs/dbraw/zinc/60/04/98/1071600498.db2.gz PRPUQBVKYOWDGZ-OGLMXYFKSA-N -1 1 506.526 5.125 40 30 KKEBMM CN1C(=O)/C(=C/c2ccc([O-])c(Br)c2)S/C1=N\c1ccc(Br)c(Cl)c1 ZINC000409018144 1071733992 /nfs/dbraw/zinc/73/39/92/1071733992.db2.gz XRRPHOCXFDGSJP-FBOOTJFSSA-N -1 1 502.615 5.804 40 30 KKEBMM O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1cc(Br)cc(I)c1[O-] ZINC000408773931 1071764082 /nfs/dbraw/zinc/76/40/82/1071764082.db2.gz UISVSONNDRLHPY-LFYBBSHMSA-N -1 1 570.033 5.958 40 30 KKEBMM CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1[O-] ZINC000409030089 1071800777 /nfs/dbraw/zinc/80/07/77/1071800777.db2.gz CFOXJSBHKHCZEZ-UHFFFAOYSA-N -1 1 627.417 7.846 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(Br)c(Cl)c1[O-] ZINC000409288660 1071927152 /nfs/dbraw/zinc/92/71/52/1071927152.db2.gz BEIKOELGEXCTBH-UHFFFAOYSA-N -1 1 538.785 6.212 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(Br)c(Br)c1[O-] ZINC000409300274 1072092085 /nfs/dbraw/zinc/09/20/85/1072092085.db2.gz VNFPPQBENFRHPN-UHFFFAOYSA-N -1 1 617.681 6.975 40 30 KKEBMM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c(Cl)c1Br ZINC000409315055 1072138435 /nfs/dbraw/zinc/13/84/35/1072138435.db2.gz MTVSWAUEAGASPF-JTQLQIEISA-N -1 1 543.643 5.685 40 30 KKEBMM COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc(Br)c1[O-] ZINC000409077968 1072150638 /nfs/dbraw/zinc/15/06/38/1072150638.db2.gz GVXQSOFZXONWEH-WGNGTQIVSA-N -1 1 575.956 8.032 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)o2)n1 ZINC000409101982 1072310114 /nfs/dbraw/zinc/31/01/14/1072310114.db2.gz ZSXFVRBSPHESDW-UVHMKAGCSA-N -1 1 525.055 6.831 40 30 KKEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409098295 1072333271 /nfs/dbraw/zinc/33/32/71/1072333271.db2.gz PIKAWJWKUFFQEI-IPBVOBEMSA-N -1 1 523.851 5.999 40 30 KKEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409106578 1072342539 /nfs/dbraw/zinc/34/25/39/1072342539.db2.gz OCUUVHFVTRXQLB-VPUKRXIYSA-N -1 1 585.320 5.827 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409133315 1072500248 /nfs/dbraw/zinc/50/02/48/1072500248.db2.gz QEHFOOQCQASXCK-WGOQTCKBSA-N -1 1 614.651 5.160 40 30 KKEBMM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c([O-])c(Cl)c1Br ZINC001531276744 1073041980 /nfs/dbraw/zinc/04/19/80/1073041980.db2.gz XNPQNJBNEQJPOV-YSURURNPSA-N -1 1 543.643 5.514 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409234944 1073047772 /nfs/dbraw/zinc/04/77/72/1073047772.db2.gz BCQHIXNDELOCSK-FJQPQQQZSA-N -1 1 606.223 5.234 40 30 KKEBMM CCOc1cc(/C=N/n2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)c(Br)c(Br)c1[O-] ZINC001531312314 1073090244 /nfs/dbraw/zinc/09/02/44/1073090244.db2.gz RWTRQVZHTWGYQM-DLDHGHKKSA-N -1 1 602.121 6.184 40 30 KKEBMM CCOc1cc(/C=N/n2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)c(Br)c(Cl)c1[O-] ZINC001531332181 1073114928 /nfs/dbraw/zinc/11/49/28/1073114928.db2.gz LYGBVTYVIRDWEJ-IVWJEFBKSA-N -1 1 557.670 6.075 40 30 KKEBMM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Br)c1Br ZINC001531333375 1073117799 /nfs/dbraw/zinc/11/77/99/1073117799.db2.gz JFZXUJUYMABISK-OEXWIMQBSA-N -1 1 588.094 5.794 40 30 KKEBMM COc1cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c(Br)c(Br)c1O ZINC000003139206 552294211 /nfs/dbraw/zinc/29/42/11/552294211.db2.gz MBLLRFAVWUGQJA-YSURURNPSA-N -1 1 518.161 6.190 40 30 KKEBMM C=CC(C)(C)c1c(OC(C)=O)cc2oc3c(OC(C)=O)c(OC(C)=O)cc(CC=C(C)C)c3c([O-])c-2c1=O ZINC000004963710 552490573 /nfs/dbraw/zinc/49/05/73/552490573.db2.gz XIIIGMHFKPCROD-UHFFFAOYSA-N -1 1 522.550 5.400 40 30 KKEBMM C=CC(C)(C)c1c([O-])c2c(cc1OC(C)=O)oc1c(OC(C)=O)c(OC(C)=O)cc(CC=C(C)C)c1c2=O ZINC000004963710 552490577 /nfs/dbraw/zinc/49/05/77/552490577.db2.gz XIIIGMHFKPCROD-UHFFFAOYSA-N -1 1 522.550 5.400 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)/N=C3/N=C4C=CC(Br)=CN4Cc4ccccc43)c2)cc1 ZINC000006250854 552575525 /nfs/dbraw/zinc/57/55/25/552575525.db2.gz ZVIPKFQJRSOHNT-URGPHPNLSA-N -1 1 577.460 5.103 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2cccc(/N=C3/C=C(c4ccccc4)[C@](O)(c4ccccc4)C3)c2)cc1 ZINC000012523942 553383147 /nfs/dbraw/zinc/38/31/47/553383147.db2.gz GPXVXPDRLPALHB-NLQIPDHASA-N -1 1 510.615 5.944 40 30 KKEBMM N=C1N=C(c2ccccc2)/C(=N\Nc2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)S1 ZINC000013134472 553452203 /nfs/dbraw/zinc/45/22/03/553452203.db2.gz MVCVAIAMHKFLIZ-RPEWCTTMSA-N -1 1 514.430 5.146 40 30 KKEBMM C=CCc1cccc(C2N(Cc3ccc(OC)cc3OC)CCCN2Cc2ccc(OC)cc2OC)c1[O-] ZINC000019326073 553613464 /nfs/dbraw/zinc/61/34/64/553613464.db2.gz WPSFYDFIOIFXTJ-UHFFFAOYSA-N -1 1 518.654 5.562 40 30 KKEBMM Cc1c2c(c(C)c(C)c1S(=O)(=O)N=C(NCCC[C@H](NC(=O)OCC1c3ccccc3-c3ccccc31)C(=O)[O-])NCC(F)(F)F)OC(C)(C)C2 ZINC000097950056 553803433 /nfs/dbraw/zinc/80/34/33/553803433.db2.gz JKZRKYJXBIGOTP-LJAQVGFWSA-N -1 1 730.806 5.884 40 30 KKEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000033864205 553975532 /nfs/dbraw/zinc/97/55/32/553975532.db2.gz NTRCMFIFPXUKMK-QOMWVZHYSA-N -1 1 520.514 5.232 40 30 KKEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1 ZINC000035223922 554041888 /nfs/dbraw/zinc/04/18/88/554041888.db2.gz TUEWKDIRVZPABA-PLRJNAJWSA-N -1 1 518.979 5.292 40 30 KKEBMM CC(C)(C)OC(=O)N=c1[nH]c(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1 ZINC000100018537 554181667 /nfs/dbraw/zinc/18/16/67/554181667.db2.gz ZPHOMRQKQWKQGP-TZHWMEPESA-N -1 1 529.618 6.288 40 30 KKEBMM C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000059136346 554382529 /nfs/dbraw/zinc/38/25/29/554382529.db2.gz MHIJZFRUMAFMMS-RCCKNPSSSA-N -1 1 516.550 5.503 40 30 KKEBMM Cc1cc2nc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4[O-])c3O)oc2cc1C ZINC000100936355 554530485 /nfs/dbraw/zinc/53/04/85/554530485.db2.gz GTPPUUSDNILDOK-IBBHUPRXSA-N -1 1 527.964 7.426 40 30 KKEBMM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4[O-])cc3)nc2c1 ZINC000100953490 554538144 /nfs/dbraw/zinc/53/81/44/554538144.db2.gz GHOLLZURYOYBOO-DQKNBXDWSA-N -1 1 539.473 8.818 40 30 KKEBMM CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102724124 555021025 /nfs/dbraw/zinc/02/10/25/555021025.db2.gz CEDHVXMBSQRJTQ-DYIKCSJPSA-N -1 1 512.650 6.785 40 30 KKEBMM CCCCCN1C(=O)C(=NNc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])c2ccccc21 ZINC000102983068 555188924 /nfs/dbraw/zinc/18/89/24/555188924.db2.gz LVTWQRMCNJDQRA-COOPMVRXSA-N -1 1 542.017 5.402 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2 ZINC000102983526 555189470 /nfs/dbraw/zinc/18/94/70/555189470.db2.gz VFLIZSZNDATBDG-OGLMXYFKSA-N -1 1 531.619 6.440 40 30 KKEBMM CCCSc1nc2ccc(NC(=O)CSc3nnc(NN=Cc4cc(Br)ccc4OC)[n-]3)cc2s1 ZINC000103566218 555450440 /nfs/dbraw/zinc/45/04/40/555450440.db2.gz DYBHIPDPWKIKRN-BHGWPJFGSA-N -1 1 592.570 5.864 40 30 KKEBMM CCCCCCCCCCCCCCCc1c(N[C@](C)(CC(C)(C)O)[P@H](=O)[O-])c(=O)n(C)n1C ZINC000104192275 571376376 /nfs/dbraw/zinc/37/63/76/571376376.db2.gz CYKIYANETUHEAQ-SANMLTNESA-N -1 1 501.693 6.114 40 30 KKEBMM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c(Cl)c1 ZINC000106017431 571410523 /nfs/dbraw/zinc/41/05/23/571410523.db2.gz CBIUFFUVQIAOIM-VWJSQJICSA-N -1 1 580.265 7.604 40 30 KKEBMM COc1ccc(-n2c3nc(-c4ccccc4)[n-]c(=O)c3sc2=NC(=Nc2ccccc2)c2ccc(C)cc2)cc1 ZINC000106332451 571411956 /nfs/dbraw/zinc/41/19/56/571411956.db2.gz ZVQHQQACTMJDEA-BBJOZJBISA-N -1 1 543.652 6.439 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000109502513 571429288 /nfs/dbraw/zinc/42/92/88/571429288.db2.gz XWWYZNXZGBHQJB-PGGKNCGUSA-N -1 1 567.031 6.944 40 30 KKEBMM [O-]c1c(Br)cc(Cl)cc1/C=N/c1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000109502531 571429305 /nfs/dbraw/zinc/42/93/05/571429305.db2.gz WRFBRDVBIRYXHT-PGGKNCGUSA-N -1 1 522.580 6.835 40 30 KKEBMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@@H](C)CCc1ccco1)C(=O)C(=O)C3C(C)C)C(=CN[C@@H](C)CCc1ccco1)C(=O)C(=O)C2C(C)C ZINC000150341516 571458157 /nfs/dbraw/zinc/45/81/57/571458157.db2.gz GPYZWDWHQBGWAN-GDXVNCRLSA-N -1 1 760.928 9.487 40 30 biogenic,in-vitro KKEBMM CCCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C([O-])C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1OC ZINC000150646618 571525059 /nfs/dbraw/zinc/52/50/59/571525059.db2.gz AWFITIJUTFEUSA-XIFFEERXSA-N -1 1 711.862 8.361 40 30 KKEBMM C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OCC)c1OCc1ccc(I)cc1 ZINC000408603969 572273788 /nfs/dbraw/zinc/27/37/88/572273788.db2.gz HXJUKOBVKOVADX-DHZHZOJOSA-N -1 1 575.359 5.277 40 30 KKEBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 ZINC000408606832 572275044 /nfs/dbraw/zinc/27/50/44/572275044.db2.gz QXVWACVTJSDWIE-DHINHOHASA-N -1 1 579.635 5.077 40 30 KKEBMM C#CCOc1ccc(Br)cc1C=C(Sc1nc(-c2cc(Cl)ccc2OC)n[nH]1)C(=O)[O-] ZINC000408631531 572287773 /nfs/dbraw/zinc/28/77/73/572287773.db2.gz KBOLFHVBDGUZBV-ZDLGFXPLSA-N -1 1 520.792 5.126 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Cl)ccc3OCc3ccc(C#N)cc3)C(=O)[O-])n2)c1 ZINC000408635294 572292440 /nfs/dbraw/zinc/29/24/40/572292440.db2.gz ZYRJLWVFSYAORB-MSXFZWOLSA-N -1 1 549.008 5.811 40 30 KKEBMM CC[C@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Cc5ccccc5)cc(Br)c4[O-])cc3)nc2c1 ZINC000254622676 572303168 /nfs/dbraw/zinc/30/31/68/572303168.db2.gz GHOLLZURYOYBOO-FQEVSTJZSA-N -1 1 539.473 8.818 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901260 1070167761 /nfs/dbraw/zinc/16/77/61/1070167761.db2.gz CRWIFPVVLUAKEE-OVCLIPMQSA-N -1 1 617.292 5.388 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(Br)cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408901785 1070169297 /nfs/dbraw/zinc/16/92/97/1070169297.db2.gz CEENKAWVZZHMLF-OVCLIPMQSA-N -1 1 709.141 5.050 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4Cl)cc3)c2C)C(=O)[N-]C1=S ZINC000408903369 1070186314 /nfs/dbraw/zinc/18/63/14/1070186314.db2.gz RSNRIPAGCXCCJY-YDZHTSKRSA-N -1 1 540.472 5.793 40 30 KKEBMM CCc1ccccc1/N=C1\S/C(=C/c2cc(I)cc(I)c2[O-])C(=O)N1CC ZINC000408910028 1070200433 /nfs/dbraw/zinc/20/04/33/1070200433.db2.gz ISVXCOJGBJHDGH-HBAVDNSESA-N -1 1 604.251 5.788 40 30 KKEBMM CCc1ccccc1/N=C1\S/C(=C/c2cc(I)cc(I)c2[O-])C(=O)N1C ZINC000408911907 1070205133 /nfs/dbraw/zinc/20/51/33/1070205133.db2.gz OVTBPPGUABNPQY-ZUJMPGSOSA-N -1 1 590.224 5.398 40 30 KKEBMM COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)c(Br)c(Br)c1[O-] ZINC000408917463 1070208210 /nfs/dbraw/zinc/20/82/10/1070208210.db2.gz UZLDZONZXLCNPU-FAQADOPASA-N -1 1 564.255 6.323 40 30 KKEBMM CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1[O-] ZINC000409047388 1070458922 /nfs/dbraw/zinc/45/89/22/1070458922.db2.gz UFYFCOYIAMVYJF-UHFFFAOYSA-N -1 1 613.390 7.803 40 30 KKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409092858 1070516782 /nfs/dbraw/zinc/51/67/82/1070516782.db2.gz ZWIVXWSJPZRSOM-XKJRVUDJSA-N -1 1 629.329 6.340 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408903729 1070901523 /nfs/dbraw/zinc/90/15/23/1070901523.db2.gz XROUJWYCSHOXHE-OVCLIPMQSA-N -1 1 526.239 5.148 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2C)C(=O)[N-]C1=S ZINC000408903662 1070902554 /nfs/dbraw/zinc/90/25/54/1070902554.db2.gz VTTXMSOFBCCBAZ-BUVRLJJBSA-N -1 1 550.478 5.248 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901708 1070917215 /nfs/dbraw/zinc/91/72/15/1070917215.db2.gz APXHOBGWTQARJG-AWNIVKPZSA-N -1 1 560.684 5.801 40 30 KKEBMM COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N/c3cc(Cl)ccc3[O-])c2-c2ccccc2)cc1 ZINC000408732635 1071577302 /nfs/dbraw/zinc/57/73/02/1071577302.db2.gz SVJNNRYHZHSWEI-FMFFXOCNSA-N -1 1 506.989 7.708 40 30 KKEBMM [O-]c1ccc(Cl)cc1/N=C/c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000408731803 1071580609 /nfs/dbraw/zinc/58/06/09/1071580609.db2.gz NBEUEJXCSGUUOQ-BIZUNTBRSA-N -1 1 527.849 8.683 40 30 KKEBMM O=C1/C(=C/c2cc(Br)cc(I)c2[O-])S/C(=N\c2ccccc2)N1C1CCCCC1 ZINC000408727896 1071598679 /nfs/dbraw/zinc/59/86/79/1071598679.db2.gz YAPITPLLBPSCLQ-TVNBHEQGSA-N -1 1 583.289 6.696 40 30 KKEBMM CCc1ccc(N=C2NC(=O)/C(=C/c3cc(I)cc(I)c3[O-])S2)cc1 ZINC000408761764 1071738812 /nfs/dbraw/zinc/73/88/12/1071738812.db2.gz LGJNBUCPIUNFFO-NVNXTCNLSA-N -1 1 576.197 5.055 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(Br)c(Br)c1[O-] ZINC000409301576 1072076220 /nfs/dbraw/zinc/07/62/20/1072076220.db2.gz AXDAQFZZVMAEHY-UHFFFAOYSA-N -1 1 648.105 6.694 40 30 KKEBMM O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409299982 1072095700 /nfs/dbraw/zinc/09/57/00/1072095700.db2.gz SYUDTQPROGNONG-UHFFFAOYSA-N -1 1 539.183 5.923 40 30 KKEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409069972 1072099619 /nfs/dbraw/zinc/09/96/19/1072099619.db2.gz YXGHYMRZOWWXGS-IPBVOBEMSA-N -1 1 615.302 5.950 40 30 KKEBMM O=C([O-])c1ccc(COc2c(Br)cc(C=NNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2Br)cc1 ZINC000409069595 1072100949 /nfs/dbraw/zinc/10/09/49/1072100949.db2.gz LTHCBSSIIZAECV-ORBVJSQLSA-N -1 1 617.172 6.862 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)cc2Br)n1 ZINC000409096938 1072231032 /nfs/dbraw/zinc/23/10/32/1072231032.db2.gz LQCKOEUYIMHNNA-KVSWJAHQSA-N -1 1 603.951 7.594 40 30 KKEBMM Cc1ccc(NC(=O)c2c3c(sc2N=Cc2ccc(Sc4nc(C)cc(=O)[n-]4)o2)CCCC3)cc1 ZINC000409095423 1072239573 /nfs/dbraw/zinc/23/95/73/1072239573.db2.gz HOFWVNBVZCBYRV-MZJWZYIUSA-N -1 1 504.637 6.486 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3cccnc3)CCCC4)cc2[N+](=O)[O-])n1 ZINC000409093689 1072250241 /nfs/dbraw/zinc/25/02/41/1072250241.db2.gz BCPAPEQBDCNCNG-XODNFHPESA-N -1 1 546.634 5.888 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)Nc2ccccc2)CC[C@@H](C(C)(C)C)C3)n1 ZINC000409101781 1072312850 /nfs/dbraw/zinc/31/28/50/1072312850.db2.gz XXFDWHMMWWJZHY-PKGWOTSESA-N -1 1 601.754 7.765 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)cc2Br)n1 ZINC000409101317 1072315288 /nfs/dbraw/zinc/31/52/88/1072315288.db2.gz BAIBIXAKBALLDV-ZGMFTJNUSA-N -1 1 660.059 8.866 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)cc2Br)n1 ZINC000409101313 1072315434 /nfs/dbraw/zinc/31/54/34/1072315434.db2.gz BAIBIXAKBALLDV-QALOVFNTSA-N -1 1 660.059 8.866 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc2[N+](=O)[O-])n1 ZINC000409100790 1072318529 /nfs/dbraw/zinc/31/85/29/1072318529.db2.gz WRJFAIPLINZJRH-OKCVXOCRSA-N -1 1 559.673 6.171 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)cc2Br)n1 ZINC000409099657 1072323826 /nfs/dbraw/zinc/32/38/26/1072323826.db2.gz RRYKSMLBRZLRJU-IPPBACCNSA-N -1 1 583.533 6.618 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)cc2[N+](=O)[O-])n1 ZINC000409100090 1072321601 /nfs/dbraw/zinc/32/16/01/1072321601.db2.gz PTSPIVMJQSAWEG-RWPZCVJISA-N -1 1 545.646 6.493 40 30 KKEBMM Cc1ccc(NC(=O)c2c3c(sc2N=Cc2cc([N+](=O)[O-])ccc2Sc2nc(C)cc(=O)[n-]2)CCCC3)cc1 ZINC000409107197 1072339709 /nfs/dbraw/zinc/33/97/09/1072339709.db2.gz VRBIKFAVRKRDKP-WKULSOCRSA-N -1 1 559.673 6.802 40 30 KKEBMM Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3C#N)c(Br)c2)cc1 ZINC000409367640 1072669941 /nfs/dbraw/zinc/66/99/41/1072669941.db2.gz GUVDUKCJTILHGK-UHFFFAOYSA-N -1 1 646.545 7.888 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c([O-])c(Cl)c1Br ZINC001531285254 1073053070 /nfs/dbraw/zinc/05/30/70/1073053070.db2.gz KNBUEJHPZWCZOK-OPEKNORGSA-N -1 1 557.670 5.904 40 30 KKEBMM CCN1C(=O)/C(=C/c2cc(Br)cc(I)c2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409239325 1073115541 /nfs/dbraw/zinc/11/55/41/1073115541.db2.gz MUIMMSRRSDDEKL-XJNHDJJHSA-N -1 1 547.187 5.522 40 30 KKEBMM Cc1ccc(-c2c3c4n(cc(-c5ccccc5)n4CCCC3)c2/C([O-])=N/S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000027526147 1073206558 /nfs/dbraw/zinc/20/65/58/1073206558.db2.gz FUMYDGFARKVXFR-UHFFFAOYSA-N -1 1 523.658 6.721 40 30 KKEBMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000005921378 552512744 /nfs/dbraw/zinc/51/27/44/552512744.db2.gz PRDPTOGWHPPMTQ-DEOSSOPVSA-N -1 1 538.394 5.648 40 30 KKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000005921378 552512746 /nfs/dbraw/zinc/51/27/46/552512746.db2.gz PRDPTOGWHPPMTQ-DEOSSOPVSA-N -1 1 538.394 5.648 40 30 KKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000005921208 552512752 /nfs/dbraw/zinc/51/27/52/552512752.db2.gz JHASIQVCTPXEJA-HSZRJFAPSA-N -1 1 536.378 5.417 40 30 KKEBMM COc1ccc2ccccc2c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000012586237 553399695 /nfs/dbraw/zinc/39/96/95/553399695.db2.gz CCEOEIGYUDZXEY-JVWAILMASA-N -1 1 504.568 5.620 40 30 KKEBMM O=[N+]([O-])c1ccc(N=NC=CCc2ccccc2[N+](=O)[O-])c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000012614075 553402420 /nfs/dbraw/zinc/40/24/20/553402420.db2.gz VPTIROPITLOWSE-BELFRPKZSA-N -1 1 501.908 5.068 40 30 KKEBMM O=[N+]([O-])c1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1Cl ZINC000012650521 553409585 /nfs/dbraw/zinc/40/95/85/553409585.db2.gz UFBAUGYDCHRIFF-SSDVNMTOSA-N -1 1 510.315 5.057 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C\c3ccc([O-])c(Cl)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000015015708 553525955 /nfs/dbraw/zinc/52/59/55/553525955.db2.gz JVIZLLYHZBBVIQ-ZVQXZKIVSA-N -1 1 503.838 7.778 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000034780686 554003748 /nfs/dbraw/zinc/00/37/48/554003748.db2.gz MTZJYTNGGZNKBG-MSXFZWOLSA-N -1 1 513.790 6.192 40 30 KKEBMM C=C(C)[C@H](CCC=C(C)C)[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000100017706 554181588 /nfs/dbraw/zinc/18/15/88/554181588.db2.gz GRBCIRZXESZBGJ-NKTVNEEOSA-N -1 1 602.812 8.915 40 30 in-vitro KKEBMM CCCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1OC ZINC000100300680 554291104 /nfs/dbraw/zinc/29/11/04/554291104.db2.gz JGKDHCNXQAHMIA-MUFRIFMGSA-N -1 1 529.862 7.287 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1 ZINC000100561516 554417958 /nfs/dbraw/zinc/41/79/58/554417958.db2.gz FUUNGEBKMREEDE-FQEVSTJZSA-N -1 1 520.276 6.390 40 30 KKEBMM [O-]c1c(Cl)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(I)cc1Cl ZINC000100958238 554541222 /nfs/dbraw/zinc/54/12/22/554541222.db2.gz CXANVEPYAVRJNR-OPEKNORGSA-N -1 1 516.593 7.298 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1N/N=C1/SC(=N)N=C1c1cc(F)ccc1F ZINC000102949573 555172684 /nfs/dbraw/zinc/17/26/84/555172684.db2.gz CUQZJPKTRDTZEM-YEYLIDDESA-N -1 1 519.986 5.624 40 30 KKEBMM Cc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])c(C)n1-c1ccccc1C ZINC000102981947 555188099 /nfs/dbraw/zinc/18/80/99/555188099.db2.gz JHPLLJAXCLSUTK-STBIYBPSSA-N -1 1 531.638 6.174 40 30 KKEBMM COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000102982333 555188454 /nfs/dbraw/zinc/18/84/54/555188454.db2.gz KCCVWCRHLHEVTA-FDAWAROLSA-N -1 1 612.624 5.401 40 30 KKEBMM O=[N+]([O-])c1ccc(N=NCc2c3ccccc3[nH]c2-c2ccccc2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982641 555188797 /nfs/dbraw/zinc/18/87/97/555188797.db2.gz REUGVRDICIFBLS-STBIYBPSSA-N -1 1 546.008 6.643 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[N-][NH+]=Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000102983548 555189458 /nfs/dbraw/zinc/18/94/58/555189458.db2.gz LSRNPIWWXLTGNA-MFKUBSTISA-N -1 1 544.977 5.003 40 30 KKEBMM O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1[N+](=O)[O-] ZINC000102983511 555189557 /nfs/dbraw/zinc/18/95/57/555189557.db2.gz MZQAAWBJZRVRKC-BIZUNTBRSA-N -1 1 606.620 5.801 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccc(Br)cc3)c([N+](=O)[O-])c2)cc1 ZINC000102985449 555190460 /nfs/dbraw/zinc/19/04/60/555190460.db2.gz KBHRRRAMMGNNCY-OEAKJJBVSA-N -1 1 519.377 5.003 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N/c1c(Br)cc(O)cc1Br ZINC000105981708 571409800 /nfs/dbraw/zinc/40/98/00/571409800.db2.gz HVNBWNMIKKAAGY-BLLMUTORSA-N -1 1 528.820 5.898 40 30 KKEBMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CN[C@H](C)CCc1ccco1)C(=O)C(=O)C3C(C)C)C(=CN[C@H](C)CCc1ccco1)C(=O)C(=O)C2C(C)C ZINC000150341510 571458146 /nfs/dbraw/zinc/45/81/46/571458146.db2.gz GPYZWDWHQBGWAN-OTGXODOQSA-N -1 1 760.928 9.487 40 30 biogenic,in-vitro KKEBMM [O-]c1ccc(Br)cc1C1N(CC/N=C\c2cc(Br)ccc2O)CCN1CC/N=C\c1cc(Br)ccc1O ZINC000150378957 571466701 /nfs/dbraw/zinc/46/67/01/571466701.db2.gz MPSBMKVQDPLADP-GMMGGFQHSA-N -1 1 695.250 5.945 40 30 KKEBMM [O-]c1ccc(Br)cc1C1N(CC/N=C/c2cc(Br)ccc2O)CCN1CC/N=C\c1cc(Br)ccc1O ZINC000150378959 571466819 /nfs/dbraw/zinc/46/68/19/571466819.db2.gz MPSBMKVQDPLADP-HWOVCRHXSA-N -1 1 695.250 5.945 40 30 KKEBMM C=CCOc1ccc(Br)cc1C=C(Sc1nc(-c2cc(Cl)ccc2OC)n[nH]1)C(=O)[O-] ZINC000408632141 572288445 /nfs/dbraw/zinc/28/84/45/572288445.db2.gz NTJYLEGSRAQESI-ZDLGFXPLSA-N -1 1 522.808 5.679 40 30 KKEBMM C#CCOc1c(Cl)cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1OC ZINC000408630505 572286168 /nfs/dbraw/zinc/28/61/68/572286168.db2.gz ATKJUXBLQYVJHP-ZDLGFXPLSA-N -1 1 506.367 5.026 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(Br)ccc3OCc3ccccc3C#N)C(=O)[O-])n2)c1 ZINC000408631576 572287693 /nfs/dbraw/zinc/28/76/93/572287693.db2.gz FSRZTEPKNKTMDP-MSXFZWOLSA-N -1 1 593.459 5.920 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccccc3OCc3ccc(C#N)cc3)C(=O)[O-])n2)c1 ZINC000408632487 572288870 /nfs/dbraw/zinc/28/88/70/572288870.db2.gz JEODBRLQSIIGQR-CFRMEGHHSA-N -1 1 514.563 5.157 40 30 KKEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1Br ZINC000408633318 572289926 /nfs/dbraw/zinc/28/99/26/572289926.db2.gz JVUMAOVOYIBUCH-YBEGLDIGSA-N -1 1 571.678 6.433 40 30 KKEBMM N#Cc1ccc(Cn2cc(C=C(Sc3nc(-c4ccc(Cl)cc4)n[nH]3)C(=O)[O-])c3ccccc32)cc1 ZINC000408634373 572291374 /nfs/dbraw/zinc/29/13/74/572291374.db2.gz QIAQZLCCYYUKKK-CFRMEGHHSA-N -1 1 511.994 6.218 40 30 KKEBMM C=CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423320 1069720393 /nfs/dbraw/zinc/72/03/93/1069720393.db2.gz VRPUKKHYTOKLGY-UHFFFAOYSA-N -1 1 522.605 5.840 40 30 KKEBMM COc1cccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OCC#N ZINC000108423455 1069722149 /nfs/dbraw/zinc/72/21/49/1069722149.db2.gz BNLKTAPNOBZFHR-UHFFFAOYSA-N -1 1 521.577 5.177 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902078 1070165026 /nfs/dbraw/zinc/16/50/26/1070165026.db2.gz FHTUULMFKBHGSB-YBFXNURJSA-N -1 1 541.854 5.647 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C(=O)[N-]C1=S ZINC000408900925 1070165988 /nfs/dbraw/zinc/16/59/88/1070165988.db2.gz ACYMIBKVIFFYCL-OQLLNIDSSA-N -1 1 570.292 5.546 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc4ccccc43)c(Br)c2)C(=O)[N-]C1=S ZINC000408902789 1070185000 /nfs/dbraw/zinc/18/50/00/1070185000.db2.gz LGZGACZNKGHBAF-YBFXNURJSA-N -1 1 586.305 5.757 40 30 KKEBMM C=CCN1C(=O)/C(=C\c2cc(Br)c(OCc3cccc4ccccc43)c(OC)c2)C(=O)[N-]C1=S ZINC000408903807 1070187800 /nfs/dbraw/zinc/18/78/00/1070187800.db2.gz ZRFOEXWQZJQXQJ-NDENLUEZSA-N -1 1 537.435 5.003 40 30 KKEBMM CCc1ccccc1/N=C1\S/C(=C/c2cc(I)cc(I)c2[O-])C(=O)N1C1CCCCC1 ZINC000408914903 1070214965 /nfs/dbraw/zinc/21/49/65/1070214965.db2.gz ZPMGHOYUXAUXRP-CIFGJUBISA-N -1 1 658.343 7.101 40 30 KKEBMM CCOC(=O)c1cc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCCCC4)n3)o2)ccc1Cl ZINC000409194356 1070612721 /nfs/dbraw/zinc/61/27/21/1070612721.db2.gz KJMSTIMUUIGJJG-UXHLAJHPSA-N -1 1 546.031 5.564 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[N-]C1=S ZINC000408903696 1070903377 /nfs/dbraw/zinc/90/33/77/1070903377.db2.gz WOKKYLYHYQGTLY-MKMNVTDBSA-N -1 1 560.684 5.801 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902541 1070909992 /nfs/dbraw/zinc/90/99/92/1070909992.db2.gz JJVPJGASGYVLFH-OVCLIPMQSA-N -1 1 526.239 5.148 40 30 KKEBMM C=CCN1C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccc([N+](=O)[O-])cc3)c2-c2ccccc2)C(=O)[N-]C1=S ZINC000408902840 1070907407 /nfs/dbraw/zinc/90/74/07/1070907407.db2.gz MBQISXFNSFDUJO-BWAHOGKJSA-N -1 1 534.597 5.532 40 30 KKEBMM COc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(Br)c3O)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408932052 1071254283 /nfs/dbraw/zinc/25/42/83/1071254283.db2.gz SMZNMRMLPMUVRW-WPDXGQDKSA-N -1 1 573.852 6.319 40 30 KKEBMM COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(Br)c1[O-] ZINC000408964716 1071417075 /nfs/dbraw/zinc/41/70/75/1071417075.db2.gz ZQGOOYDHLHOLLL-JFLMPSFJSA-N -1 1 513.457 6.887 40 30 KKEBMM CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c(Br)c(Br)c1[O-] ZINC000408961662 1071429801 /nfs/dbraw/zinc/42/98/01/1071429801.db2.gz DBHHCARGZNROJY-MDWZMJQESA-N -1 1 516.186 5.347 40 30 KKEBMM CCOc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(I)c1[O-] ZINC000408728510 1071596053 /nfs/dbraw/zinc/59/60/53/1071596053.db2.gz NTCCGOWRBKJCIH-MUFRIFMGSA-N -1 1 534.353 6.945 40 30 KKEBMM O=C1/C(=C/c2cc(Br)cc(I)c2[O-])S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000408727667 1071599016 /nfs/dbraw/zinc/59/90/16/1071599016.db2.gz VNMPMXBXCJUUTR-UILYKIRISA-N -1 1 605.295 6.432 40 30 KKEBMM Cc1cc(N=C2NC(=O)/C(=C/c3cc(Cl)cc(I)c3[O-])S2)cc(C)c1Br ZINC000408761041 1071695268 /nfs/dbraw/zinc/69/52/68/1071695268.db2.gz GVDCCSMEQKQVEH-NSIKDUERSA-N -1 1 563.642 5.921 40 30 KKEBMM O=C1NC(=Nc2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@H]3c2ccccc2)S/C1=C\c1cc(I)cc(I)c1[O-] ZINC000408782311 1071812042 /nfs/dbraw/zinc/81/20/42/1071812042.db2.gz GWAMDFUUMGQRNE-TYPSZKACSA-N -1 1 795.484 8.371 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(Br)c(Br)c1[O-] ZINC000409295297 1071979836 /nfs/dbraw/zinc/97/98/36/1071979836.db2.gz DPKTVCMWRQEOGR-UHFFFAOYSA-N -1 1 662.132 7.084 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)NC3CCCCC3)CCCC4)cc2Br)n1 ZINC000409093070 1072255609 /nfs/dbraw/zinc/25/56/09/1072255609.db2.gz ZCKHPSDEAHHVRW-UVHMKAGCSA-N -1 1 575.554 6.751 40 30 KKEBMM O=C([O-])c1ccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2I)cc1 ZINC000409103495 1072359988 /nfs/dbraw/zinc/35/99/88/1072359988.db2.gz HFYJIOXRPKEFSL-YPXUMCKCSA-N -1 1 541.267 5.428 40 30 KKEBMM COc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc(I)c1[O-] ZINC000409353716 1072519400 /nfs/dbraw/zinc/51/94/00/1072519400.db2.gz QCYMVOPAHOSWMU-FJEPWZHXSA-N -1 1 548.380 7.172 40 30 KKEBMM C#CCn1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409372255 1072646061 /nfs/dbraw/zinc/64/60/61/1072646061.db2.gz MHBIVOJLVFXYRB-UHFFFAOYSA-N -1 1 513.601 6.263 40 30 KKEBMM Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cn(Cc3ccccc3C#N)c3ccccc23)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409367993 1072666677 /nfs/dbraw/zinc/66/66/77/1072666677.db2.gz PJZDROJSXQSDSL-UHFFFAOYSA-N -1 1 590.687 7.550 40 30 KKEBMM COc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Cl)c1[O-] ZINC001531100014 1072929655 /nfs/dbraw/zinc/92/96/55/1072929655.db2.gz OWFHZZUPSZANMY-OPVMPGTRSA-N -1 1 543.643 5.469 40 30 KKEBMM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Br)c1Br ZINC001531333374 1073117870 /nfs/dbraw/zinc/11/78/70/1073117870.db2.gz JFZXUJUYMABISK-CTWDJJQWSA-N -1 1 588.094 5.794 40 30 KKEBMM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1[O-] ZINC000409249144 1073143312 /nfs/dbraw/zinc/14/33/12/1073143312.db2.gz JOUQQLANRPMPQY-RIYZIHGNSA-N -1 1 546.668 6.169 40 30 KKEBMM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@H](CC(=O)NCc2ccc([O-])c(Cl)c2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547212426 1073192616 /nfs/dbraw/zinc/19/26/16/1073192616.db2.gz SARAAPKUVZSKQK-MWWQNTRASA-N -1 1 670.498 5.670 40 30 KKEBMM COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C([C@@H](CC(=O)NCc2ccc([O-])c(Cl)c2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C ZINC001547212427 1073192695 /nfs/dbraw/zinc/19/26/95/1073192695.db2.gz SARAAPKUVZSKQK-ZRJIPITBSA-N -1 1 670.498 5.670 40 30 KKEBMM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c(I)c2)cc1C(C)C ZINC000409277306 1073336855 /nfs/dbraw/zinc/33/68/55/1073336855.db2.gz APAIRHDSKQFHRL-UHFFFAOYSA-N -1 1 567.427 6.086 40 30 KKEBMM Cc1ccc2nc(-c3ccc(/N=C/c4cc(Cl)cc(I)c4O)cc3[O-])oc2c1 ZINC000003184692 552301141 /nfs/dbraw/zinc/30/11/41/552301141.db2.gz LTKIBVQVYSGERF-YSURURNPSA-N -1 1 504.711 6.223 40 30 KKEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(OC)c(OC)c1 ZINC000012652202 553409713 /nfs/dbraw/zinc/40/97/13/553409713.db2.gz TUEWKDIRVZPABA-NCELDCMTSA-N -1 1 518.979 5.292 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1N/N=C1/SC(=N)N=C1c1ccc(F)cc1 ZINC000013134410 553452117 /nfs/dbraw/zinc/45/21/17/553452117.db2.gz PBBMXLASMQLENY-YIAPCPFMSA-N -1 1 501.996 5.485 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccccc3Br)c([N+](=O)[O-])c2)c(C)c1 ZINC000025390881 553807289 /nfs/dbraw/zinc/80/72/89/553807289.db2.gz KGZOUYUMBCVKTA-YDZHTSKRSA-N -1 1 503.378 5.221 40 30 KKEBMM N=C1N=C(c2ccc(Cl)cc2)/C(=N/Nc2cccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)S1 ZINC000097982626 554003995 /nfs/dbraw/zinc/00/39/95/554003995.db2.gz MCOPXCSGIVJKPB-BTFAFPOJSA-N -1 1 537.976 6.056 40 30 KKEBMM COc1cc(/C=C2\S/C(=N\c3c(C)cccc3C)N(c3ccccc3)C2=O)c(Br)c(Br)c1[O-] ZINC000100322466 554306647 /nfs/dbraw/zinc/30/66/47/554306647.db2.gz GVPDPQBEAOCRCC-NLUNMYGVSA-N -1 1 588.321 7.351 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000100561521 554418082 /nfs/dbraw/zinc/41/80/82/554418082.db2.gz AWOIABCTICOLJH-FQEVSTJZSA-N -1 1 520.276 6.390 40 30 KKEBMM COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000059690889 554424900 /nfs/dbraw/zinc/42/49/00/554424900.db2.gz XZHZCIVKJFKTTB-OGWOFQPNSA-N -1 1 638.871 7.727 40 30 KKEBMM CCOC(=O)c1c2c(sc1/N=C/c1cc(Cc3ccccc3Cl)cc(Br)c1[O-])CCCC2 ZINC000100936322 554530068 /nfs/dbraw/zinc/53/00/68/554530068.db2.gz QMYLUZSAAYJOCW-CCVNUDIWSA-N -1 1 532.887 7.267 40 30 KKEBMM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Cc5ccccc5)cc(Br)c4[O-])cc3)nc2c1 ZINC000100953485 554538042 /nfs/dbraw/zinc/53/80/42/554538042.db2.gz GHOLLZURYOYBOO-VKRUEJSUSA-N -1 1 539.473 8.818 40 30 KKEBMM O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c1)c1ccc(Cl)cc1Cl ZINC000100958209 554541123 /nfs/dbraw/zinc/54/11/23/554541123.db2.gz JZBJMCLUVOLWSR-WCMJOSRZSA-N -1 1 554.271 8.055 40 30 KKEBMM [O-]c1c(Cl)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000100958243 554541193 /nfs/dbraw/zinc/54/11/93/554541193.db2.gz FASJVDPEIXEUSX-FABQOPTDSA-N -1 1 523.419 9.002 40 30 KKEBMM CCCCCCCCOC(=O)c1c(C)oc2c1cc([N-]S(=O)(=O)c1ccc(C)cc1)c1ccccc21 ZINC000102629036 554988933 /nfs/dbraw/zinc/98/89/33/554988933.db2.gz YMZHSVZKARJKCA-UHFFFAOYSA-N -1 1 507.652 7.521 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)/N=C3\N=C4C=CC(Br)=CN4Cc4ccccc43)c2)cc1 ZINC000102944530 555171358 /nfs/dbraw/zinc/17/13/58/555171358.db2.gz ZVIPKFQJRSOHNT-BXVZCJGGSA-N -1 1 577.460 5.103 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000102982305 555188348 /nfs/dbraw/zinc/18/83/48/555188348.db2.gz PGKDORDWRWBNRF-WPWMEQJKSA-N -1 1 532.534 5.332 40 30 KKEBMM Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000102983140 555188988 /nfs/dbraw/zinc/18/89/88/555188988.db2.gz NZCGYVFWNKXRDI-VULFUBBASA-N -1 1 545.408 5.643 40 30 KKEBMM Cc1nn(-c2ccccc2)c(N2CCCC2)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(Cl)cc1 ZINC000102984234 555189886 /nfs/dbraw/zinc/18/98/86/555189886.db2.gz WAGOQCHPKMENPR-RDRPBHBLSA-N -1 1 580.070 5.589 40 30 KKEBMM CCc1ccc(/N=C2\S/C(=C\c3cc(OC)c([O-])c(Br)c3Br)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000103842036 571362431 /nfs/dbraw/zinc/36/24/31/571362431.db2.gz LGMGDCPMDCZOOZ-UCQUXUAUSA-N -1 1 616.375 7.859 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000150599254 571522569 /nfs/dbraw/zinc/52/25/69/571522569.db2.gz NXVZHDGIVLJFKD-SANMLTNESA-N -1 1 628.663 6.822 40 30 KKEBMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNC(C)(C)CO)C(=O)C(=O)C3C(C)C)C(=CNC(C)(C)CO)C(=O)C(=O)C2C(C)C ZINC000150639327 571524654 /nfs/dbraw/zinc/52/46/54/571524654.db2.gz RMMATJYJZOUEGW-GACBQCINSA-N -1 1 660.808 5.800 40 30 KKEBMM CCCCCCCOc1ccc(C(c2c(C)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000163444447 571535336 /nfs/dbraw/zinc/53/53/36/571535336.db2.gz FJUWOJRCKFARPZ-UHFFFAOYSA-N -1 1 640.697 7.432 40 30 KKEBMM C=CCOc1c(I)cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1I ZINC000408630491 572286181 /nfs/dbraw/zinc/28/61/81/572286181.db2.gz AJKIEQNGCAXOKU-MFOYZWKCSA-N -1 1 695.704 6.126 40 30 KKEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1Br ZINC000408634885 572291987 /nfs/dbraw/zinc/29/19/87/572291987.db2.gz XPXFMSMSVNBVHP-LSCVHKIXSA-N -1 1 597.285 5.797 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C(=O)[O-])n2)c1 ZINC000408635279 572292428 /nfs/dbraw/zinc/29/24/28/572292428.db2.gz ZTSRKWARNDFVJR-MSXFZWOLSA-N -1 1 561.689 5.926 40 30 KKEBMM C=CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423123 1069718594 /nfs/dbraw/zinc/71/85/94/1069718594.db2.gz VTEXVZGFTRVWRW-UHFFFAOYSA-N -1 1 586.648 6.869 40 30 KKEBMM CCOc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000108423277 1069719235 /nfs/dbraw/zinc/71/92/35/1069719235.db2.gz WQBXXPPLDVFQLS-UHFFFAOYSA-N -1 1 535.604 5.567 40 30 KKEBMM C=CCOc1ccc(Br)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423250 1069719662 /nfs/dbraw/zinc/71/96/62/1069719662.db2.gz IKLYHIGETKSPDJ-UHFFFAOYSA-N -1 1 571.475 6.594 40 30 KKEBMM O=C1/C(=C/c2cc(I)cc(I)c2[O-])S/C(=N\c2ccccc2F)N1C1CCCCC1 ZINC000408877801 1070112728 /nfs/dbraw/zinc/11/27/28/1070112728.db2.gz WZNGCHXELVATPH-RMDJWUOASA-N -1 1 648.279 6.677 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(I)c2)C(=O)[N-]C1=S ZINC000408903141 1070185763 /nfs/dbraw/zinc/18/57/63/1070185763.db2.gz PVXNNSVMSJCKQY-AWNIVKPZSA-N -1 1 652.135 5.752 40 30 KKEBMM CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(Br)c(Br)c1[O-] ZINC000408960118 1070322590 /nfs/dbraw/zinc/32/25/90/1070322590.db2.gz BZRZVFYXYXKXCF-NTEUORMPSA-N -1 1 512.223 5.516 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(Cl)cc(I)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409232060 1070657774 /nfs/dbraw/zinc/65/77/74/1070657774.db2.gz NTKPTSORVJAHAX-FJQPQQQZSA-N -1 1 514.772 5.283 40 30 KKEBMM O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc([O-])c(I)c1 ZINC000409278078 1070723834 /nfs/dbraw/zinc/72/38/34/1070723834.db2.gz CVIIAHWVJJXNLE-UHFFFAOYSA-N -1 1 535.263 5.275 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)c(Br)c(Cl)c1[O-] ZINC000409305431 1070799836 /nfs/dbraw/zinc/79/98/36/1070799836.db2.gz NGPZGQWLLNTLCM-UHFFFAOYSA-N -1 1 570.871 6.516 40 30 KKEBMM C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1OCc1ccc(Br)cc1 ZINC000409335025 1070854717 /nfs/dbraw/zinc/85/47/17/1070854717.db2.gz YJWOWITZYLFHJM-JXMROGBWSA-N -1 1 514.332 5.045 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903763 1070902050 /nfs/dbraw/zinc/90/20/50/1070902050.db2.gz YOEYQWWHPYGDMF-VGOFMYFVSA-N -1 1 556.265 5.156 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(Cl)c2)C(=O)[N-]C1=S ZINC000408903043 1070906657 /nfs/dbraw/zinc/90/66/57/1070906657.db2.gz OJEZJSQRENWDEA-MKMNVTDBSA-N -1 1 516.233 5.692 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Cl)c2)C(=O)[N-]C1=S ZINC000408903114 1070907482 /nfs/dbraw/zinc/90/74/82/1070907482.db2.gz PMILUOGJXBWNDD-AWNIVKPZSA-N -1 1 516.233 5.692 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc4ccccc4c3)cc2Br)C(=O)[N-]C1=S ZINC000408902152 1070913182 /nfs/dbraw/zinc/91/31/82/1070913182.db2.gz KYFNAMRBQXUXER-FYJGNVAPSA-N -1 1 551.462 5.393 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901717 1070917425 /nfs/dbraw/zinc/91/74/25/1070917425.db2.gz AWLAAYOPBIUHFO-RIYZIHGNSA-N -1 1 526.239 5.148 40 30 KKEBMM CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c(Br)c(Br)c1[O-] ZINC000408961813 1071404753 /nfs/dbraw/zinc/40/47/53/1071404753.db2.gz OBNUESGSUSFCBM-NTEUORMPSA-N -1 1 528.222 5.216 40 30 KKEBMM Clc1cccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1Cl ZINC000408724372 1071525922 /nfs/dbraw/zinc/52/59/22/1071525922.db2.gz DJRRWNWGBFKMPL-MUFRIFMGSA-N -1 1 516.392 6.215 40 30 KKEBMM CCCCCCCO[C@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737465 1071614213 /nfs/dbraw/zinc/61/42/13/1071614213.db2.gz RDQGWXOUAKIKMK-VMPREFPWSA-N -1 1 552.719 7.316 40 30 KKEBMM Cc1cc(N=C2NC(=O)/C(=C\c3cc(Br)cc(I)c3[O-])S2)cc(C)c1Br ZINC000408755122 1071646602 /nfs/dbraw/zinc/64/66/02/1071646602.db2.gz PSOCERWKUQWTFM-MKMNVTDBSA-N -1 1 608.093 6.030 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)c(Br)c1[O-] ZINC000409278659 1071797623 /nfs/dbraw/zinc/79/76/23/1071797623.db2.gz FJTMQPJFULZHJY-UHFFFAOYSA-N -1 1 535.236 5.566 40 30 KKEBMM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c([O-])c(Cl)c2Br)cc1C(C)C ZINC000409287678 1071943865 /nfs/dbraw/zinc/94/38/65/1071943865.db2.gz XZBWEWACNBHYFA-UHFFFAOYSA-N -1 1 584.898 6.906 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(Br)c(Cl)c1[O-] ZINC000409307032 1072005039 /nfs/dbraw/zinc/00/50/39/1072005039.db2.gz RPMUYYOWCZNKBR-UHFFFAOYSA-N -1 1 543.643 5.685 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3ccccc3o2)c(Br)c(Br)c1[O-] ZINC000409304815 1072032902 /nfs/dbraw/zinc/03/29/02/1072032902.db2.gz LBUFHBRAYMHWMH-UHFFFAOYSA-N -1 1 569.209 5.931 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(Br)c(Br)c1[O-] ZINC000409314833 1072141600 /nfs/dbraw/zinc/14/16/00/1072141600.db2.gz UBUKAHOOMRNTAU-UHFFFAOYSA-N -1 1 628.159 6.718 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1 ZINC000409085782 1072172757 /nfs/dbraw/zinc/17/27/57/1072172757.db2.gz DIKKSIYANVIFTP-IBHWIDAOSA-N -1 1 636.199 8.419 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=C3S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)cc2[N+](=O)[O-])n1 ZINC000409097231 1072229646 /nfs/dbraw/zinc/22/96/46/1072229646.db2.gz GDWXHAXZDXZUAB-VGXLKVBOSA-N -1 1 569.668 6.223 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CCCC4)cc2[N+](=O)[O-])n1 ZINC000409095950 1072237201 /nfs/dbraw/zinc/23/72/01/1072237201.db2.gz JDDOKZKKAAPLSO-IPPBACCNSA-N -1 1 580.091 7.147 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)Nc2cccnc2)CCCC3)n1 ZINC000409101952 1072312281 /nfs/dbraw/zinc/31/22/81/1072312281.db2.gz ZQJIIPZPVYMRGJ-XODNFHPESA-N -1 1 546.634 5.888 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)cc2Br)n1 ZINC000409105871 1072347518 /nfs/dbraw/zinc/34/75/18/1072347518.db2.gz JLAHPCZPUKWZCL-VLCQYKRPSA-N -1 1 625.614 8.213 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1 ZINC000409104826 1072353002 /nfs/dbraw/zinc/35/30/02/1072353002.db2.gz FTEJESOTBBMIJK-PKGWOTSESA-N -1 1 601.754 7.765 40 30 KKEBMM C=CCOc1ccc(Br)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409369585 1072658428 /nfs/dbraw/zinc/65/84/28/1072658428.db2.gz PXNDZGICXPKWRP-UHFFFAOYSA-N -1 1 571.475 7.002 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409192183 1072857873 /nfs/dbraw/zinc/85/78/73/1072857873.db2.gz VIHQAFRBEDEHDL-WPWMEQJKSA-N -1 1 628.678 5.550 40 30 KKEBMM CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)c(Br)c1[O-] ZINC000409210272 1072966117 /nfs/dbraw/zinc/96/61/17/1072966117.db2.gz JAFXLYMVANILTI-QKVZCINJSA-N -1 1 506.260 5.405 40 30 KKEBMM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Cl)c1Br ZINC001531249470 1073005245 /nfs/dbraw/zinc/00/52/45/1073005245.db2.gz MTVSWAUEAGASPF-OEXWIMQBSA-N -1 1 543.643 5.685 40 30 KKEBMM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c([O-])c(Br)c1Br ZINC001531333056 1073116806 /nfs/dbraw/zinc/11/68/06/1073116806.db2.gz ATUVXLALHUWQOH-YSURURNPSA-N -1 1 588.094 5.623 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2CC)c(Br)c(Br)c1[O-] ZINC000409287181 1073338585 /nfs/dbraw/zinc/33/85/85/1073338585.db2.gz SQQBJMKMEMQJLL-UHFFFAOYSA-N -1 1 574.067 5.233 40 30 KKEBMM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3ccco3)C2)cc1OC ZINC000010343833 553335144 /nfs/dbraw/zinc/33/51/44/553335144.db2.gz HHQXDVRXHLJUKE-YRVHBCJASA-N -1 1 516.550 5.062 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(-c4ccc(F)cc4)o3)c([N+](=O)[O-])c2)cc1 ZINC000012531415 553386415 /nfs/dbraw/zinc/38/64/15/553386415.db2.gz MYZCHRHKJFQVDI-CVKSISIWSA-N -1 1 510.503 5.249 40 30 KKEBMM CCN(CC)c1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])c(O)c1 ZINC000012564582 553396249 /nfs/dbraw/zinc/39/62/49/553396249.db2.gz VVHLVOWKTCMEJF-MFKUBSTISA-N -1 1 517.995 5.047 40 30 KKEBMM COc1ccc(Oc2ccc(CN=Nc3c(Cl)c(Cl)nc(C(=O)[O-])c3Cl)cc2[N+](=O)[O-])cc1 ZINC000014360373 553513973 /nfs/dbraw/zinc/51/39/73/553513973.db2.gz PEUKDIUFMLVAPL-PGGKNCGUSA-N -1 1 511.705 5.895 40 30 KKEBMM [O-]c1ccc(Cl)cc1C1N(CC/N=C/c2cc(Cl)ccc2O)CCN1CC/N=C/c1cc(Cl)ccc1O ZINC000019326438 553613476 /nfs/dbraw/zinc/61/34/76/553613476.db2.gz DRYRYNSOSSAEQK-LCTMICICSA-N -1 1 561.897 5.618 40 30 KKEBMM Cc1nn2c(nc(Cl)c3ccccc32)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000097984164 554014603 /nfs/dbraw/zinc/01/46/03/554014603.db2.gz FCEPZSSZUSYWAN-CCVNUDIWSA-N -1 1 564.027 5.616 40 30 KKEBMM Cc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(N3CCCC3)c(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)c2)cc1 ZINC000097984895 554019237 /nfs/dbraw/zinc/01/92/37/554019237.db2.gz WWSKTQGVHAPLOK-USLOJTSYSA-N -1 1 618.681 7.022 40 30 KKEBMM C=C(C)[C@@H](CCC=C(C)C)[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000100017711 554181582 /nfs/dbraw/zinc/18/15/82/554181582.db2.gz GRBCIRZXESZBGJ-PWMSFCGJSA-N -1 1 602.812 8.915 40 30 in-vitro KKEBMM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-] ZINC000038162492 554273699 /nfs/dbraw/zinc/27/36/99/554273699.db2.gz DBDOHTONOYWUGR-FOKLQQMPSA-N -1 1 506.150 5.872 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000100300139 554290542 /nfs/dbraw/zinc/29/05/42/554290542.db2.gz PJRCKRQTQUVCKT-IIHBXENTSA-N -1 1 588.235 8.889 40 30 KKEBMM COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000059690885 554424966 /nfs/dbraw/zinc/42/49/66/554424966.db2.gz XZHZCIVKJFKTTB-OYPXDCJLSA-N -1 1 638.871 7.727 40 30 KKEBMM O=C1/C(=C/c2cc(Br)c(O)c([O-])c2Br)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000101018279 554561293 /nfs/dbraw/zinc/56/12/93/554561293.db2.gz GIBDHTLKZIHIRV-AFECXINISA-N -1 1 546.240 6.431 40 30 KKEBMM O=C1/C(=C/c2cc(Br)c([O-])c(O)c2Br)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000101018279 554561296 /nfs/dbraw/zinc/56/12/96/554561296.db2.gz GIBDHTLKZIHIRV-AFECXINISA-N -1 1 546.240 6.431 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000102625993 554987906 /nfs/dbraw/zinc/98/79/06/554987906.db2.gz WARFPYLTJYTHME-XMMPIXPASA-N -1 1 611.120 6.480 40 30 KKEBMM CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCCC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102869084 555098504 /nfs/dbraw/zinc/09/85/04/555098504.db2.gz XSNYUNULXNPZAW-RTOKGZNSSA-N -1 1 556.703 7.266 40 30 KKEBMM Cc1cc(Br)c([O-])c(/C(=N/[C@H](C)C/N=C(\c2ccccc2)c2cc(C)cc(Br)c2O)c2ccccc2)c1 ZINC000104230002 571377506 /nfs/dbraw/zinc/37/75/06/571377506.db2.gz ZVXCMQYQSQXILU-UCNHVMMXSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1cc(Br)c([O-])c(/C(=N/C[C@@H](C)/N=C(\c2ccccc2)c2cc(C)cc(Br)c2O)c2ccccc2)c1 ZINC000104230002 571377507 /nfs/dbraw/zinc/37/75/07/571377507.db2.gz ZVXCMQYQSQXILU-UCNHVMMXSA-N -1 1 620.385 8.003 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000107145560 571419838 /nfs/dbraw/zinc/41/98/38/571419838.db2.gz KAIBIUJQLRNGBU-YDZHTSKRSA-N -1 1 523.796 5.648 40 30 KKEBMM O=C1/C(=C/c2cc(I)cc(I)c2[O-])S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000150383429 571467809 /nfs/dbraw/zinc/46/78/09/571467809.db2.gz HQNJJMDXFDWDCT-UILYKIRISA-N -1 1 652.295 6.274 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N\c1ccc(Oc2ccc(/N=C\c3cc(Br)cc(Br)c3O)cc2)cc1 ZINC000150406540 571479627 /nfs/dbraw/zinc/47/96/27/571479627.db2.gz DUKADOPRWIQVPZ-ZCGSTTEMSA-N -1 1 724.041 9.441 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cccc(Br)c2)cc1OC ZINC000150540071 571520547 /nfs/dbraw/zinc/52/05/47/571520547.db2.gz DJLNLXLYWJWGCZ-HHHXNRCGSA-N -1 1 674.598 7.546 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cccc(Cl)c2)cc1OC ZINC000150540057 571520648 /nfs/dbraw/zinc/52/06/48/571520648.db2.gz AAQRJOQTRQJORD-HHHXNRCGSA-N -1 1 630.147 7.437 40 30 KKEBMM [O-]c1cc(Br)c(/N=C/c2cc(I)cc(I)c2O)c(Br)c1 ZINC000150599671 571522513 /nfs/dbraw/zinc/52/25/13/571522513.db2.gz KURBSBMSZWAOBV-BLLMUTORSA-N -1 1 622.820 5.583 40 30 KKEBMM CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C([O-])C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1OC ZINC000150646611 571525006 /nfs/dbraw/zinc/52/50/06/571525006.db2.gz FUBXRVMGHIJQFM-WJOKGBTCSA-N -1 1 685.799 8.102 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)[O-])n1 ZINC000408630807 572286548 /nfs/dbraw/zinc/28/65/48/572286548.db2.gz CVBXDVMKBLTECJ-ROTLSHHCSA-N -1 1 542.020 6.226 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccccc2OCc2ccccc2C#N)C(=O)[O-])n1 ZINC000408630873 572286742 /nfs/dbraw/zinc/28/67/42/572286742.db2.gz DKBADJWSQJDOFY-FMCGGJTJSA-N -1 1 518.982 5.802 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccc(C#N)cc3)c(Br)c2)C(=O)[O-])n1 ZINC000408630939 572286871 /nfs/dbraw/zinc/28/68/71/572286871.db2.gz DUMQZGBEBUVQTI-KSEXSDGBSA-N -1 1 597.878 6.565 40 30 KKEBMM CC[C@@H](C)c1ccc2oc(-c3ccc(N=Cc4cc(Cc5ccccc5)cc(Br)c4[O-])cc3)nc2c1 ZINC000254622681 572303087 /nfs/dbraw/zinc/30/30/87/572303087.db2.gz GHOLLZURYOYBOO-HXUWFJFHSA-N -1 1 539.473 8.818 40 30 KKEBMM COc1ccc(C[N-]C(=O)c2ccccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 ZINC000095671347 1069687102 /nfs/dbraw/zinc/68/71/02/1069687102.db2.gz VPBQGOYEGONVPP-UHFFFAOYSA-N -1 1 559.322 6.821 40 30 KKEBMM C=CCOC(=O)c1ccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)cc1 ZINC000108423060 1069717308 /nfs/dbraw/zinc/71/73/08/1069717308.db2.gz AQYLSCMJVMNPPB-UHFFFAOYSA-N -1 1 586.648 6.869 40 30 KKEBMM C=CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC ZINC000108423256 1069719313 /nfs/dbraw/zinc/71/93/13/1069719313.db2.gz UKKKWMLSGBSSSC-UHFFFAOYSA-N -1 1 536.632 6.230 40 30 KKEBMM CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1[O-] ZINC000408784383 1069911594 /nfs/dbraw/zinc/91/15/94/1069911594.db2.gz SCCCOEMANLUYKR-UHFFFAOYSA-N -1 1 524.249 6.317 40 30 KKEBMM C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(Br)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408857680 1070068083 /nfs/dbraw/zinc/06/80/83/1070068083.db2.gz LQFJDEPLGPJPJG-FWVGVEIRSA-N -1 1 597.316 6.942 40 30 KKEBMM COc1cc(/C=N/[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408875967 1070108720 /nfs/dbraw/zinc/10/87/20/1070108720.db2.gz IGFKLJSOMPXIMZ-OPEKNORGSA-N -1 1 589.251 5.564 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc4ccccc43)cc2Br)C(=O)[N-]C1=S ZINC000408901674 1070169192 /nfs/dbraw/zinc/16/91/92/1070169192.db2.gz AGJUOPWXJSKUAY-UDWIEESQSA-N -1 1 537.435 5.003 40 30 KKEBMM O=C1/C(=C\c2cc(I)cc(I)c2[O-])S/C(=N\c2ccccc2)N1Cc1ccccc1 ZINC000408906197 1070179756 /nfs/dbraw/zinc/17/97/56/1070179756.db2.gz IDYOAUIXKDIADD-BYVRFLJOSA-N -1 1 638.268 6.406 40 30 KKEBMM O=C1/C(=C\c2cc(I)cc(I)c2[O-])S/C(=N\c2ccccc2)N1CCc1ccccc1 ZINC000408906743 1070180508 /nfs/dbraw/zinc/18/05/08/1070180508.db2.gz KABUUEKGCHBOBQ-ZDGMEELJSA-N -1 1 652.295 6.448 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc4ccccc43)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903291 1070186368 /nfs/dbraw/zinc/18/63/68/1070186368.db2.gz WZRHQPKPUNHLDV-FYJGNVAPSA-N -1 1 598.462 5.235 40 30 KKEBMM CCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)cc(Br)c2[O-])C2=C1CC(C)(C)CC2=O ZINC000409042711 1070447459 /nfs/dbraw/zinc/44/74/59/1070447459.db2.gz XNDCQMKGSYPZSQ-UHFFFAOYSA-N -1 1 551.319 6.623 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3cccc4ccccc43)cc2Br)C(=O)[N-]C1=S ZINC000408903531 1070903885 /nfs/dbraw/zinc/90/38/85/1070903885.db2.gz ZFZAOXDRTYWILZ-FYJGNVAPSA-N -1 1 551.462 5.393 40 30 KKEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl ZINC000408902921 1070908014 /nfs/dbraw/zinc/90/80/14/1070908014.db2.gz SEIBRIVTYCXIPR-UDWIEESQSA-N -1 1 531.461 5.512 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902682 1070908545 /nfs/dbraw/zinc/90/85/45/1070908545.db2.gz PVEYMDCSWXCYSA-LICLKQGHSA-N -1 1 580.298 5.002 40 30 KKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@H]43)cc2)cc(Br)c1[O-] ZINC000408938538 1071330542 /nfs/dbraw/zinc/33/05/42/1071330542.db2.gz KVDFGFUEKBBFEM-PRZWFUNJSA-N -1 1 503.440 7.439 40 30 KKEBMM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccc(C(=O)[O-])c(O)c4)o3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000408719643 1071546654 /nfs/dbraw/zinc/54/66/54/1071546654.db2.gz NVJCVEZVFXXAFF-XICOUIIWSA-N -1 1 603.683 6.493 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Br)c1[O-] ZINC000409278479 1071804544 /nfs/dbraw/zinc/80/45/44/1071804544.db2.gz FDLNKQSODGZGCH-UHFFFAOYSA-N -1 1 588.094 5.578 40 30 KKEBMM O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccc([O-])c(I)c1 ZINC000409290919 1071884239 /nfs/dbraw/zinc/88/42/39/1071884239.db2.gz VPSFFUHRTQPOHD-UHFFFAOYSA-N -1 1 586.183 5.765 40 30 KKEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409070099 1072098457 /nfs/dbraw/zinc/09/84/57/1072098457.db2.gz XLRRXFMVLFOWLN-VPUKRXIYSA-N -1 1 538.320 5.985 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1 ZINC000409085760 1072176002 /nfs/dbraw/zinc/17/60/02/1072176002.db2.gz DGDCRCPOZHWYII-BYEGDDEQSA-N -1 1 507.641 6.385 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)c(Br)c(Cl)c1[O-] ZINC000409326569 1072246324 /nfs/dbraw/zinc/24/63/24/1072246324.db2.gz LYGBVTYVIRDWEJ-LLVKDONJSA-N -1 1 557.670 6.075 40 30 KKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000409092860 1072259273 /nfs/dbraw/zinc/25/92/73/1072259273.db2.gz ZXQOBNIBAVETNQ-XKJRVUDJSA-N -1 1 537.878 6.389 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000409323027 1072277136 /nfs/dbraw/zinc/27/71/36/1072277136.db2.gz MDBRWSIVIVNLPE-UHFFFAOYSA-N -1 1 588.094 5.623 40 30 KKEBMM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc([O-])c(Br)c1 ZINC000409319239 1072311692 /nfs/dbraw/zinc/31/16/92/1072311692.db2.gz CKSZQSWCXVMSIT-UHFFFAOYSA-N -1 1 505.210 5.557 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=C2S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)n1 ZINC000409101736 1072312785 /nfs/dbraw/zinc/31/27/85/1072312785.db2.gz QVSFYDIMHCXSJU-VGXLKVBOSA-N -1 1 569.668 6.223 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)n1 ZINC000409106109 1072345267 /nfs/dbraw/zinc/34/52/67/1072345267.db2.gz MCWLHYPVHPQLFH-IBHWIDAOSA-N -1 1 636.199 8.419 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409188349 1072882924 /nfs/dbraw/zinc/88/29/24/1072882924.db2.gz GYMQBNYDWDVSKH-MTDXEUNCSA-N -1 1 642.705 5.941 40 30 KKEBMM Cc1ccc(-c2cn3c(/C([O-])=N/S(=O)(=O)c4ccc(C)cc4)c(-c4ccccc4)c4c3n2CCCC4)cc1 ZINC000027028643 1073204615 /nfs/dbraw/zinc/20/46/15/1073204615.db2.gz CGLCXUSSHFDQKG-UHFFFAOYSA-N -1 1 523.658 6.721 40 30 KKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000005921339 552512713 /nfs/dbraw/zinc/51/27/13/552512713.db2.gz MIGSIQAGBLPGCE-JOCHJYFZSA-N -1 1 523.339 5.539 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2cccc(/N=C3/C=C(c4ccccc4)[C@@](O)(c4ccccc4)C3)c2)cc1 ZINC000012523943 553383215 /nfs/dbraw/zinc/38/32/15/553383215.db2.gz GPXVXPDRLPALHB-RLOJTZTKSA-N -1 1 510.615 5.944 40 30 KKEBMM O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012600676 553401656 /nfs/dbraw/zinc/40/16/56/553401656.db2.gz OKPVAPBLFTYVNK-SSDVNMTOSA-N -1 1 510.315 5.057 40 30 KKEBMM CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970189 553950888 /nfs/dbraw/zinc/95/08/88/553950888.db2.gz RJKYDZIIHBPKRO-MHZLTWQESA-N -1 1 558.656 6.420 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NC3C[C@H](c4ccccc4)Oc4ccccc43)c([N+](=O)[O-])c2)c(C)c1 ZINC000097980741 553990667 /nfs/dbraw/zinc/99/06/67/553990667.db2.gz MTOPAWNDVPUHMM-VRZRMRDFSA-N -1 1 542.617 6.352 40 30 KKEBMM Cc1cc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000100299561 554290345 /nfs/dbraw/zinc/29/03/45/554290345.db2.gz UQAXHFSHVJBXTN-KCSSXMTESA-N -1 1 539.429 7.803 40 30 KKEBMM CCCCCCCCn1c2ccccc2nc1/N=C\c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000100700615 554451682 /nfs/dbraw/zinc/45/16/82/554451682.db2.gz ZPFAHBIJRXCVTF-SWKFRHMKSA-N -1 1 502.684 7.257 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cc(Br)ccc3Cl)nc2c1 ZINC000100935908 554529396 /nfs/dbraw/zinc/52/93/96/554529396.db2.gz DCLWZAAHCVGHPW-IBBHUPRXSA-N -1 1 596.706 8.720 40 30 KKEBMM Cc1cc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])ccc1-c1cc2ccccc2oc1=O ZINC000100935905 554529549 /nfs/dbraw/zinc/52/95/49/554529549.db2.gz CEUSPEGAZJPKGZ-KCSSXMTESA-N -1 1 524.414 7.578 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3ccc(F)cc3)nc2c1 ZINC000100936324 554530416 /nfs/dbraw/zinc/53/04/16/554530416.db2.gz UXWPVAHSQFVQAY-IBBHUPRXSA-N -1 1 535.800 8.097 40 30 KKEBMM COc1cc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000100958257 554541185 /nfs/dbraw/zinc/54/11/85/554541185.db2.gz WZKAHSPWAIXZNE-ATZGPIRCSA-N -1 1 589.873 8.157 40 30 KKEBMM CCCCCCCCCCCCCCCCCC(=O)Nc1cc(=O)n(-c2cc(Cl)ccc2Cl)[n-]1 ZINC000100988391 554549162 /nfs/dbraw/zinc/54/91/62/554549162.db2.gz TZJQPCWYCJOGCA-UHFFFAOYSA-N -1 1 510.550 8.421 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2cc(/N=C/c3ccc(-c4ccccc4)cc3)ccc2N2CCCCC2)cc1 ZINC000102957770 555174393 /nfs/dbraw/zinc/17/43/93/555174393.db2.gz OSDZHJVAICPVND-AWSUPERCSA-N -1 1 525.674 6.904 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1 ZINC000102982338 555188331 /nfs/dbraw/zinc/18/83/31/555188331.db2.gz MLNPHQJWZTUCBJ-LQKURTRISA-N -1 1 588.627 5.454 40 30 KKEBMM COc1ccc2cc(C(C)N=Nc3ccc(S(=O)(=O)Nc4ccccc4C(=O)[O-])cc3[N+](=O)[O-])ccc2c1 ZINC000102982367 555188643 /nfs/dbraw/zinc/18/86/43/555188643.db2.gz HTKFUDZBVHKDAR-JVWAILMASA-N -1 1 534.550 5.092 40 30 KKEBMM Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-] ZINC000102983082 555188993 /nfs/dbraw/zinc/18/89/93/555188993.db2.gz SVXFUQBQEOYYNT-UVHMKAGCSA-N -1 1 563.398 5.782 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NCc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000102983516 555189401 /nfs/dbraw/zinc/18/94/01/555189401.db2.gz PHLXRRHMOBJNKF-VUTHCHCSSA-N -1 1 538.589 5.694 40 30 KKEBMM Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=[NH+][N-]c1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000102983574 555189547 /nfs/dbraw/zinc/18/95/47/555189547.db2.gz ICAAWRXJZNQWIJ-RDRPBHBLSA-N -1 1 580.070 5.589 40 30 KKEBMM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109503621 571429273 /nfs/dbraw/zinc/42/92/73/571429273.db2.gz JDFCJWTWGRIGDC-AMVVHIIESA-N -1 1 578.806 7.572 40 30 KKEBMM CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000109511269 571429394 /nfs/dbraw/zinc/42/93/94/571429394.db2.gz MWZZNBLIRLSWIX-MZJWZYIUSA-N -1 1 530.875 6.373 40 30 KKEBMM Cc1cc(-c2ccc(/N=C/c3cc(Br)cc(Br)c3O)c(C)c2)ccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000150349564 571461519 /nfs/dbraw/zinc/46/15/19/571461519.db2.gz UIQGHMLZYREZTO-AWNSZPOUSA-N -1 1 736.096 9.933 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(/N=C/c2cc(Br)cc(Br)c2O)CC1 ZINC000150376453 571466515 /nfs/dbraw/zinc/46/65/15/571466515.db2.gz WUUBJNQPQURCMI-WDBPGAOMSA-N -1 1 639.968 5.133 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N\N1CCN(/N=C\c2cc(Br)cc(Br)c2O)CC1 ZINC000150376448 571466520 /nfs/dbraw/zinc/46/65/20/571466520.db2.gz WUUBJNQPQURCMI-RJVPWCEXSA-N -1 1 639.968 5.133 40 30 KKEBMM Cc1ccc(N[C@@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)/C(=N\S(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000150396656 571476596 /nfs/dbraw/zinc/47/65/96/571476596.db2.gz XTVIQDKONOLNRA-OKWPKLMVSA-N -1 1 771.186 8.269 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1OC ZINC000150624791 571523687 /nfs/dbraw/zinc/52/36/87/571523687.db2.gz ALPXJRWSMLHJDW-XIFFEERXSA-N -1 1 711.862 8.217 40 30 KKEBMM CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C=C6SC(=O)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000157545008 571529617 /nfs/dbraw/zinc/52/96/17/571529617.db2.gz ZZMXMKJLKOKAIO-RNEQEEQKSA-N -1 1 693.951 7.413 40 30 KKEBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 ZINC000408606833 572275057 /nfs/dbraw/zinc/27/50/57/572275057.db2.gz QXVWACVTJSDWIE-VGZDNEPHSA-N -1 1 579.635 5.077 40 30 KKEBMM C=CCOc1c(I)cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1I ZINC000408631952 572288292 /nfs/dbraw/zinc/28/82/92/572288292.db2.gz BONRFWSUACOYDI-YBEGLDIGSA-N -1 1 665.678 6.117 40 30 KKEBMM C=CCOC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423096 1069717772 /nfs/dbraw/zinc/71/77/72/1069717772.db2.gz RZKOPJNHBWPHLT-UHFFFAOYSA-N -1 1 621.093 7.522 40 30 KKEBMM C=CCOc1ccc(Cl)cc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423212 1069719586 /nfs/dbraw/zinc/71/95/86/1069719586.db2.gz AJPBRLVXXADVTJ-UHFFFAOYSA-N -1 1 527.024 6.484 40 30 KKEBMM COc1cc(/C=C2\S/C(=N\c3ccc([N+](=O)[O-])cc3)N(CCc3c[nH]c4ccccc34)C2=O)c(Br)c(Br)c1[O-] ZINC000408942382 1070302582 /nfs/dbraw/zinc/30/25/82/1070302582.db2.gz XPZURSDNXSNNJR-HPFIJACOSA-N -1 1 672.355 7.162 40 30 KKEBMM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc([O-])c(Br)c3)c2C(=O)NCc2ccco2)C1 ZINC000409088262 1070521690 /nfs/dbraw/zinc/52/16/90/1070521690.db2.gz WLXDJTMMGZLFJZ-VXBIXPQQSA-N -1 1 515.473 6.641 40 30 KKEBMM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(OC)c([O-])c(Br)c2Br)cc1C(C)C ZINC000409276509 1070721797 /nfs/dbraw/zinc/72/17/97/1070721797.db2.gz SAGMBZWHKQOSCX-UHFFFAOYSA-N -1 1 629.349 7.015 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Cl)c1[O-] ZINC000409283275 1070736436 /nfs/dbraw/zinc/73/64/36/1070736436.db2.gz OWFHZZUPSZANMY-UHFFFAOYSA-N -1 1 543.643 5.469 40 30 KKEBMM C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408877702 1070806818 /nfs/dbraw/zinc/80/68/18/1070806818.db2.gz XVKYXJXPPWKSQB-XGDJZLPKSA-N -1 1 644.316 6.784 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc4ccccc4c3)cc2Br)C(=O)[N-]C1=S ZINC000408903674 1070903472 /nfs/dbraw/zinc/90/34/72/1070903472.db2.gz WANRMJGZLVIHPB-UDWIEESQSA-N -1 1 537.435 5.003 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408903285 1070904891 /nfs/dbraw/zinc/90/48/91/1070904891.db2.gz QHVCJVDLSHRFFF-YBFXNURJSA-N -1 1 586.305 5.757 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc4ccccc43)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903079 1070906752 /nfs/dbraw/zinc/90/67/52/1070906752.db2.gz UKNVZXZKSYONIL-FYJGNVAPSA-N -1 1 551.462 5.393 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[N-]C1=S ZINC000408902894 1070908077 /nfs/dbraw/zinc/90/80/77/1070908077.db2.gz NDSYUBWFEDFYNN-MKMNVTDBSA-N -1 1 605.135 5.910 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)C(=O)[N-]C1=S ZINC000408902719 1070908652 /nfs/dbraw/zinc/90/86/52/1070908652.db2.gz QJLVITAIAZOTDM-CXUHLZMHSA-N -1 1 526.239 5.148 40 30 KKEBMM O=C1/C(=C/c2cc(I)cc(I)c2[O-])S/C(=N\c2ccccc2)N1Cc1ccco1 ZINC000408917898 1071141176 /nfs/dbraw/zinc/14/11/76/1071141176.db2.gz CKOAFHRWXSMRBW-CVIYBKFLSA-N -1 1 628.229 5.999 40 30 KKEBMM O=C([O-])c1ccccc1-c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCCCC3)n2)o1 ZINC000408973740 1071447107 /nfs/dbraw/zinc/44/71/07/1071447107.db2.gz QPTKQRVCRGLZFE-LQKURTRISA-N -1 1 501.522 5.149 40 30 KKEBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C(OS(=O)(=O)c2ccccc2)C1 ZINC000408736869 1071553759 /nfs/dbraw/zinc/55/37/59/1071553759.db2.gz AGBUWCACRFGXGU-XMMPIXPASA-N -1 1 594.693 6.083 40 30 KKEBMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]/N=C\c1cc(-c2ccccc2)n(-c2ccc(Br)cc2)c1-c1ccccc1 ZINC000408732182 1071578732 /nfs/dbraw/zinc/57/87/32/1071578732.db2.gz PAAKUNQDKUVCQX-GTWSWNCMSA-N -1 1 601.482 6.794 40 30 KKEBMM CCCCCCCO[C@@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737461 1071614242 /nfs/dbraw/zinc/61/42/42/1071614242.db2.gz RDQGWXOUAKIKMK-FQLXRVMXSA-N -1 1 552.719 7.316 40 30 KKEBMM COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c(Br)c2)cc1C(C)C ZINC000409288829 1071924961 /nfs/dbraw/zinc/92/49/61/1071924961.db2.gz JKOODAXQAUXDED-UHFFFAOYSA-N -1 1 506.400 5.854 40 30 KKEBMM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(OC)c([O-])c(Cl)c3Br)cc21 ZINC000409308627 1072202840 /nfs/dbraw/zinc/20/28/40/1072202840.db2.gz ZGHDEXUMWBORBL-UHFFFAOYSA-N -1 1 554.784 5.831 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)c(Br)c(Cl)c1[O-] ZINC000409326570 1072246308 /nfs/dbraw/zinc/24/63/08/1072246308.db2.gz LYGBVTYVIRDWEJ-NSHDSACASA-N -1 1 557.670 6.075 40 30 KKEBMM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000409326275 1072249001 /nfs/dbraw/zinc/24/90/01/1072249001.db2.gz JFZXUJUYMABISK-SNVBAGLBSA-N -1 1 588.094 5.794 40 30 KKEBMM Cc1ccc(NC(=O)c2c3c(sc2N=Cc2ccc(Sc4nc(C)cc(=O)[n-]4)c([N+](=O)[O-])c2)CCCC3)cc1 ZINC000409101449 1072314344 /nfs/dbraw/zinc/31/43/44/1072314344.db2.gz YICZJYRODAMDBG-WKULSOCRSA-N -1 1 559.673 6.802 40 30 KKEBMM O=C([O-])COc1c(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br ZINC000409102563 1072364706 /nfs/dbraw/zinc/36/47/06/1072364706.db2.gz YPSNVPPGFLOKRG-GEVRCRHISA-N -1 1 541.074 5.048 40 30 KKEBMM Cc1ccc(-n2c(-c3ccccc3)cc(/C=N\[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2-c2ccccc2)cc1 ZINC000409331202 1072370777 /nfs/dbraw/zinc/37/07/77/1072370777.db2.gz DAJWGWQUZFQLAK-YQYKVWLJSA-N -1 1 536.613 6.340 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c(Br)c(Br)c1[O-] ZINC000409406272 1072758791 /nfs/dbraw/zinc/75/87/91/1072758791.db2.gz WZIPORLWRQYXKV-UHFFFAOYSA-N -1 1 529.188 5.185 40 30 KKEBMM CCOc1cc(/C=N/n2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)c(Br)c(Br)c1[O-] ZINC001531312318 1073090356 /nfs/dbraw/zinc/09/03/56/1073090356.db2.gz RWTRQVZHTWGYQM-IVWJEFBKSA-N -1 1 602.121 6.184 40 30 KKEBMM CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc([O-])c(Br)c2)cc1C(C)C ZINC000409286838 1073341201 /nfs/dbraw/zinc/34/12/01/1073341201.db2.gz XAZZQXOECIDGJL-UHFFFAOYSA-N -1 1 520.427 6.244 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc2ccccc2c1O ZINC000012311357 553357137 /nfs/dbraw/zinc/35/71/37/553357137.db2.gz XLSBFOGTCSMNBN-CVKSISIWSA-N -1 1 510.959 5.744 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc(Cl)c(Cl)c1 ZINC000012622470 553404056 /nfs/dbraw/zinc/40/40/56/553404056.db2.gz MTZJYTNGGZNKBG-WYMPLXKRSA-N -1 1 513.790 6.192 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1N/N=C1/SC(=N)N=C1c1ccc(F)cc1 ZINC000013134471 553452214 /nfs/dbraw/zinc/45/22/14/553452214.db2.gz JIFGOLRHJYJYHS-YIAPCPFMSA-N -1 1 501.996 5.485 40 30 KKEBMM O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1)c1ccccc1 ZINC000016476829 553565688 /nfs/dbraw/zinc/56/56/88/553565688.db2.gz OQYYOWDWCFIWGT-OCSSWDANSA-N -1 1 519.826 7.402 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC(F)F)cc3OC(F)F)c([N+](=O)[O-])c2)cc1 ZINC000096021892 553718181 /nfs/dbraw/zinc/71/81/81/553718181.db2.gz FJYXVMWNOROLAB-KKMKTNMSSA-N -1 1 558.466 5.053 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccc(Br)cc3)c([N+](=O)[O-])c2)cc1 ZINC000097980689 553990273 /nfs/dbraw/zinc/99/02/73/553990273.db2.gz KBHRRRAMMGNNCY-UCQKPKSFSA-N -1 1 519.377 5.003 40 30 KKEBMM Cc1cc(C)cc(C/N=C2/NC(=O)/C(=C/c3cc(Br)cc(I)c3[O-])S2)c1 ZINC000100131522 554225750 /nfs/dbraw/zinc/22/57/50/554225750.db2.gz GONTXRATQXSRMD-APSNUPSMSA-N -1 1 543.224 5.136 40 30 KKEBMM O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])cc1)c1cccc(Cl)c1 ZINC000038179861 554273984 /nfs/dbraw/zinc/27/39/84/554273984.db2.gz YHAJEANHVXAWBS-OCSSWDANSA-N -1 1 519.826 7.402 40 30 KKEBMM Cc1cc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])ccc1NC(=O)c1cc2ccccc2o1 ZINC000100298062 554289399 /nfs/dbraw/zinc/28/93/99/554289399.db2.gz BLWAIKKYUFYRQH-ATZGPIRCSA-N -1 1 573.874 8.456 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cc(F)c(F)cc3Cl)nc2c1 ZINC000100301862 554291694 /nfs/dbraw/zinc/29/16/94/554291694.db2.gz HVGDMBKRADMLHS-HIWRWHBISA-N -1 1 553.790 8.236 40 30 KKEBMM CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)cc1[N+](=O)[O-] ZINC000100310086 554299674 /nfs/dbraw/zinc/29/96/74/554299674.db2.gz BKAMHOVDTVFHGD-UHFFFAOYSA-N -1 1 634.792 7.829 40 30 KKEBMM CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)[O-] ZINC000064858333 554518569 /nfs/dbraw/zinc/51/85/69/554518569.db2.gz KLRDCIPGNCOJEG-GDLZYMKVSA-O -1 1 652.827 7.188 40 30 in-vitro KKEBMM COc1ccc([N-]S(=O)(=O)c2cc(/N=C/c3ccc4c(c3)OCCO4)ccc2N2CCCCC2)cc1 ZINC000102957774 555174406 /nfs/dbraw/zinc/17/44/06/555174406.db2.gz OKWLCGNESOPIRP-TURZUDJPSA-N -1 1 507.612 5.008 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2 ZINC000102968704 555180921 /nfs/dbraw/zinc/18/09/21/555180921.db2.gz NLUNVGRLFAPFJE-MUFRIFMGSA-N -1 1 566.064 7.093 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NC1C[C@H](c2ccccc2)Oc2ccccc21 ZINC000102983100 555188909 /nfs/dbraw/zinc/18/89/09/555188909.db2.gz ISTBTSAMRDNTNB-LZHZFTAVSA-N -1 1 549.008 6.389 40 30 KKEBMM Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=CCc1ccc2c(c1)OCO2)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104289625 571378426 /nfs/dbraw/zinc/37/84/26/571378426.db2.gz NWOVWQPMMWSTFW-XQPMMHNNSA-N -1 1 603.573 6.486 40 30 KKEBMM N#CC1(c2ccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3Cl)cc2)CC1 ZINC000222839592 571404382 /nfs/dbraw/zinc/40/43/82/571404382.db2.gz WEWFUPMCTFWBPE-UHFFFAOYSA-N -1 1 516.406 5.367 40 30 KKEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1Cl ZINC000150457615 571504999 /nfs/dbraw/zinc/50/49/99/571504999.db2.gz ILZZLMUFUFSJDS-IBBHUPRXSA-N -1 1 645.477 6.434 40 30 KKEBMM CCOc1cc([N+](=O)[O-])cc(/C=N/c2cc(-c3nc4cc(/N=C/c5cc([N+](=O)[O-])cc(OCC)c5O)ccc4o3)ccc2Br)c1[O-] ZINC000150509363 571519648 /nfs/dbraw/zinc/51/96/48/571519648.db2.gz FFNKSCFPYMKONY-KXJQYHRCSA-N -1 1 690.463 7.784 40 30 KKEBMM CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(Br)c(/N=C/c5cc([N+](=O)[O-])cc(OCC)c5O)c4)nc3c2)c1[O-] ZINC000150509363 571519650 /nfs/dbraw/zinc/51/96/50/571519650.db2.gz FFNKSCFPYMKONY-KXJQYHRCSA-N -1 1 690.463 7.784 40 30 KKEBMM CCCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C([O-])C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1OC ZINC000150646613 571525021 /nfs/dbraw/zinc/52/50/21/571525021.db2.gz FUBXRVMGHIJQFM-HKBQPEDESA-N -1 1 685.799 8.102 40 30 KKEBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)S/C(=N\c2ccc(Cl)cc2)N1c1ccc(Cl)cc1 ZINC000408527192 572159748 /nfs/dbraw/zinc/15/97/48/572159748.db2.gz BGVZNPDQWHWICF-LUCNWFJPSA-N -1 1 520.235 7.270 40 30 KKEBMM CCCCCCCCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1Br ZINC000408540610 572206243 /nfs/dbraw/zinc/20/62/43/572206243.db2.gz UJPJSTQPPBFFSF-RVDMUPIBSA-N -1 1 507.313 6.440 40 30 KKEBMM CCOc1cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408631385 572287459 /nfs/dbraw/zinc/28/74/59/572287459.db2.gz IHEDYYKGSYRJOH-MXAYSNPKSA-N -1 1 563.035 6.201 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccc(C#N)cc4)c(Br)c3)C(=O)[O-])n2)c1 ZINC000408634878 572291939 /nfs/dbraw/zinc/29/19/39/572291939.db2.gz XOCZWWRHOYHXHZ-VROXFSQNSA-N -1 1 593.459 5.920 40 30 KKEBMM CC(C)(C)OC(=O)N=c1[nH]c(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[O-])cs1 ZINC000256016269 572305125 /nfs/dbraw/zinc/30/51/25/572305125.db2.gz ZPHOMRQKQWKQGP-UHFFFAOYSA-N -1 1 529.618 6.288 40 30 KKEBMM COc1cccc(OC)c1C[N-]C(=O)c1ccccc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095671344 1069687136 /nfs/dbraw/zinc/68/71/36/1069687136.db2.gz URXIISIXXMLFPE-UHFFFAOYSA-N -1 1 589.348 6.829 40 30 KKEBMM C#CCOc1c(Br)cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423388 1069721014 /nfs/dbraw/zinc/72/10/14/1069721014.db2.gz MTQSICMVNOKDJF-UHFFFAOYSA-N -1 1 599.485 6.049 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408853557 1070070484 /nfs/dbraw/zinc/07/04/84/1070070484.db2.gz PKWSBUKDFYHSOX-XDHOZWIPSA-N -1 1 646.346 6.593 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000408905513 1070178405 /nfs/dbraw/zinc/17/84/05/1070178405.db2.gz BFEASNCXVMTKCE-CBYHCJJPSA-N -1 1 634.233 5.012 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc4ccccc43)c(I)c2)C(=O)[N-]C1=S ZINC000408902380 1070183442 /nfs/dbraw/zinc/18/34/42/1070183442.db2.gz ICGAAGUPNGHTJN-YBFXNURJSA-N -1 1 633.305 5.599 40 30 KKEBMM O=C([O-])c1ccc(COc2c(I)cc(CN=Nc3ccc4ccccc4n3)cc2I)cc1 ZINC000409000619 1070375971 /nfs/dbraw/zinc/37/59/71/1070375971.db2.gz UIVYOJXUCFWUTQ-UVHMKAGCSA-N -1 1 649.226 6.167 40 30 KKEBMM O=C([O-])c1ccc(COc2c(Cl)cc(C=NNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2Cl)cc1 ZINC000409095719 1070529128 /nfs/dbraw/zinc/52/91/28/1070529128.db2.gz IJWUHGGFSYJJDC-ORBVJSQLSA-N -1 1 528.270 6.644 40 30 KKEBMM O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc(Br)c([O-])c(I)c1 ZINC000409099147 1070532006 /nfs/dbraw/zinc/53/20/06/1070532006.db2.gz SGVWLDXUOJVVDE-CGOBSMCZSA-N -1 1 530.038 5.132 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)c(Br)c(Br)c1[O-] ZINC000409324264 1070814898 /nfs/dbraw/zinc/81/48/98/1070814898.db2.gz RWTRQVZHTWGYQM-NSHDSACASA-N -1 1 602.121 6.184 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1c(C)cccc1C ZINC000408905805 1070898163 /nfs/dbraw/zinc/89/81/63/1070898163.db2.gz FAFXJJMSWNYCRI-CBYHCJJPSA-N -1 1 604.251 5.842 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Br)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408903360 1070904598 /nfs/dbraw/zinc/90/45/98/1070904598.db2.gz RNQUJLIIMMUMKP-OVCLIPMQSA-N -1 1 615.141 5.366 40 30 KKEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408903192 1070905446 /nfs/dbraw/zinc/90/54/46/1070905446.db2.gz VLGNVDCOSRSFSK-WOJGMQOQSA-N -1 1 517.434 5.122 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3)c(I)c2)C(=O)[N-]C1=S ZINC000408903163 1070905551 /nfs/dbraw/zinc/90/55/51/1070905551.db2.gz QEJCQIZXGBGZPS-OVCLIPMQSA-N -1 1 617.690 5.099 40 30 KKEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl ZINC000408902753 1070909211 /nfs/dbraw/zinc/90/92/11/1070909211.db2.gz RAJWRQGFYXFBAX-YBFXNURJSA-N -1 1 517.434 5.122 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901816 1070915332 /nfs/dbraw/zinc/91/53/32/1070915332.db2.gz HJJRSLZBMPGOTC-FYJGNVAPSA-N -1 1 551.462 5.393 40 30 KKEBMM CCOc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)c1O ZINC000408916966 1070996659 /nfs/dbraw/zinc/99/66/59/1070996659.db2.gz JSHJXDIMQZUKFT-RJUNGPLCSA-N -1 1 519.535 5.202 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3cc(I)cc(I)c3[O-])C(=O)N2Cc2ccccc2)cc1 ZINC000408913510 1071017496 /nfs/dbraw/zinc/01/74/96/1071017496.db2.gz VGYGUCMMXGQDPH-ISHFRVPGSA-N -1 1 652.295 6.714 40 30 KKEBMM COc1ccc(/N=C2\S/C(=C\c3cc(I)c(O)c(I)c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408932929 1071246377 /nfs/dbraw/zinc/24/63/77/1071246377.db2.gz FTVQQFHMYCCFEZ-IHBPUYGKSA-N -1 1 712.303 6.112 40 30 KKEBMM COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2cc(Br)c([O-])c(OC)c2)ccc1O ZINC000408721726 1071537463 /nfs/dbraw/zinc/53/74/63/1071537463.db2.gz XTFDCAGAYDOCTE-KIBLKLHPSA-N -1 1 547.203 5.705 40 30 KKEBMM O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc(I)cc(I)c1[O-] ZINC000408720954 1071541126 /nfs/dbraw/zinc/54/11/26/1071541126.db2.gz BXCPGWPMKBOFBT-AWNIVKPZSA-N -1 1 582.588 5.146 40 30 KKEBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@H]1OS(=O)(=O)c1ccccc1 ZINC000408736906 1071554612 /nfs/dbraw/zinc/55/46/12/1071554612.db2.gz CLYWVOZQHPKRBI-VSGBNLITSA-N -1 1 594.693 5.734 40 30 KKEBMM Cc1ccc(Nc2nc(=NN=Cc3c(Br)cc(Br)c([O-])c3Br)nc(N3CCC(Cc4ccccc4)CC3)[nH]2)cc1 ZINC000408734724 1071564221 /nfs/dbraw/zinc/56/42/21/1071564221.db2.gz CKJMLBWXQYOMHN-ATZGPIRCSA-N -1 1 730.303 7.822 40 30 KKEBMM Brc1cccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c1 ZINC000408730594 1071586054 /nfs/dbraw/zinc/58/60/54/1071586054.db2.gz RONOQAOMCZIPCU-QRQIAZFYSA-N -1 1 526.398 5.671 40 30 KKEBMM CCCCCCCO[C@@H]1C=CC=C[C@@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737463 1071614256 /nfs/dbraw/zinc/61/42/56/1071614256.db2.gz RDQGWXOUAKIKMK-URLMMPGGSA-N -1 1 552.719 7.316 40 30 KKEBMM CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4c(Br)c(Br)c(Br)c(Br)c4C(=O)[O-])cc3s2)c1C#N ZINC000408748445 1071692577 /nfs/dbraw/zinc/69/25/77/1071692577.db2.gz AJQYAANILWPBMM-UHFFFAOYSA-N -1 1 805.166 7.743 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(Br)c(Br)c1[O-] ZINC000409293688 1071828721 /nfs/dbraw/zinc/82/87/21/1071828721.db2.gz LIYQJUHULFUXKI-UHFFFAOYSA-N -1 1 588.094 5.794 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OCC)cc2C)c(Br)c(Br)c1[O-] ZINC000409293439 1071836412 /nfs/dbraw/zinc/83/64/12/1071836412.db2.gz YMBOVBKCMKQJDE-UHFFFAOYSA-N -1 1 643.376 7.406 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(Br)c(Cl)c1[O-] ZINC000409293027 1071845176 /nfs/dbraw/zinc/84/51/76/1071845176.db2.gz WJTDWWLRMOFDNH-UHFFFAOYSA-N -1 1 566.761 6.485 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(Br)c(Cl)c1[O-] ZINC000409301944 1072073239 /nfs/dbraw/zinc/07/32/39/1072073239.db2.gz DOCQKHLOJFXADQ-UHFFFAOYSA-N -1 1 559.203 6.475 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(Br)c(Br)c1[O-] ZINC000409300607 1072089173 /nfs/dbraw/zinc/08/91/73/1072089173.db2.gz XIVXPDDTRCTXGA-UHFFFAOYSA-N -1 1 574.067 5.404 40 30 KKEBMM CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c(Br)c1Br ZINC000409326274 1072248565 /nfs/dbraw/zinc/24/85/65/1072248565.db2.gz JFZXUJUYMABISK-JTQLQIEISA-N -1 1 588.094 5.794 40 30 KKEBMM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c([O-])c(Br)c1Br ZINC000409325762 1072255124 /nfs/dbraw/zinc/25/51/24/1072255124.db2.gz ATUVXLALHUWQOH-UHFFFAOYSA-N -1 1 588.094 5.623 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2[C@H](C)CC)c(Br)c(Br)c1[O-] ZINC000409324259 1072267349 /nfs/dbraw/zinc/26/73/49/1072267349.db2.gz RWTRQVZHTWGYQM-LLVKDONJSA-N -1 1 602.121 6.184 40 30 KKEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409089588 1072287598 /nfs/dbraw/zinc/28/75/98/1072287598.db2.gz OEJJITSXXOBAOR-IPBVOBEMSA-N -1 1 615.302 5.950 40 30 KKEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c(Br)c1[O-] ZINC000409102216 1072309614 /nfs/dbraw/zinc/30/96/14/1072309614.db2.gz DEKBRZMPYWXHDX-AERZKKPOSA-N -1 1 513.064 5.299 40 30 KKEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409100064 1072323020 /nfs/dbraw/zinc/32/30/20/1072323020.db2.gz UQXCUHUAOKBFNO-ORBVJSQLSA-N -1 1 524.293 5.595 40 30 KKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409106317 1072344900 /nfs/dbraw/zinc/34/49/00/1072344900.db2.gz RFWCFPVRWWGJSZ-XKJRVUDJSA-N -1 1 629.329 6.340 40 30 KKEBMM Cc1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c(C)n1-c1oc(C)c(C)c1C#N ZINC000409373120 1072642958 /nfs/dbraw/zinc/64/29/58/1072642958.db2.gz PYYUFGHKVDVCQD-UHFFFAOYSA-N -1 1 572.669 7.164 40 30 KKEBMM FC(F)(F)c1ccccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCCCC3)n2)o1 ZINC000409195525 1072836701 /nfs/dbraw/zinc/83/67/01/1072836701.db2.gz QMQKRSMTIXLYGQ-OCSSWDANSA-N -1 1 507.520 5.752 40 30 KKEBMM FC(F)(F)c1ccccc1-c1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)o1 ZINC000409194253 1072844319 /nfs/dbraw/zinc/84/43/19/1072844319.db2.gz ITHUHWDEHYHOOC-KBVAKVRCSA-N -1 1 515.499 5.927 40 30 KKEBMM CCOc1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(Br)c(Br)c1[O-] ZINC000409220470 1073004963 /nfs/dbraw/zinc/00/49/63/1073004963.db2.gz ACTPTPIHLRGGMI-ORNMLBOHSA-N -1 1 556.276 5.948 40 30 KKEBMM COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000409270232 1073271832 /nfs/dbraw/zinc/27/18/32/1073271832.db2.gz GOKZOKCMSLXUFA-UHFFFAOYSA-N -1 1 521.577 5.177 40 30 KKEBMM Cc1cc(N=NCc2cccc([N+](=O)[O-])c2)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000008935066 553193190 /nfs/dbraw/zinc/19/31/90/553193190.db2.gz CGHIQFCIYADPMI-ZVBGSRNCSA-N -1 1 507.142 5.037 40 30 KKEBMM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3ccco3)C2)cc1OC ZINC000010343835 553335166 /nfs/dbraw/zinc/33/51/66/553335166.db2.gz HHQXDVRXHLJUKE-RBSBEOHCSA-N -1 1 516.550 5.062 40 30 KKEBMM COc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1Br ZINC000016226569 553557153 /nfs/dbraw/zinc/55/71/53/553557153.db2.gz GMAXRBLMWDHJDH-BRJLIKDPSA-N -1 1 509.625 6.921 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(N=NC(C(=O)Nc3cccnc3)C(=O)c3ccccc3)c2)cc1Cl ZINC000097982638 554004351 /nfs/dbraw/zinc/00/43/51/554004351.db2.gz LUFNHMNHJWTXTI-INKHBPHZSA-N -1 1 582.469 5.787 40 30 KKEBMM COc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(Br)c(Br)c1[O-] ZINC000100321940 554306110 /nfs/dbraw/zinc/30/61/10/554306110.db2.gz ILNOVMFECQCNNK-WDZFZDKYSA-N -1 1 553.059 6.124 40 30 KKEBMM COc1cc(C=C2SC(=S)C(C[C@H]3CCCO3)=C2[O-])c(Br)cc1OCc1ccccc1Cl ZINC000100356862 554337744 /nfs/dbraw/zinc/33/77/44/554337744.db2.gz IUOAEUZPEJMXPZ-ZLDXEQDESA-N -1 1 553.927 6.860 40 30 KKEBMM CCCCCCCCCCCCOC[C@H](CO[P@](N)(=O)[O-])OCCCCCCCCCCCC ZINC000100503704 554407008 /nfs/dbraw/zinc/40/70/08/554407008.db2.gz RXCYVPKPIOYKKK-HHHXNRCGSA-N -1 1 507.737 8.306 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000100561518 554418030 /nfs/dbraw/zinc/41/80/30/554418030.db2.gz NRYXBFDFSICZOI-FQEVSTJZSA-N -1 1 520.276 6.390 40 30 KKEBMM COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000059690888 554424874 /nfs/dbraw/zinc/42/48/74/554424874.db2.gz XZHZCIVKJFKTTB-KFIUEVHDSA-N -1 1 638.871 7.727 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3ccc4ccccc4c3)nc2c1 ZINC000100936323 554530118 /nfs/dbraw/zinc/53/01/18/554530118.db2.gz VSIYJZDLXXRWSU-FABQOPTDSA-N -1 1 567.870 9.111 40 30 KKEBMM Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1cc(Cc2ccccc2Cl)cc(Br)c1[O-] ZINC000100936364 554530502 /nfs/dbraw/zinc/53/05/02/554530502.db2.gz MVHKVXKDGVUDIH-WCMJOSRZSA-N -1 1 530.853 8.001 40 30 KKEBMM CCCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCCC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102869090 555098634 /nfs/dbraw/zinc/09/86/34/555098634.db2.gz XSNYUNULXNPZAW-CPCREDONSA-N -1 1 556.703 7.266 40 30 KKEBMM Cn1c2ccccc2c(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])c1-c1ccccc1 ZINC000102983495 555189255 /nfs/dbraw/zinc/18/92/55/555189255.db2.gz ADVVQNCAPHXHBL-VUTHCHCSSA-N -1 1 525.590 6.000 40 30 KKEBMM O=C(CSc1nnc(NN=Cc2cccc(Cl)c2)[n-]1)Nc1ccccc1SCc1ccccc1Cl ZINC000103566273 555450503 /nfs/dbraw/zinc/45/05/03/555450503.db2.gz DVOVOGSOGVMXQW-UVHMKAGCSA-N -1 1 543.505 6.581 40 30 KKEBMM [O-]c1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(O)c(Br)c4)cc3)cc2)cc1Br ZINC000103756913 555469876 /nfs/dbraw/zinc/46/98/76/555469876.db2.gz XOMIGUWLOWJCEY-CMNXJCJSSA-N -1 1 550.250 7.791 40 30 KKEBMM CCc1ccc(/N=C2\S/C(=C\c3cc(Cl)cc(I)c3[O-])C(=O)N2c2ccc(CC)cc2)cc1 ZINC000103843051 571362630 /nfs/dbraw/zinc/36/26/30/571362630.db2.gz FTMHLXGSROJAHV-XNLNZBGWSA-N -1 1 588.898 7.584 40 30 KKEBMM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])c3)nc2c1 ZINC000109546493 571429379 /nfs/dbraw/zinc/42/93/79/571429379.db2.gz XPWQRUHOKFQZSW-YWYBQLPVSA-N -1 1 573.918 9.471 40 30 KKEBMM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000109512779 571429450 /nfs/dbraw/zinc/42/94/50/571429450.db2.gz PHRQAMVTTOJRIK-ZJBNTKRCSA-N -1 1 573.918 9.471 40 30 KKEBMM Cc1ccc(-c2nc3cc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])ccc3o2)cc1C ZINC000109953743 571430449 /nfs/dbraw/zinc/43/04/49/571430449.db2.gz JNUDFZQPKZHTGL-KPGMTVGESA-N -1 1 545.864 8.575 40 30 KKEBMM CN(Cc1ccccc1)C(=Nc1ccccc1)SCC(=O)c1cc(I)cc(I)c1[O-] ZINC000150357269 571463384 /nfs/dbraw/zinc/46/33/84/571463384.db2.gz PDLYWRRPDWYMFW-UHFFFAOYSA-O -1 1 643.308 5.198 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N\N1CCN(/N=C/c2cc(Br)cc(Br)c2O)CC1 ZINC000150376451 571466534 /nfs/dbraw/zinc/46/65/34/571466534.db2.gz WUUBJNQPQURCMI-NFXRTZMGSA-N -1 1 639.968 5.133 40 30 KKEBMM [O-]c1c(Br)cc(Br)cc1/C=N/N1CCN(/N=C\c2cc(Br)cc(Br)c2O)CC1 ZINC000150376451 571466536 /nfs/dbraw/zinc/46/65/36/571466536.db2.gz WUUBJNQPQURCMI-NFXRTZMGSA-N -1 1 639.968 5.133 40 30 KKEBMM Cc1ccc(N[C@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)/C(=N\S(=O)(=O)c3ccc(Cl)cc3)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000150396653 571476583 /nfs/dbraw/zinc/47/65/83/571476583.db2.gz XTVIQDKONOLNRA-IWSKFZNNSA-N -1 1 771.186 8.269 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)c(Br)c2)c([N+](=O)[O-])c1 ZINC000150458377 571505414 /nfs/dbraw/zinc/50/54/14/571505414.db2.gz UQWFDILOFYYTHF-MUFRIFMGSA-N -1 1 625.457 5.881 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cccc(Cl)c2)cc1OC ZINC000150540059 571520611 /nfs/dbraw/zinc/52/06/11/571520611.db2.gz AAQRJOQTRQJORD-MHZLTWQESA-N -1 1 630.147 7.437 40 30 KKEBMM C=CCc1cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl ZINC000408631630 572287788 /nfs/dbraw/zinc/28/77/88/572287788.db2.gz KWNUIPRIHZWCEA-CVKSISIWSA-N -1 1 612.535 7.711 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)[O-])n1 ZINC000408632246 572288627 /nfs/dbraw/zinc/28/86/27/572288627.db2.gz PHQJUMOCYQRIKX-KSEXSDGBSA-N -1 1 674.904 6.415 40 30 KKEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1OC ZINC000408633546 572290222 /nfs/dbraw/zinc/29/02/22/572290222.db2.gz ZXUVEEVVJVINNE-ZDLGFXPLSA-N -1 1 552.834 5.687 40 30 KKEBMM N#Cc1ccc(COc2ccc(Cl)cc2C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1 ZINC000408634130 572291046 /nfs/dbraw/zinc/29/10/46/572291046.db2.gz PMFGMRCXABHVCC-UUYOSTAYSA-N -1 1 523.401 6.447 40 30 KKEBMM CCCCCCCCn1c([O-])c(C(=O)Nc2nc(C34CC5CC(CC(C5)C3)C4)cs2)c(=O)c2ccccc21 ZINC000097949774 1069690026 /nfs/dbraw/zinc/69/00/26/1069690026.db2.gz YJBREJMRPGMVEI-UHFFFAOYSA-N -1 1 533.738 7.244 40 30 KKEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(Cl)c(Cl)c1 ZINC000408901205 1070166795 /nfs/dbraw/zinc/16/67/95/1070166795.db2.gz CBHJCJXKVSEHCG-XDHOZWIPSA-N -1 1 531.461 5.512 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(I)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901798 1070169360 /nfs/dbraw/zinc/16/93/60/1070169360.db2.gz CMMQFDKKSITJQJ-OVCLIPMQSA-N -1 1 662.141 5.208 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc4ccccc43)c(OCC)c2)C(=O)[N-]C1=S ZINC000408901895 1070170209 /nfs/dbraw/zinc/17/02/09/1070170209.db2.gz INFUAWJLIYMKAD-FYJGNVAPSA-N -1 1 507.011 5.284 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3cc(I)cc(I)c3[O-])C(=O)N2C)cc1 ZINC000408905486 1070178356 /nfs/dbraw/zinc/17/83/56/1070178356.db2.gz ARUJVZMSPKOFKT-NUFACVACSA-N -1 1 576.197 5.144 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)cc3Cl)cc2Br)C(=O)[N-]C1=S ZINC000408903371 1070186442 /nfs/dbraw/zinc/18/64/42/1070186442.db2.gz RWCACAWZNQQBEG-VIZOYTHASA-N -1 1 556.265 5.156 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(OC)c([O-])c(Br)c2Br)S/C1=N/c1ccc(OC)cc1 ZINC000409220825 1070647741 /nfs/dbraw/zinc/64/77/41/1070647741.db2.gz GKCFHWZQBQIENO-NSFTWKFUSA-N -1 1 542.249 5.558 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(OC)c2)C(=O)[N-]C1=S ZINC000408903693 1070903547 /nfs/dbraw/zinc/90/35/47/1070903547.db2.gz WLKAQEGLAFWHBS-VIZOYTHASA-N -1 1 556.265 5.156 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903495 1070904084 /nfs/dbraw/zinc/90/40/84/1070904084.db2.gz YQUCWBPXJDCSFV-OVCLIPMQSA-N -1 1 525.841 5.437 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3cc(I)cc(I)c3[O-])C(=O)N2C(C)C)cc1 ZINC000408911524 1071061472 /nfs/dbraw/zinc/06/14/72/1071061472.db2.gz NSYFYEAGSYJLME-FGVPMPITSA-N -1 1 604.251 5.922 40 30 KKEBMM CCOCCN1C(=O)/C(=C\c2cc(Br)cc(I)c2[O-])S/C1=N/c1ccccc1 ZINC000408930161 1071162812 /nfs/dbraw/zinc/16/28/12/1071162812.db2.gz SSTCBJCFBUVAON-ZXMQTSGQSA-N -1 1 573.250 5.400 40 30 KKEBMM CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000408930191 1071162821 /nfs/dbraw/zinc/16/28/21/1071162821.db2.gz TXGPNFSTOULFJM-BZKQXQIESA-N -1 1 597.329 5.386 40 30 KKEBMM O=C1/C(=C\c2cc(Br)cc(I)c2[O-])S/C(=N\c2ccc([N+](=O)[O-])cc2)N1CCc1c[nH]c2ccccc12 ZINC000408932719 1071250031 /nfs/dbraw/zinc/25/00/31/1071250031.db2.gz DRNBPKKXUBPTEV-JQRJDVQMSA-N -1 1 689.329 6.996 40 30 KKEBMM COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1[O-] ZINC000408739321 1071603336 /nfs/dbraw/zinc/60/33/36/1071603336.db2.gz VNPJKRXXBQADGY-QPEQYQDCSA-N -1 1 532.641 5.779 40 30 KKEBMM O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(I)cc(I)c1[O-] ZINC000408741127 1071627244 /nfs/dbraw/zinc/62/72/44/1071627244.db2.gz KGTDAPTWCCKZGY-ACAGNQJTSA-N -1 1 627.039 5.256 40 30 KKEBMM O=c1c2ccccc2nc(-c2cc3ccccc3o2)n1N=Cc1ccc([O-])c(I)c1 ZINC000409288296 1071930758 /nfs/dbraw/zinc/93/07/58/1071930758.db2.gz FVLNSEYHNNWQRX-UHFFFAOYSA-N -1 1 507.287 5.002 40 30 KKEBMM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c([O-])c(Cl)c1Br ZINC000409315056 1072138401 /nfs/dbraw/zinc/13/84/01/1072138401.db2.gz MTVSWAUEAGASPF-SNVBAGLBSA-N -1 1 543.643 5.685 40 30 KKEBMM O=C([O-])c1ccc(COc2c(Br)cc(CN=Nc3ccc(C(F)(F)F)cn3)cc2Br)cc1 ZINC000409095734 1072237560 /nfs/dbraw/zinc/23/75/60/1072237560.db2.gz IMYOBFMIHWPVKN-HIUVJMHLSA-N -1 1 573.163 6.349 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@H](C(C)(C)C)C4)o2)n1 ZINC000409095777 1072238081 /nfs/dbraw/zinc/23/80/81/1072238081.db2.gz JBQODEIRIWRLAK-PCHPKZPRSA-N -1 1 546.718 7.450 40 30 KKEBMM COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc(Cl)c1[O-] ZINC000409091140 1072275054 /nfs/dbraw/zinc/27/50/54/1072275054.db2.gz PQBCPNTXYYNNHW-ZNIRGWDNSA-N -1 1 531.505 7.923 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(Br)c(Cl)c1[O-] ZINC000409324135 1072269068 /nfs/dbraw/zinc/26/90/68/1072269068.db2.gz REIMPFGGIZCMQW-UHFFFAOYSA-N -1 1 583.708 6.609 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1 ZINC000409100556 1072319286 /nfs/dbraw/zinc/31/92/86/1072319286.db2.gz USPQLNONZYMMNU-WMMPRDMWSA-N -1 1 507.641 6.385 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)cc2Br)n1 ZINC000409105870 1072347633 /nfs/dbraw/zinc/34/76/33/1072347633.db2.gz JLAHPCZPUKWZCL-UBGHKXEESA-N -1 1 625.614 8.213 40 30 KKEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OCc1cccc(C(=O)[O-])c1 ZINC000409108179 1072409032 /nfs/dbraw/zinc/40/90/32/1072409032.db2.gz VWOPTVDBKOXEJQ-IPBVOBEMSA-N -1 1 568.302 6.108 40 30 KKEBMM Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc(-c3ccccc3C#N)o2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1 ZINC000409372347 1072646602 /nfs/dbraw/zinc/64/66/02/1072646602.db2.gz MQWNNMXADLKQRU-UHFFFAOYSA-N -1 1 527.584 6.807 40 30 KKEBMM C#CCOc1ccc2ccccc2c1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409370638 1072652343 /nfs/dbraw/zinc/65/23/43/1072652343.db2.gz BLUNXLZPVBXPPJ-UHFFFAOYSA-N -1 1 540.623 6.840 40 30 KKEBMM CCOC(=O)c1cc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(N4CCCC4)n3)o2)ccc1Cl ZINC000409203771 1072908654 /nfs/dbraw/zinc/90/86/54/1072908654.db2.gz ZEFPHGOVNCKAJS-STBIYBPSSA-N -1 1 532.004 5.173 40 30 KKEBMM CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Cl)c1Br ZINC001531249464 1073005229 /nfs/dbraw/zinc/00/52/29/1073005229.db2.gz MTVSWAUEAGASPF-CTWDJJQWSA-N -1 1 543.643 5.685 40 30 KKEBMM CCOc1cc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2)c(Br)c(Br)c1[O-] ZINC001531384158 1073156870 /nfs/dbraw/zinc/15/68/70/1073156870.db2.gz FHPYVLBHOIPBEH-LGJNPRDNSA-N -1 1 543.215 5.575 40 30 KKEBMM COc1cc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2)c(Br)c(Br)c1[O-] ZINC001531385644 1073168599 /nfs/dbraw/zinc/16/85/99/1073168599.db2.gz WZIPORLWRQYXKV-BRJLIKDPSA-N -1 1 529.188 5.185 40 30 KKEBMM O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1)c1ccco1 ZINC000001499408 551683001 /nfs/dbraw/zinc/68/30/01/551683001.db2.gz CVBFAUISUKFCOH-RWPZCVJISA-N -1 1 509.787 6.995 40 30 KKEBMM O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000003180928 552300638 /nfs/dbraw/zinc/30/06/38/552300638.db2.gz NWTGURGHJWPEDQ-MKCFTUBBSA-N -1 1 536.535 5.391 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000006447015 552590030 /nfs/dbraw/zinc/59/00/30/552590030.db2.gz RQCUGGMYZIGRHU-IBGZPJMESA-N -1 1 514.173 5.390 40 30 KKEBMM CCc1ccc2oc(-c3cc(/N=C/c4cc(I)cc(I)c4O)ccc3[O-])nc2c1 ZINC000006860395 552974573 /nfs/dbraw/zinc/97/45/73/552974573.db2.gz BUUSPUIDPLRWCR-OPEKNORGSA-N -1 1 610.189 6.428 40 30 KKEBMM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@@H]3c3ccco3)C2)cc1OC ZINC000010343834 553335204 /nfs/dbraw/zinc/33/52/04/553335204.db2.gz HHQXDVRXHLJUKE-LDLUVENISA-N -1 1 516.550 5.062 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000096021894 553718123 /nfs/dbraw/zinc/71/81/23/553718123.db2.gz JMJSFDXRAFUXQU-LUOAPIJWSA-N -1 1 562.885 5.698 40 30 KKEBMM CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(CCOC)C2=O)c(Br)c(Br)c1[O-] ZINC000034675314 553982974 /nfs/dbraw/zinc/98/29/74/553982974.db2.gz SJANIYDDBNTBRM-FMPREPQISA-N -1 1 556.276 5.566 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1 ZINC000100298314 554289467 /nfs/dbraw/zinc/28/94/67/554289467.db2.gz UMOVLAAXQBGAIS-FABQOPTDSA-N -1 1 567.870 9.111 40 30 KKEBMM COc1cc(C=C2SC(=S)C(C[C@H]3CCCO3)=C2[O-])c(Br)cc1OCc1ccccc1Cl ZINC000100356866 554337733 /nfs/dbraw/zinc/33/77/33/554337733.db2.gz IUOAEUZPEJMXPZ-GAGKGTFYSA-N -1 1 553.927 6.860 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc(F)c1)c1ccc(Br)cc1 ZINC000100561519 554418100 /nfs/dbraw/zinc/41/81/00/554418100.db2.gz AWOIABCTICOLJH-HXUWFJFHSA-N -1 1 520.276 6.390 40 30 KKEBMM O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1 ZINC000100936358 554530460 /nfs/dbraw/zinc/53/04/60/554530460.db2.gz OGAPUNBCZMGCFR-AABVJFSESA-N -1 1 587.823 8.421 40 30 KKEBMM O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])cc1)c1cccs1 ZINC000100958259 554541151 /nfs/dbraw/zinc/54/11/51/554541151.db2.gz RFCFFGAAAYTAPQ-RWPZCVJISA-N -1 1 525.855 7.463 40 30 KKEBMM O=c1oc2ccccc2cc1-c1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1 ZINC000100958252 554541213 /nfs/dbraw/zinc/54/12/13/554541213.db2.gz RMHQIDVBFKICKU-VTNSRFBWSA-N -1 1 544.832 7.923 40 30 KKEBMM CCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101025551 554563564 /nfs/dbraw/zinc/56/35/64/554563564.db2.gz MKUNYHIAHIKVBM-NGDRWEMDSA-N -1 1 528.649 6.486 40 30 KKEBMM COc1cc([C@@H]2C(C(=O)c3cccs3)=C([O-])C(=O)N2c2nnc(SCc3ccccc3)s2)ccc1O ZINC000101027089 554564184 /nfs/dbraw/zinc/56/41/84/554564184.db2.gz STPKVPUQNXUTFL-HXUWFJFHSA-N -1 1 537.644 5.389 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2c3ccccc3[nH]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000102982269 555188401 /nfs/dbraw/zinc/18/84/01/555188401.db2.gz NYOIKECKKDMGLT-STBIYBPSSA-N -1 1 555.572 5.688 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2c3ccccc3cc3ccccc32)c([N+](=O)[O-])c1 ZINC000102982430 555188713 /nfs/dbraw/zinc/18/87/13/555188713.db2.gz MJMGCAGZNJCTOH-STBIYBPSSA-N -1 1 540.557 5.846 40 30 KKEBMM O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)[N-]c3ccccc3Cl)o2)cc1 ZINC000102982645 555188764 /nfs/dbraw/zinc/18/87/64/555188764.db2.gz ADJKAOHVYGFMEP-AFUMVMLFSA-N -1 1 541.929 5.663 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccccc1Br ZINC000102983186 555188847 /nfs/dbraw/zinc/18/88/47/555188847.db2.gz MQWFTXZRBFLLJX-YDZHTSKRSA-N -1 1 523.796 5.648 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NC1C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000102983092 555188942 /nfs/dbraw/zinc/18/89/42/555188942.db2.gz ISTBTSAMRDNTNB-GJRHSESZSA-N -1 1 549.008 6.389 40 30 KKEBMM COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1OCc1ccccc1 ZINC000102983200 555188967 /nfs/dbraw/zinc/18/89/67/555188967.db2.gz VJLMPBBTJRECEW-STBIYBPSSA-N -1 1 567.023 6.083 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccccc1Br ZINC000102982722 555188999 /nfs/dbraw/zinc/18/89/99/555188999.db2.gz DOOOFDSZTBTFND-YDZHTSKRSA-N -1 1 523.796 5.648 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NCc1cc(Br)c([O-])c(Br)c1 ZINC000102983627 555189505 /nfs/dbraw/zinc/18/95/05/555189505.db2.gz VMYRBJZYVBNHMH-AUEPDCJTSA-N -1 1 604.664 5.726 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(OC(=O)c4cccs4)c(OC)c3)c([N+](=O)[O-])c2)cc1 ZINC000102985388 555190508 /nfs/dbraw/zinc/19/05/08/555190508.db2.gz LWLGVTDGATVHMI-JVWAILMASA-N -1 1 582.616 5.140 40 30 KKEBMM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(Cl)cc(I)c1[O-] ZINC000103779257 555475962 /nfs/dbraw/zinc/47/59/62/555475962.db2.gz PBJJDCCONQNNNC-XGICHPGQSA-N -1 1 525.582 5.849 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103852943 571365763 /nfs/dbraw/zinc/36/57/63/571365763.db2.gz WSOIMBDIIIIFGJ-DEDYPNTBSA-N -1 1 595.446 5.425 40 30 KKEBMM Cc1cc(Br)c([O-])c(/C(=N\[C@H](C)C/N=C(/c2ccccc2)c2cc(C)cc(Br)c2O)c2ccccc2)c1 ZINC000104230009 571377490 /nfs/dbraw/zinc/37/74/90/571377490.db2.gz ZVXCMQYQSQXILU-HORVWNLUSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1cc(Br)c([O-])c(/C(=N\C[C@@H](C)/N=C(/c2ccccc2)c2cc(C)cc(Br)c2O)c2ccccc2)c1 ZINC000104230009 571377491 /nfs/dbraw/zinc/37/74/91/571377491.db2.gz ZVXCMQYQSQXILU-HORVWNLUSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1cc(NN=Cc2c(O)ccc3ccccc32)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000104803664 571386394 /nfs/dbraw/zinc/38/63/94/571386394.db2.gz VOCUULZTEOYHPZ-OPEKNORGSA-N -1 1 528.204 5.987 40 30 KKEBMM O=C1c2ccccc2C(=O)N1c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2[O-])c(Cl)c1 ZINC000106017442 571410542 /nfs/dbraw/zinc/41/05/42/571410542.db2.gz KCCWFUAVPYRDBP-WCMJOSRZSA-N -1 1 545.820 6.950 40 30 KKEBMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNc1ccccc1O)C(=O)C(=O)C3C(C)C)C(=CNc1ccccc1O)C(=O)C(=O)C2C(C)C ZINC000150341369 571458137 /nfs/dbraw/zinc/45/81/37/571458137.db2.gz NSGPJBXJANHMTE-MFYXSQMNSA-N -1 1 700.788 8.714 40 30 biogenic,in-vitro KKEBMM O=[N+]([O-])c1cc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)c(O)c3)cc2[O-])ccc1Br ZINC000150352355 571462431 /nfs/dbraw/zinc/46/24/31/571462431.db2.gz BZZTUEKURHORDG-WCZMLVOGSA-N -1 1 654.271 7.531 40 30 KKEBMM CCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)c3ccccc3c2[O-])cc1 ZINC000150379957 571466792 /nfs/dbraw/zinc/46/67/92/571466792.db2.gz JLFBJMQMCHWGCO-UHFFFAOYSA-N -1 1 668.875 12.139 40 30 KKEBMM [O-]c1ccc(Br)cc1C1N(CC/N=C/c2cc(Br)ccc2O)CCN1CC/N=C/c1cc(Br)ccc1O ZINC000150378961 571466814 /nfs/dbraw/zinc/46/68/14/571466814.db2.gz MPSBMKVQDPLADP-LCTMICICSA-N -1 1 695.250 5.945 40 30 KKEBMM O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C\c1cc(I)cc(I)c1O)c1ccccc1 ZINC000150382865 571467435 /nfs/dbraw/zinc/46/74/35/571467435.db2.gz DBPZVDIFEVHPBQ-VROXFSQNSA-N -1 1 673.097 6.460 40 30 KKEBMM O=C1C(Cl)=C(Cl)[C@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(Nc2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl ZINC000150396533 571476572 /nfs/dbraw/zinc/47/65/72/571476572.db2.gz UZYRNWCVCXSGDD-QGZVFWFLSA-N -1 1 617.980 6.700 40 30 KKEBMM COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C([O-])C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc(OC)c1OC ZINC000150578240 571521604 /nfs/dbraw/zinc/52/16/04/571521604.db2.gz FESXASOIJGTKCB-MUUNZHRXSA-N -1 1 657.745 7.240 40 30 KKEBMM COc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408631749 572287846 /nfs/dbraw/zinc/28/78/46/572287846.db2.gz BNTHLOAWRTWJLG-QRVIBDJDSA-N -1 1 518.982 5.802 40 30 KKEBMM C=CCOc1ccc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1Br ZINC000408632233 572288597 /nfs/dbraw/zinc/28/85/97/572288597.db2.gz PDAKBMAPMYUDRD-ZDLGFXPLSA-N -1 1 522.808 5.679 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C(=O)[O-])n2)c1 ZINC000408633144 572289809 /nfs/dbraw/zinc/28/98/09/572289809.db2.gz LUNUXYJMEPUMBZ-VROXFSQNSA-N -1 1 593.459 5.920 40 30 KKEBMM C#CCOc1ccc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000108423288 1069720320 /nfs/dbraw/zinc/72/03/20/1069720320.db2.gz HORILLXIOATYCZ-UHFFFAOYSA-N -1 1 520.589 5.287 40 30 KKEBMM COc1cc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(I)c1[O-] ZINC000408728826 1069736793 /nfs/dbraw/zinc/73/67/93/1069736793.db2.gz UTUOPFKIJONPHH-RWPZCVJISA-N -1 1 520.326 6.555 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408849487 1070063002 /nfs/dbraw/zinc/06/30/02/1070063002.db2.gz VYJQVMRRNNSJKQ-DEDYPNTBSA-N -1 1 597.476 5.839 40 30 KKEBMM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(Br)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408857684 1070068194 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1073051134 /nfs/dbraw/zinc/05/11/34/1073051134.db2.gz YWFQTDBVILEMBQ-NUGSKGIGSA-N -1 1 574.067 5.233 40 30 KKEBMM Cc1ccc(N[C@@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000003123247 552291160 /nfs/dbraw/zinc/29/11/60/552291160.db2.gz DGYBEFPPPMKAPW-GOSISDBHSA-N -1 1 597.562 6.355 40 30 KKEBMM Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Br)c4O)ccc3[O-])oc2c1 ZINC000003193360 552302674 /nfs/dbraw/zinc/30/26/74/552302674.db2.gz UHBMKEJKDOZDDB-YSURURNPSA-N -1 1 502.162 6.490 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000015162182 553528470 /nfs/dbraw/zinc/52/84/70/553528470.db2.gz HJWRVGIQAMOVEU-HXUWFJFHSA-N -1 1 513.731 5.794 40 30 KKEBMM CCCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000097952640 553817402 /nfs/dbraw/zinc/81/74/02/553817402.db2.gz CEDHVXMBSQRJTQ-DTXPUJKBSA-N -1 1 512.650 6.785 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccc(OC(F)F)cc1 ZINC000033632210 553965230 /nfs/dbraw/zinc/96/52/30/553965230.db2.gz ORMQOAQXYVIZCN-MXAYSNPKSA-N -1 1 510.906 5.487 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2cc(/N=C/c3ccc(OCc4ccccc4)cc3)ccc2N2CCOCC2)cc1 ZINC000097982313 554001175 /nfs/dbraw/zinc/00/11/75/554001175.db2.gz XRSPNSAIOZXSLG-WEMUVCOSSA-N -1 1 557.672 5.662 40 30 KKEBMM CCc1ccc(/N=C2\NC(=O)/C(=C/c3cc(OC)c([O-])c(Br)c3Br)S2)cc1 ZINC000034837204 554020308 /nfs/dbraw/zinc/02/03/08/554020308.db2.gz HEXITVZEETWLLU-ZROIWOOFSA-N -1 1 512.223 5.380 40 30 KKEBMM CC(C)(C)c1ccc(C(=O)Nc2ccc(/N=C/c3cc(Cc4ccccc4)cc(Br)c3[O-])cc2)cc1 ZINC000100073730 554203180 /nfs/dbraw/zinc/20/31/80/554203180.db2.gz QNDFXAQXNBXOEY-FMFFXOCNSA-N -1 1 541.489 8.046 40 30 KKEBMM Cc1ccc(Nc2nc(N=NCc3ccc(-c4ccccc4C(=O)[O-])o3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000100142698 554228854 /nfs/dbraw/zinc/22/88/54/554228854.db2.gz NBVXNCVPRUJGSR-FADJLKOXSA-N -1 1 587.684 6.787 40 30 KKEBMM [O-]c1c(I)cc(I)cc1CN=Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000100305645 554293593 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COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000101262649 554697710 /nfs/dbraw/zinc/69/77/10/554697710.db2.gz XZHZCIVKJFKTTB-WBWVSKQPSA-N -1 1 638.871 7.727 40 30 KKEBMM O=C(/N=C1\c2ccccc2CN1c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1c(F)cccc1F ZINC000102923210 555147772 /nfs/dbraw/zinc/14/77/72/555147772.db2.gz NRTDYRGKTMVEIJ-WUZYOQQESA-N -1 1 623.081 5.863 40 30 KKEBMM N=C1N=C(c2cc(F)ccc2F)/C(=N/Nc2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)S1 ZINC000102949657 555172695 /nfs/dbraw/zinc/17/26/95/555172695.db2.gz CSFLYUWXUKAPCW-STJYBJPESA-N -1 1 505.959 5.315 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1N/N=C1\SC(=N)N=C1c1ccc(F)cc1 ZINC000102949579 555172717 /nfs/dbraw/zinc/17/27/17/555172717.db2.gz JIFGOLRHJYJYHS-OWQJVXIHSA-N -1 1 501.996 5.485 40 30 KKEBMM Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000102982001 555188465 /nfs/dbraw/zinc/18/84/65/555188465.db2.gz OCINSIRLAYJGBF-CCVNUDIWSA-N -1 1 557.007 5.745 40 30 KKEBMM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c(C)n1-c1ccc(Cl)cc1 ZINC000102982649 555188661 /nfs/dbraw/zinc/18/86/61/555188661.db2.gz ZQIGEENSNRWBHI-RWPZCVJISA-N -1 1 558.447 6.556 40 30 KKEBMM [O-]C(C=C(N=NC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000104302938 571378703 /nfs/dbraw/zinc/37/87/03/571378703.db2.gz OCYOZXHRTYHUGG-ARQPACMMSA-N -1 1 568.358 6.372 40 30 KKEBMM CC[C@@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4[O-])c3)nc2c1 ZINC000109546434 571429428 /nfs/dbraw/zinc/42/94/28/571429428.db2.gz FJUSJEMMPNCGCX-ZBNAGYFTSA-N -1 1 539.473 8.818 40 30 KKEBMM O=S(=O)([N-]c1cc(Cl)c(Cl)cc1/N=C/c1cc(I)cc(I)c1O)c1ccccc1 ZINC000150382866 571467489 /nfs/dbraw/zinc/46/74/89/571467489.db2.gz DBPZVDIFEVHPBQ-YSURURNPSA-N -1 1 673.097 6.460 40 30 KKEBMM CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CCC(=NOC(=O)C=C6SC(=O)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000150434488 571494860 /nfs/dbraw/zinc/49/48/60/571494860.db2.gz ZZMXMKJLKOKAIO-VWLNVUIBSA-N -1 1 693.951 7.413 40 30 KKEBMM O=C1/C(=C/c2cc(I)cc(I)c2[O-])S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000164798967 571551074 /nfs/dbraw/zinc/55/10/74/571551074.db2.gz CTCQYDUJAZVPRT-TVNBHEQGSA-N -1 1 624.241 6.410 40 30 KKEBMM C=CCc1cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl ZINC000408630733 572286592 /nfs/dbraw/zinc/28/65/92/572286592.db2.gz ARKVVSOBKCSTDH-MZJWZYIUSA-N -1 1 608.116 7.066 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccccc3C#N)c(Br)c2)C(=O)[O-])n1 ZINC000408631332 572287456 /nfs/dbraw/zinc/28/74/56/572287456.db2.gz HQLQTBOFVUAUAK-KSEXSDGBSA-N -1 1 597.878 6.565 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cn(Cc4ccc(C#N)cc4)c4ccccc34)C(=O)[O-])n2)c1 ZINC000408633505 572290162 /nfs/dbraw/zinc/29/01/62/572290162.db2.gz NOVIPDLEZYHQQW-ZMFRSBBQSA-N -1 1 537.601 5.581 40 30 KKEBMM C=CCOc1ccc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1Br ZINC000408633874 572290715 /nfs/dbraw/zinc/29/07/15/572290715.db2.gz QDTYCBHESBZCMK-OCKHKDLRSA-N -1 1 518.389 5.034 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccccc3OCc3ccccc3C#N)C(=O)[O-])n2)c1 ZINC000408634860 572291955 /nfs/dbraw/zinc/29/19/55/572291955.db2.gz XIAHOTVHSPHAIV-CFRMEGHHSA-N -1 1 514.563 5.157 40 30 KKEBMM C#CCOc1c(OC)cccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000108423458 1069722000 /nfs/dbraw/zinc/72/20/00/1069722000.db2.gz WFQWRJMDDLMWQI-UHFFFAOYSA-N -1 1 520.589 5.287 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Br)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408902107 1070158444 /nfs/dbraw/zinc/15/84/44/1070158444.db2.gz GEQGOLSFRQDWHK-OVCLIPMQSA-N -1 1 570.690 5.257 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(I)cc3)c(Br)c2)C(=O)[N-]C1=S ZINC000408901781 1070169326 /nfs/dbraw/zinc/16/93/26/1070169326.db2.gz CBOGNCHWXOLNTN-OVCLIPMQSA-N -1 1 617.690 5.099 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)c(Br)c(Cl)c1[O-] ZINC000409280443 1070729059 /nfs/dbraw/zinc/72/90/59/1070729059.db2.gz BIVVAYCRZXHSDK-UHFFFAOYSA-N -1 1 584.898 6.906 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(Br)c(Cl)c1[O-] ZINC000409283499 1070737124 /nfs/dbraw/zinc/73/71/24/1070737124.db2.gz QSBDOFTVSAUAKM-UHFFFAOYSA-N -1 1 529.616 5.295 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)c(Cl)c1[O-] ZINC000409296256 1070766842 /nfs/dbraw/zinc/76/68/42/1070766842.db2.gz HOWQIYALGKKTEY-UHFFFAOYSA-N -1 1 504.812 5.847 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc4ccccc43)c(I)c2)C(=O)[N-]C1=S ZINC000408903632 1070902826 /nfs/dbraw/zinc/90/28/26/1070902826.db2.gz VBJQMGRGHWCTHI-YBFXNURJSA-N -1 1 680.305 5.441 40 30 KKEBMM CCCCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccc(C)cc1 ZINC000408913965 1071015227 /nfs/dbraw/zinc/01/52/27/1071015227.db2.gz WKJPCFQZKFCRPP-UBFHDEFQSA-N -1 1 618.278 6.314 40 30 KKEBMM CCOC(=O)c1ccc(-c2ccc(C=N[N-]c3nc(Nc4cccc(C)c4C)nc(N4CCC(C)CC4)n3)o2)cc1 ZINC000408980375 1071539979 /nfs/dbraw/zinc/53/99/79/1071539979.db2.gz VYXCCZVYROIDGB-BIZUNTBRSA-N -1 1 553.667 5.773 40 30 KKEBMM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(Br)cc(I)c2[O-])S1 ZINC000408738919 1071606578 /nfs/dbraw/zinc/60/65/78/1071606578.db2.gz PYOKMFNCBJSQTO-NSIKDUERSA-N -1 1 549.615 5.613 40 30 KKEBMM CCCCCCCO[C@H]1C=CC=C[C@H]1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000408737467 1071614299 /nfs/dbraw/zinc/61/42/99/1071614299.db2.gz RDQGWXOUAKIKMK-WDYNHAJCSA-N -1 1 552.719 7.316 40 30 KKEBMM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc([O-])c(I)c3)cc21 ZINC000409296993 1071954560 /nfs/dbraw/zinc/95/45/60/1071954560.db2.gz VIPBDTNLYVNUOJ-UHFFFAOYSA-N -1 1 537.313 5.011 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(Br)c(Br)c1[O-] ZINC000409297321 1072133180 /nfs/dbraw/zinc/13/31/80/1072133180.db2.gz WFAVRBLHNRXGLI-UHFFFAOYSA-N -1 1 611.212 6.594 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1 ZINC000409085762 1072176019 /nfs/dbraw/zinc/17/60/19/1072176019.db2.gz DGDCRCPOZHWYII-WMMPRDMWSA-N -1 1 507.641 6.385 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2C2CCCCC2)c(Br)c(Br)c1[O-] ZINC000409308248 1072210675 /nfs/dbraw/zinc/21/06/75/1072210675.db2.gz WQOVUHBRYKMPNZ-UHFFFAOYSA-N -1 1 549.263 5.956 40 30 KKEBMM COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(OC)c([O-])c(Br)c3Br)cc21 ZINC000409307908 1072214433 /nfs/dbraw/zinc/21/44/33/1072214433.db2.gz VJOSLNAGKHXHHL-UHFFFAOYSA-N -1 1 599.235 5.940 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=C3SC(=Nc4ccccc4)N(C4CCCCC4)C3=O)cc2[N+](=O)[O-])n1 ZINC000409094937 1072244016 /nfs/dbraw/zinc/24/40/16/1072244016.db2.gz GMSUTRLUGXRTTA-YNXIAUIFSA-N -1 1 547.662 6.487 40 30 KKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c(Br)c1[O-] ZINC000409093198 1072257038 /nfs/dbraw/zinc/25/70/38/1072257038.db2.gz ZDHKCLGQOHGMGY-QPJQQBGISA-N -1 1 527.091 5.689 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409378065 1072677265 /nfs/dbraw/zinc/67/72/65/1072677265.db2.gz NAIDSSCDAFWKPT-YZSQISJMSA-N -1 1 570.667 5.485 40 30 KKEBMM COc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(I)c1[O-] ZINC000409379981 1072719614 /nfs/dbraw/zinc/71/96/14/1072719614.db2.gz DXXYYQYQDJVKBT-BHGWPJFGSA-N -1 1 500.248 5.741 40 30 KKEBMM Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 ZINC000409189496 1072876191 /nfs/dbraw/zinc/87/61/91/1072876191.db2.gz HCYZDQHUQUUDHC-LQKURTRISA-N -1 1 576.634 5.074 40 30 KKEBMM CCOc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)N(CC)C2=O)c(Br)c(Br)c1[O-] ZINC000409250561 1073134931 /nfs/dbraw/zinc/13/49/31/1073134931.db2.gz RAWUPQRSHUFTIA-QPWAOXNXSA-N -1 1 544.240 6.079 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(Br)c(Cl)c1[O-] ZINC000409276187 1073292189 /nfs/dbraw/zinc/29/21/89/1073292189.db2.gz OSKKDBQAHQTTMJ-UHFFFAOYSA-N -1 1 617.681 6.975 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(Br)c(Br)c1[O-] ZINC000409285270 1073359073 /nfs/dbraw/zinc/35/90/73/1073359073.db2.gz WCROCVFAMCSVPE-UHFFFAOYSA-N -1 1 603.654 6.585 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OCC)cc2C)c(Br)c(Cl)c1[O-] ZINC000409283155 1073383715 /nfs/dbraw/zinc/38/37/15/1073383715.db2.gz QGDJXOYBIIQLIW-UHFFFAOYSA-N -1 1 598.925 7.296 40 30 KKEBMM Cc1ccc(N[C@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1 ZINC000003123248 552291130 /nfs/dbraw/zinc/29/11/30/552291130.db2.gz DGYBEFPPPMKAPW-SFHVURJKSA-N -1 1 597.562 6.355 40 30 KKEBMM O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000003167124 552298366 /nfs/dbraw/zinc/29/83/66/552298366.db2.gz JZTRWNPGUQPLPB-JVCXMKTPSA-N -1 1 537.428 5.592 40 30 KKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000005921418 552512689 /nfs/dbraw/zinc/51/26/89/552512689.db2.gz JHASIQVCTPXEJA-QHCPKHFHSA-N -1 1 536.378 5.417 40 30 KKEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000012652473 553410014 /nfs/dbraw/zinc/41/00/14/553410014.db2.gz OWBRDRVHNJUTHH-NHFJDJAPSA-N -1 1 518.542 5.840 40 30 KKEBMM Cn1c2cc(Br)c(Br)cc2nc1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21 ZINC000016363841 553561525 /nfs/dbraw/zinc/56/15/25/553561525.db2.gz NJTUXBGUYZQPAF-LSFURLLWSA-N -1 1 504.138 5.616 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2[N-][NH+]=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(C)c1 ZINC000029492962 553846022 /nfs/dbraw/zinc/84/60/22/553846022.db2.gz XWCGUMKLFJLFSM-PPFNPFNJSA-N -1 1 591.693 7.928 40 30 KKEBMM C=CCOc1c(Br)cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100142105 554228175 /nfs/dbraw/zinc/22/81/75/554228175.db2.gz JDDPBZLTHBJCIY-UHFFFAOYSA-N -1 1 601.501 6.602 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000100561513 554418110 /nfs/dbraw/zinc/41/81/10/554418110.db2.gz GDFLKWSTGKOTHT-HXUWFJFHSA-N -1 1 547.283 6.159 40 30 KKEBMM CCCCCCCCCCCCCCCCCCOc1ccc(NC(=O)c2cc(Oc3ccc(N)cc3)c3ccccc3c2[O-])cc1 ZINC000059662211 554420670 /nfs/dbraw/zinc/42/06/70/554420670.db2.gz DQWZYDVPCODEDA-UHFFFAOYSA-N -1 1 638.893 11.813 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1 ZINC000100958254 554541197 /nfs/dbraw/zinc/54/11/97/554541197.db2.gz UFLXQNNBMAGEJW-IBBHUPRXSA-N -1 1 551.271 8.346 40 30 KKEBMM Cc1ccc(N[C@@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)c(C)c1 ZINC000101028596 554564574 /nfs/dbraw/zinc/56/45/74/554564574.db2.gz KCVDCOTVVBRRHU-LJQANCHMSA-N -1 1 611.589 6.663 40 30 KKEBMM COCCN1C(=O)/C(=C/c2cc(OC)c([O-])c(Br)c2Br)S/C1=N/c1ccccc1 ZINC000101634060 554812454 /nfs/dbraw/zinc/81/24/54/554812454.db2.gz DAURPCBZQSQTMW-TWMUDNDDSA-N -1 1 542.249 5.176 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cccnc2)cc1F ZINC000102625866 554987962 /nfs/dbraw/zinc/98/79/62/554987962.db2.gz GBUDZVZFBRXHDA-RUZDIDTESA-N -1 1 584.654 6.309 40 30 KKEBMM O=C(/N=C1\c2ccccc2CN1c1ccc(N2CCCC2)c(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1ccccc1F ZINC000102942050 555170372 /nfs/dbraw/zinc/17/03/72/555170372.db2.gz JCJZKNCUSHIWCL-GGFUHWEBSA-N -1 1 622.644 6.853 40 30 KKEBMM CCN(Cc1ccccc1)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)cc1 ZINC000102971228 555181688 /nfs/dbraw/zinc/18/16/88/555181688.db2.gz CPCNFWDGRXBVBZ-TWKHWXDSSA-N -1 1 559.648 5.877 40 30 KKEBMM Cc1cc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc(Cl)cc1 ZINC000102982291 555188380 /nfs/dbraw/zinc/18/83/80/555188380.db2.gz GVXDQXKNYZEUJS-RWPZCVJISA-N -1 1 568.011 5.601 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000102983504 555189409 /nfs/dbraw/zinc/18/94/09/555189409.db2.gz LWGOCNIJVCTBDI-RPPGKUMJSA-N -1 1 528.440 5.044 40 30 KKEBMM COC(=O)c1ccc(COc2ccccc2CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1 ZINC000102985382 555190521 /nfs/dbraw/zinc/19/05/21/555190521.db2.gz SPAZVCXEKWZQRH-UXHLAJHPSA-N -1 1 590.614 5.216 40 30 KKEBMM [O-]c1ccc(Cl)cc1C1N(CC/N=C/c2cc(Cl)ccc2O)CCN1CC/N=C\c1cc(Cl)ccc1O ZINC000104094033 571373634 /nfs/dbraw/zinc/37/36/34/571373634.db2.gz DRYRYNSOSSAEQK-HWOVCRHXSA-N -1 1 561.897 5.618 40 30 KKEBMM Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc(I)cc(I)c3[O-])S2)c1 ZINC000105563026 571407542 /nfs/dbraw/zinc/40/75/42/571407542.db2.gz MQJHEIBQRKMTOL-CHHVJCJISA-N -1 1 576.197 5.110 40 30 KKEBMM [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc2oc(-c3ccc(O)c(Br)c3)nc2c1 ZINC000109502523 571429282 /nfs/dbraw/zinc/42/92/82/571429282.db2.gz LIFFNQHNFRANLM-PGGKNCGUSA-N -1 1 522.580 6.835 40 30 KKEBMM CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C=C6SC(=O)[N-]C6=O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 ZINC000150434476 571494854 /nfs/dbraw/zinc/49/48/54/571494854.db2.gz ZZMXMKJLKOKAIO-FZMKBHSESA-N -1 1 693.951 7.413 40 30 KKEBMM [O-]c1c(Br)cc(/N=C/c2cc(I)cc(I)c2O)cc1Br ZINC000150590868 571522058 /nfs/dbraw/zinc/52/20/58/571522058.db2.gz PMKHTCCGOOOVLF-BLLMUTORSA-N -1 1 622.820 5.583 40 30 KKEBMM Cc1ccc(Nc2nc(N=NCc3cc(Br)cc(Br)c3O)nc(N3CCOCC3)n2)c(Br)c1 ZINC000150554626 571520972 /nfs/dbraw/zinc/52/09/72/571520972.db2.gz GIJBVFWIPFLVIG-OPEKNORGSA-N -1 1 642.150 5.199 40 30 KKEBMM Cc1ccc(Nc2nc(=NN=Cc3cc(Br)cc(Br)c3[O-])nc(N3CCOCC3)[nH]2)c(Br)c1 ZINC000150554626 571520973 /nfs/dbraw/zinc/52/09/73/571520973.db2.gz GIJBVFWIPFLVIG-OPEKNORGSA-N -1 1 642.150 5.199 40 30 KKEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)[C@@H]2c2ccc(N(C)C)cc2)cc1F ZINC000150611416 571523108 /nfs/dbraw/zinc/52/31/08/571523108.db2.gz PWHMTMKOJZSINX-XMMPIXPASA-N -1 1 629.566 7.434 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1OC ZINC000150624789 571523659 /nfs/dbraw/zinc/52/36/59/571523659.db2.gz ALPXJRWSMLHJDW-MGBGTMOVSA-N -1 1 711.862 8.217 40 30 KKEBMM CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C=C6SC(=O)[N-]C6=O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 ZINC000226758823 572140825 /nfs/dbraw/zinc/14/08/25/572140825.db2.gz ZZMXMKJLKOKAIO-PAQPWRQVSA-N -1 1 693.951 7.413 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccc(C#N)cc4)cc3)C(=O)[O-])n2)c1 ZINC000408632727 572289121 /nfs/dbraw/zinc/28/91/21/572289121.db2.gz JZCFMNQWDWLDOH-MYKKPKGFSA-N -1 1 514.563 5.157 40 30 KKEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1OC ZINC000408632969 572289575 /nfs/dbraw/zinc/28/95/75/572289575.db2.gz IGXBIOMLKRPSHT-BOPFTXTBSA-N -1 1 522.808 5.679 40 30 KKEBMM C=CCOc1c(I)cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1I ZINC000408633183 572289842 /nfs/dbraw/zinc/28/98/42/572289842.db2.gz MCGBRXRUVQOTAD-LSCVHKIXSA-N -1 1 691.285 5.481 40 30 KKEBMM N#Cc1ccccc1COc1ccc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc1Br ZINC000408633659 572290471 /nfs/dbraw/zinc/29/04/71/572290471.db2.gz LJCWXNJHPNSVEF-UUYOSTAYSA-N -1 1 567.852 6.556 40 30 KKEBMM CCOc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408634078 572290931 /nfs/dbraw/zinc/29/09/31/572290931.db2.gz ORLPYGQFNCGPBA-OYKKKHCWSA-N -1 1 533.009 6.192 40 30 KKEBMM COc1ccc(C[N-]C(=O)c2ccccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(OC)c1 ZINC000095671346 1069687080 /nfs/dbraw/zinc/68/70/80/1069687080.db2.gz XJYBOWCKZWBNSD-UHFFFAOYSA-N -1 1 589.348 6.829 40 30 KKEBMM CCN1C(=O)/C(=C/c2cc(Cl)cc(I)c2[O-])S/C1=N/c1ccc(N2CCCCC2)cc1 ZINC000408928625 1070252130 /nfs/dbraw/zinc/25/21/30/1070252130.db2.gz GAKAZDCKFBKQAU-QCJXNBJVSA-N -1 1 567.880 6.264 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)n1 ZINC000409106114 1070540622 /nfs/dbraw/zinc/54/06/22/1070540622.db2.gz MCWLHYPVHPQLFH-RDQMPWACSA-N -1 1 636.199 8.419 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2C)C(=O)[N-]C1=S ZINC000408902797 1070909945 /nfs/dbraw/zinc/90/99/45/1070909945.db2.gz LJMICBUHONGGLT-BUVRLJJBSA-N -1 1 506.027 5.139 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(Br)c2)C(=O)[N-]C1=S ZINC000408902850 1070907350 /nfs/dbraw/zinc/90/73/50/1070907350.db2.gz MESWFTJZTQMZMR-RIYZIHGNSA-N -1 1 526.239 5.148 40 30 KKEBMM CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)c(Br)c(Br)c1[O-] ZINC000408932412 1071252536 /nfs/dbraw/zinc/25/25/36/1071252536.db2.gz WWECSUXSMXSDBW-AFECXINISA-N -1 1 586.302 5.575 40 30 KKEBMM CC(C)(C)c1cc(C([O-])(C(F)(F)F)C(F)(F)F)c(Cl)c(C(O)(C(F)(F)F)C(F)(F)F)c1 ZINC000104233537 1071309257 /nfs/dbraw/zinc/30/92/57/1071309257.db2.gz PLEUTUZTPAEFEK-UHFFFAOYSA-N -1 1 500.707 6.262 40 30 KKEBMM Cc1ccc(Nc2nc(=NN=Cc3ccc(-c4ccc(O)c(C(=O)[O-])c4)o3)nc(N3CCC(Cc4ccccc4)CC3)[nH]2)cc1 ZINC000408719933 1071545542 /nfs/dbraw/zinc/54/55/42/1071545542.db2.gz SWPXUZZQWIKKBF-XICOUIIWSA-N -1 1 603.683 6.493 40 30 KKEBMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]/N=C\c1cc(-c2ccccc2)n(-c2ccccc2)c1-c1ccccc1 ZINC000408733274 1071573377 /nfs/dbraw/zinc/57/33/77/1071573377.db2.gz WVTJZWWBDCLUKP-OFWBYEQRSA-N -1 1 522.586 6.032 40 30 KKEBMM COC(=O)c1ccc(-n2c(-c3ccccc3)cc(/C=N\[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2-c2ccccc2)cc1 ZINC000408732625 1071577342 /nfs/dbraw/zinc/57/73/42/1071577342.db2.gz SRULOTWVQGQXTO-QXPFVDMISA-N -1 1 580.622 5.819 40 30 KKEBMM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(I)cc(I)c3[O-])S2)cc1Cl ZINC000408738756 1071607124 /nfs/dbraw/zinc/60/71/24/1071607124.db2.gz NTZPOTRLVIEGPN-RZNTYIFUSA-N -1 1 596.615 5.455 40 30 KKEBMM COCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)cc(Br)c2[O-])C2=C1CC(C)(C)CC2=O ZINC000409040482 1071890855 /nfs/dbraw/zinc/89/08/55/1071890855.db2.gz YFAJNWWHXMTTFI-UHFFFAOYSA-N -1 1 581.345 6.249 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c(Br)c(Cl)c1[O-] ZINC000409306159 1072016549 /nfs/dbraw/zinc/01/65/49/1072016549.db2.gz PCBCLEIUZDCTMT-UHFFFAOYSA-N -1 1 568.811 6.221 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(Br)c(Br)c1[O-] ZINC000409304427 1072039682 /nfs/dbraw/zinc/03/96/82/1072039682.db2.gz JZMAURRIUGMUIZ-UHFFFAOYSA-N -1 1 597.185 6.204 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)NCc3ccccc3)CCCC4)o2)n1 ZINC000409096832 1072232414 /nfs/dbraw/zinc/23/24/14/1072232414.db2.gz FCOYWYBXLHVRKV-RWPZCVJISA-N -1 1 504.637 5.856 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)n1 ZINC000409093666 1072250331 /nfs/dbraw/zinc/25/03/31/1072250331.db2.gz BNROQXCNZGICRK-IPPBACCNSA-N -1 1 580.091 7.147 40 30 KKEBMM O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc([O-])c(I)c1 ZINC000409325504 1072255544 /nfs/dbraw/zinc/25/55/44/1072255544.db2.gz ZGIVGBACJXOPOG-UHFFFAOYSA-N -1 1 552.210 5.399 40 30 KKEBMM CC(C)(C)[C@@H]1CCc2c(sc(/N=C\c3ccc([O-])c(Br)c3)c2C(=O)Nc2ccccc2)C1 ZINC000409092069 1072264886 /nfs/dbraw/zinc/26/48/86/1072264886.db2.gz SRSKJOWVLSSGEE-FOCLHDTISA-N -1 1 511.485 7.370 40 30 KKEBMM CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c([O-])c(Cl)c1Br ZINC000409318721 1072317980 /nfs/dbraw/zinc/31/79/80/1072317980.db2.gz XNPQNJBNEQJPOV-UHFFFAOYSA-N -1 1 543.643 5.514 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CCCC4)cc2Br)n1 ZINC000409100778 1072318664 /nfs/dbraw/zinc/31/86/64/1072318664.db2.gz WROLNVSETPQMDR-UVHMKAGCSA-N -1 1 569.506 6.941 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)n1 ZINC000409103999 1072358474 /nfs/dbraw/zinc/35/84/74/1072358474.db2.gz XZZZDKXIBXAFIK-OKCVXOCRSA-N -1 1 559.673 6.171 40 30 KKEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409109157 1072400952 /nfs/dbraw/zinc/40/09/52/1072400952.db2.gz YQJQBPXFGCWTNV-VPUKRXIYSA-N -1 1 538.320 5.985 40 30 KKEBMM COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)c(Br)c1[O-] ZINC000409165984 1072651610 /nfs/dbraw/zinc/65/16/10/1072651610.db2.gz BRSFGKLHFWNFKD-VGOFMYFVSA-N -1 1 524.190 5.034 40 30 KKEBMM C=CCn1cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccccc21 ZINC000409370574 1072654004 /nfs/dbraw/zinc/65/40/04/1072654004.db2.gz AZFWEENCZOOWEP-UHFFFAOYSA-N -1 1 515.617 6.816 40 30 KKEBMM Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][nH]c2-c2ccc(C)cc2)c2ccc(OCc3ccccc3C#N)cc2)cc1 ZINC000409368939 1072662013 /nfs/dbraw/zinc/66/20/13/1072662013.db2.gz SZVLPBIVOXHVCI-UHFFFAOYSA-N -1 1 567.649 7.126 40 30 KKEBMM C#CCOc1c(Cl)cc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][nH]c2-c2ccc(C)cc2)cc1OCC ZINC000409367627 1072669472 /nfs/dbraw/zinc/66/94/72/1072669472.db2.gz GMUCAUHFSLTBNR-UHFFFAOYSA-N -1 1 569.061 6.739 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Cl)c1Br ZINC001531329531 1073113196 /nfs/dbraw/zinc/11/31/96/1073113196.db2.gz YQKXOTUSCIKKOZ-YSURURNPSA-N -1 1 543.643 5.514 40 30 KKEBMM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cc(Cl)cc(I)c2[O-])S1 ZINC000409247618 1073153746 /nfs/dbraw/zinc/15/37/46/1073153746.db2.gz DTSLDSGKNWZUAW-MKMNVTDBSA-N -1 1 505.164 5.504 40 30 KKEBMM C=C(C)[C@H](CC=C(C)C)C[C@@]12C[C@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc(O)c(O)c1)C2=O ZINC000005543717 1073201791 /nfs/dbraw/zinc/20/17/91/1073201791.db2.gz QDKLRKZQSOQWJQ-AKAMJVKKSA-N -1 1 602.812 8.915 40 30 KKEBMM CCOc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(Br)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000005921151 552512621 /nfs/dbraw/zinc/51/26/21/552512621.db2.gz PRDPTOGWHPPMTQ-XMMPIXPASA-N -1 1 538.394 5.648 40 30 KKEBMM CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3ccc(Br)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000005921151 552512623 /nfs/dbraw/zinc/51/26/23/552512623.db2.gz PRDPTOGWHPPMTQ-XMMPIXPASA-N -1 1 538.394 5.648 40 30 KKEBMM CCCCCOc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])cc1 ZINC000012561849 553394728 /nfs/dbraw/zinc/39/47/28/553394728.db2.gz AAZRUUQPSOBHNE-OVVQPSECSA-N -1 1 510.616 6.027 40 30 KKEBMM CCC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1 ZINC000012652501 553410064 /nfs/dbraw/zinc/41/00/64/553410064.db2.gz NTRCMFIFPXUKMK-LHLOQNFPSA-N -1 1 520.514 5.232 40 30 KKEBMM O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1)c1ccco1 ZINC000016450145 553565093 /nfs/dbraw/zinc/56/50/93/553565093.db2.gz RXNFITIFWMFEAW-RWPZCVJISA-N -1 1 509.787 6.995 40 30 KKEBMM CC1(C)CC(=O)C2=C(C1)N(CCc1ccccc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([O-])c(Cl)c1 ZINC000016577898 553568712 /nfs/dbraw/zinc/56/87/12/553568712.db2.gz CCDJJTRTGXUJRK-UHFFFAOYSA-N -1 1 504.070 6.974 40 30 KKEBMM [O-]C(C=C(N=NC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccccc1)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000073409854 553653905 /nfs/dbraw/zinc/65/39/05/553653905.db2.gz OCYOZXHRTYHUGG-KTGRAOHMSA-N -1 1 568.358 6.372 40 30 KKEBMM CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1ccccc1Br ZINC000097980730 553990609 /nfs/dbraw/zinc/99/06/09/553990609.db2.gz DOOOFDSZTBTFND-QRVIBDJDSA-N -1 1 523.796 5.648 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000097980719 553990628 /nfs/dbraw/zinc/99/06/28/553990628.db2.gz KAIBIUJQLRNGBU-QRVIBDJDSA-N -1 1 523.796 5.648 40 30 KKEBMM Cc1cc(C(=O)C(C#N)=NNc2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)c(C)n1-c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000097982641 554004269 /nfs/dbraw/zinc/00/42/69/554004269.db2.gz MOIWPMFIAVIWAX-SMTCOIIISA-N -1 1 656.168 5.829 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(N/N=C3\SC(=N)N=C3c3cc(F)ccc3F)c2)cc1Cl ZINC000097982637 554004289 /nfs/dbraw/zinc/00/42/89/554004289.db2.gz KKCLDGZAKKELOL-SRZVTPQASA-N -1 1 554.431 6.277 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1N/N=C1\SC(=N)N=C1c1ccc(Cl)cc1 ZINC000097982636 554004332 /nfs/dbraw/zinc/00/43/32/554004332.db2.gz YULYPANJYBGXEE-OWQJVXIHSA-N -1 1 518.451 5.999 40 30 KKEBMM Cc1cc(/C=N\c2ccc(Cl)cc2[O-])c(C)n1-c1sc2c(c1C(=O)Nc1ccc(C)cc1)CCCC2 ZINC000059247900 554386815 /nfs/dbraw/zinc/38/68/15/554386815.db2.gz OXAGCTBLKBVUPN-ACXHZZMFSA-N -1 1 518.082 7.705 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F)c1ccc(Br)cc1 ZINC000100561517 554418052 /nfs/dbraw/zinc/41/80/52/554418052.db2.gz NRYXBFDFSICZOI-HXUWFJFHSA-N -1 1 520.276 6.390 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1 ZINC000100561514 554418129 /nfs/dbraw/zinc/41/81/29/554418129.db2.gz GDFLKWSTGKOTHT-FQEVSTJZSA-N -1 1 547.283 6.159 40 30 KKEBMM CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)[O-] ZINC000064857588 554518025 /nfs/dbraw/zinc/51/80/25/554518025.db2.gz CDZVJFRXJAUXPP-SANMLTNESA-O -1 1 610.746 6.017 40 30 in-vitro KKEBMM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4[O-])cc3)nc2c1 ZINC000100953487 554538134 /nfs/dbraw/zinc/53/81/34/554538134.db2.gz GHOLLZURYOYBOO-ZBNAGYFTSA-N -1 1 539.473 8.818 40 30 KKEBMM CC[C@H](C)c1ccc2oc(-c3ccc(/N=C\c4cc(Cc5ccccc5)cc(Br)c4[O-])cc3)nc2c1 ZINC000100953488 554538154 /nfs/dbraw/zinc/53/81/54/554538154.db2.gz GHOLLZURYOYBOO-OFCDZYDZSA-N -1 1 539.473 8.818 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc(Cl)cc2)cc1F ZINC000102454090 554933575 /nfs/dbraw/zinc/93/35/75/554933575.db2.gz ZTJSFCKCBAZFRG-AREMUKBSSA-N -1 1 618.111 7.568 40 30 KKEBMM CCCCCCCCOC(=O)c1c(C)oc2ccc([N-]S(=O)(=O)c3ccc(Br)cc3)cc21 ZINC000102629027 554989092 /nfs/dbraw/zinc/98/90/92/554989092.db2.gz ILJJNXNESGXSQF-UHFFFAOYSA-N -1 1 522.461 6.822 40 30 KKEBMM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1cccc(/N=C2/C=C(c3ccccc3)[C@@](O)(c3ccccc3)C2)c1 ZINC000102943638 555171008 /nfs/dbraw/zinc/17/10/08/555171008.db2.gz BCBGXTFJRWBPNN-DQJKGZOGSA-N -1 1 548.586 6.954 40 30 KKEBMM N=C1N=C(c2cc(F)ccc2F)/C(=N/Nc2cccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c2)S1 ZINC000102949644 555172737 /nfs/dbraw/zinc/17/27/37/555172737.db2.gz BPOVEGJZUYHUQR-STJYBJPESA-N -1 1 505.959 5.315 40 30 KKEBMM Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c(C)n1-c1cccc(C)c1 ZINC000102982633 555188794 /nfs/dbraw/zinc/18/87/94/555188794.db2.gz JKJYHLTUFSDXPP-LQKURTRISA-N -1 1 538.029 6.211 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NC1C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000102983088 555188893 /nfs/dbraw/zinc/18/88/93/555188893.db2.gz ISTBTSAMRDNTNB-WKPXUVLXSA-N -1 1 549.008 6.389 40 30 KKEBMM CCOc1ccc(-n2c(C)cc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3[N+](=O)[O-])c2C)cc1 ZINC000102983053 555188950 /nfs/dbraw/zinc/18/89/50/555188950.db2.gz QEVBRMJLWLBFMA-STBIYBPSSA-N -1 1 568.055 6.301 40 30 KKEBMM Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(Br)cc(I)c2[O-])S1 ZINC000105081097 571391184 /nfs/dbraw/zinc/39/11/84/571391184.db2.gz CFQFSUWTCNXZCL-RZNTYIFUSA-N -1 1 549.615 5.613 40 30 KKEBMM O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109502554 571429269 /nfs/dbraw/zinc/42/92/69/571429269.db2.gz LVABWMQXBMIASU-NUGSKGIGSA-N -1 1 533.132 6.090 40 30 KKEBMM O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1[O-] ZINC000109503613 571429308 /nfs/dbraw/zinc/42/93/08/571429308.db2.gz JEUNXNDOFGDEJL-WKULSOCRSA-N -1 1 544.361 6.918 40 30 KKEBMM O=c1[n-]c(-c2ccc([N+](=O)[O-])cc2)nc2c1sc(=NC(=Nc1ccccc1)c1ccccc1)n2-c1ccccc1 ZINC000109505868 571429381 /nfs/dbraw/zinc/42/93/81/571429381.db2.gz IKUKBJKDRZHXLH-HLDWRLKPSA-N -1 1 544.596 6.030 40 30 KKEBMM Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNCSN)C(=O)C(=O)C3C(C)C)C(=CNCSN)C(=O)C(=O)C2C(C)C ZINC000150342166 571458566 /nfs/dbraw/zinc/45/85/66/571458566.db2.gz KDVCSDPYGBWSOL-QJUDHZBZSA-N -1 1 638.812 5.387 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2Cl)cc1/C=N/c1ccc2oc(-c3cccc4c(Br)cccc34)nc2c1 ZINC000150365732 571464662 /nfs/dbraw/zinc/46/46/62/571464662.db2.gz DOFMGUKXTHGSNU-XJECJHNESA-N -1 1 646.766 9.873 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccccc2OCc2ccc(C#N)cc2)C(=O)[O-])n1 ZINC000408631238 572287128 /nfs/dbraw/zinc/28/71/28/572287128.db2.gz GRMDTETWLDESSR-FMCGGJTJSA-N -1 1 518.982 5.802 40 30 KKEBMM COc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc(I)c1OCc1ccccc1C#N ZINC000408633406 572290082 /nfs/dbraw/zinc/29/00/82/572290082.db2.gz KJNBKHCNVBZUKZ-UUYOSTAYSA-N -1 1 644.878 6.407 40 30 KKEBMM COc1cc(C[N-]C(=O)c2ccccc2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1 ZINC000095671345 1069687095 /nfs/dbraw/zinc/68/70/95/1069687095.db2.gz IVYYTHGYPJAPCJ-UHFFFAOYSA-N -1 1 589.348 6.829 40 30 KKEBMM CC[C@@H](C)N1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccc(C)cc1 ZINC000408912178 1069754134 /nfs/dbraw/zinc/75/41/34/1069754134.db2.gz PVEBJPOJHDYOBF-JSQGZCSTSA-N -1 1 618.278 6.312 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(Cl)c(Cl)c3)cc2Br)C(=O)[N-]C1=S ZINC000408902074 1070158393 /nfs/dbraw/zinc/15/83/93/1070158393.db2.gz FFDZBIMUARRVNT-RIYZIHGNSA-N -1 1 556.265 5.156 40 30 KKEBMM CC[C@H](C)N1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccc(C)cc1 ZINC000408912175 1070189518 /nfs/dbraw/zinc/18/95/18/1070189518.db2.gz PVEBJPOJHDYOBF-BOABCYKGSA-N -1 1 618.278 6.312 40 30 KKEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409074728 1070487690 /nfs/dbraw/zinc/48/76/90/1070487690.db2.gz VDWSBCXQKJUMEN-ORBVJSQLSA-N -1 1 571.293 5.437 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=C2SC(=Nc3ccccc3)N(C3CCCCC3)C2=O)n1 ZINC000409099034 1070532123 /nfs/dbraw/zinc/53/21/23/1070532123.db2.gz RRBYHBSWFORNNE-YNXIAUIFSA-N -1 1 547.662 6.487 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)C(=O)[N-]C1=S ZINC000408903172 1070905393 /nfs/dbraw/zinc/90/53/93/1070905393.db2.gz QHTPXPCHTMUTBE-AWNIVKPZSA-N -1 1 605.135 5.910 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(Br)c2)C(=O)[N-]C1=S ZINC000408903026 1070906191 /nfs/dbraw/zinc/90/61/91/1070906191.db2.gz OAFBNLFHCQLSJE-RIYZIHGNSA-N -1 1 570.690 5.257 40 30 KKEBMM C=CCN1C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)C(=O)[N-]C1=S ZINC000408903070 1070906886 /nfs/dbraw/zinc/90/68/86/1070906886.db2.gz OSQOTMZMULDASF-BWAHOGKJSA-N -1 1 568.496 6.387 40 30 KKEBMM C=CCN1C(=O)/C(=C\c2cc(-c3ccccc3)n(-c3ccc(Cl)cc3)c2-c2ccccc2)C(=O)[N-]C1=S ZINC000408902076 1070915401 /nfs/dbraw/zinc/91/54/01/1070915401.db2.gz FGQDJNPOUYXOCV-BWAHOGKJSA-N -1 1 524.045 6.277 40 30 KKEBMM CC(=O)O[C@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1/C(C)=C/CC/C(C)=C/[C@]3(C)C=C(C)[C@H](C)C[C@]34OC(=O)C(=C([O-])[C@]12C)C4=O ZINC000575631091 1071149430 /nfs/dbraw/zinc/14/94/30/1071149430.db2.gz UZJGZPDDMTVQTD-WIOHFGRDSA-N -1 1 576.774 7.518 40 30 in-vitro KKEBMM CCOCCN1C(=O)/C(=C/c2cc(OCC)c([O-])c(Br)c2Br)S/C1=N/c1ccccc1 ZINC000408928893 1071177390 /nfs/dbraw/zinc/17/73/90/1071177390.db2.gz FSMXMZZDHJVPGT-GCWSHSBESA-N -1 1 570.303 5.956 40 30 KKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408938540 1071330432 /nfs/dbraw/zinc/33/04/32/1071330432.db2.gz KVDFGFUEKBBFEM-WYJNLUMOSA-N -1 1 503.440 7.439 40 30 KKEBMM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OCC)c([O-])c(Br)c3Br)S2)cc1 ZINC000408949688 1071360449 /nfs/dbraw/zinc/36/04/49/1071360449.db2.gz BTVVHAIAQPDAFP-XNTDXEJSSA-N -1 1 542.249 5.606 40 30 KKEBMM CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(Br)c(Br)c1[O-] ZINC000408964950 1071415633 /nfs/dbraw/zinc/41/56/33/1071415633.db2.gz IVANXRAAZNUFBI-KPKJPENVSA-N -1 1 567.086 6.514 40 30 KKEBMM Cc1cc(N=C2NC(=O)/C(=C/c3cc(I)cc(I)c3[O-])S2)cc(C)c1Br ZINC000408758110 1071708216 /nfs/dbraw/zinc/70/82/16/1071708216.db2.gz GSKUBSFNDNRLOJ-NSIKDUERSA-N -1 1 655.093 5.872 40 30 KKEBMM O=C1CCCC2=C1C(c1cc(Br)cc(Br)c1[O-])C1=C(CCCC1=O)N2Cc1ccccc1 ZINC000409032700 1071778089 /nfs/dbraw/zinc/77/80/89/1071778089.db2.gz MQTNOSZYVSYEBR-UHFFFAOYSA-N -1 1 557.282 6.531 40 30 KKEBMM COCCCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2[O-])C2=C1CCCC2=O ZINC000409030528 1071797896 /nfs/dbraw/zinc/79/78/96/1071797896.db2.gz GDDNQFDAZMNRBC-UHFFFAOYSA-N -1 1 539.264 5.367 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c([O-])c(Br)c1Br ZINC000409303477 1072051203 /nfs/dbraw/zinc/05/12/03/1072051203.db2.gz NCJZHZVTYBCTFF-UHFFFAOYSA-N -1 1 602.121 6.013 40 30 KKEBMM CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc(I)c1[O-] ZINC000409077418 1072157201 /nfs/dbraw/zinc/15/72/01/1072157201.db2.gz FPOFGOVAJAKVMX-KWRYHKOTSA-N -1 1 508.425 6.230 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1 ZINC000409085784 1072172715 /nfs/dbraw/zinc/17/27/15/1072172715.db2.gz DIKKSIYANVIFTP-RDQMPWACSA-N -1 1 636.199 8.419 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C2CCCCC2)c(Br)c(Br)c1[O-] ZINC000409325283 1072258371 /nfs/dbraw/zinc/25/83/71/1072258371.db2.gz XNQIVVABMVBLKD-UHFFFAOYSA-N -1 1 614.132 6.328 40 30 KKEBMM CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc([O-])c(Br)c3)c2C(=O)Nc2ccccc2)C1 ZINC000409092070 1072264864 /nfs/dbraw/zinc/26/48/64/1072264864.db2.gz SRSKJOWVLSSGEE-NXZPZOCRSA-N -1 1 511.485 7.370 40 30 KKEBMM COc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409098125 1072334234 /nfs/dbraw/zinc/33/42/34/1072334234.db2.gz IKUYPWYGTBGWPV-ORBVJSQLSA-N -1 1 524.293 5.595 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc([N+](=O)[O-])cc2C=Nc2sc3c(c2C(=O)NC2CCCCC2)CCCC3)n1 ZINC000409114129 1072382008 /nfs/dbraw/zinc/38/20/08/1072382008.db2.gz IYDNXOKTYJKAHQ-RWPZCVJISA-N -1 1 551.694 6.303 40 30 KKEBMM O=C([O-])c1ccc(COc2c(I)cc(CN=Nc3ccc(C(F)(F)F)cn3)cc2I)cc1 ZINC000409108931 1072404121 /nfs/dbraw/zinc/40/41/21/1072404121.db2.gz YWSRBKGSRWEAHG-HIUVJMHLSA-N -1 1 667.163 6.033 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409129250 1072521683 /nfs/dbraw/zinc/52/16/83/1072521683.db2.gz GBOWOXVBGSSRON-WPWMEQJKSA-N -1 1 628.678 5.550 40 30 KKEBMM N#Cc1c(/N=C/c2cc(Br)c([O-])c(Br)c2O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000409147279 1072576681 /nfs/dbraw/zinc/57/66/81/1072576681.db2.gz VZTYDEHBKJRLKS-XODNFHPESA-N -1 1 538.195 7.172 40 30 KKEBMM Cc1ccc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)c([N+](=O)[O-])c1 ZINC000409206365 1072891355 /nfs/dbraw/zinc/89/13/55/1072891355.db2.gz NLQVGFZIUQWNAE-OGLMXYFKSA-N -1 1 506.526 5.125 40 30 KKEBMM CC(=O)O[C@H]1CC[C@H](C)[C@@H]2[C@@H]1C=C(C)[C@H]1C(C)=CCCC(C)=C[C@]3(C)C=C(C)[C@H](C)C[C@]34OC(=O)C(=C([O-])[C@]12C)C4=O ZINC001529050386 1072924010 /nfs/dbraw/zinc/92/40/10/1072924010.db2.gz UZJGZPDDMTVQTD-DWSHCMQWSA-N -1 1 576.774 7.518 40 30 KKEBMM COc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Br)c1[O-] ZINC001531128365 1072938549 /nfs/dbraw/zinc/93/85/49/1072938549.db2.gz FDLNKQSODGZGCH-OPVMPGTRSA-N -1 1 588.094 5.578 40 30 KKEBMM CCOc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Cl)c1[O-] ZINC001531149848 1072946056 /nfs/dbraw/zinc/94/60/56/1072946056.db2.gz XCMYCSHQSCOGKW-MRUKODCESA-N -1 1 557.670 5.859 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)c(Br)c(Br)c1[O-] ZINC000409282869 1073384175 /nfs/dbraw/zinc/38/41/75/1073384175.db2.gz PICRMBVCPTYZMH-UHFFFAOYSA-N -1 1 629.349 7.015 40 30 KKEBMM O=C(NN=Cc1ccc(Cl)c([N+](=O)[O-])c1)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000006146809 552548678 /nfs/dbraw/zinc/54/86/78/552548678.db2.gz BKKNEQDPCGSPLF-FSJBWODESA-N -1 1 537.779 5.150 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccc(C4CCCCC4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000012572890 553398496 /nfs/dbraw/zinc/39/84/96/553398496.db2.gz FSWXZEAWRXZCDK-TURZUDJPSA-N -1 1 522.627 6.288 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)CCc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)c(C)c1 ZINC000014360214 553513858 /nfs/dbraw/zinc/51/38/58/553513858.db2.gz RYDQTQWPWVXEEB-NLRVBDNBSA-N -1 1 510.572 5.162 40 30 KKEBMM CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C([O-])C(=O)N2c2nc3c(cc(C)cc3C)s2)cc1OC ZINC000097970188 553950933 /nfs/dbraw/zinc/95/09/33/553950933.db2.gz RJKYDZIIHBPKRO-HHHXNRCGSA-N -1 1 558.656 6.420 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NC(C)c3ccc(C4CCCCC4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000033739406 553971325 /nfs/dbraw/zinc/97/13/25/553971325.db2.gz FSWXZEAWRXZCDK-USHMODERSA-N -1 1 522.627 6.288 40 30 KKEBMM CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1[N+](=O)[O-])c1ccc2c(c1)Nc1ccccc1S2 ZINC000097980721 553990560 /nfs/dbraw/zinc/99/05/60/553990560.db2.gz NLUNVGRLFAPFJE-MWLSYYOVSA-N -1 1 566.064 7.093 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NC3C[C@@H](c4ccccc4)Oc4ccccc43)c([N+](=O)[O-])c2)c(C)c1 ZINC000097980742 553990718 /nfs/dbraw/zinc/99/07/18/553990718.db2.gz MTOPAWNDVPUHMM-MDQFCBSCSA-N -1 1 542.617 6.352 40 30 KKEBMM O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000097984195 554014607 /nfs/dbraw/zinc/01/46/07/554014607.db2.gz GRFDMJSLPLGYNR-IVQJCJPDSA-N -1 1 615.431 6.113 40 30 KKEBMM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000100902892 554515018 /nfs/dbraw/zinc/51/50/18/554515018.db2.gz SSSFURASUVDKCV-XMMPIXPASA-N -1 1 534.659 6.574 40 30 KKEBMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000100902892 554515021 /nfs/dbraw/zinc/51/50/21/554515021.db2.gz SSSFURASUVDKCV-XMMPIXPASA-N -1 1 534.659 6.574 40 30 KKEBMM COc1ccc2nc(N3C(=O)C(=O)C(=C([O-])c4cccs4)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000100902893 554515086 /nfs/dbraw/zinc/51/50/86/554515086.db2.gz SSSFURASUVDKCV-DEOSSOPVSA-N -1 1 534.659 6.574 40 30 KKEBMM COc1ccc2nc(N3C(=O)C([O-])=C(C(=O)c4cccs4)[C@@H]3c3cccc(OCCC(C)C)c3)sc2c1 ZINC000100902893 554515089 /nfs/dbraw/zinc/51/50/89/554515089.db2.gz SSSFURASUVDKCV-DEOSSOPVSA-N -1 1 534.659 6.574 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1ccc2oc(-c3ccc(Br)cc3)nc2c1 ZINC000100926030 554523964 /nfs/dbraw/zinc/52/39/64/554523964.db2.gz BSNYTRNKPGWXKQ-OKCVXOCRSA-N -1 1 562.261 8.067 40 30 KKEBMM COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c(Br)c(Br)c1[O-] ZINC000100936566 554530692 /nfs/dbraw/zinc/53/06/92/554530692.db2.gz CPHLKOYRUBJWDY-UHFFFAOYSA-N -1 1 554.275 6.326 40 30 KKEBMM Cc1ccc(N[C@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)c(C)c1 ZINC000101028595 554564628 /nfs/dbraw/zinc/56/46/28/554564628.db2.gz KCVDCOTVVBRRHU-IBGZPJMESA-N -1 1 611.589 6.663 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1N/N=C1/SC(=N)N=C1c1ccc(Cl)cc1 ZINC000102949551 555172406 /nfs/dbraw/zinc/17/24/06/555172406.db2.gz YULYPANJYBGXEE-YIAPCPFMSA-N -1 1 518.451 5.999 40 30 KKEBMM N=C1N=C(c2ccc(Cl)cc2)/C(=N/Nc2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)S1 ZINC000102949661 555172729 /nfs/dbraw/zinc/17/27/29/555172729.db2.gz FSNFLOSHASGQNU-FRDSIUTISA-N -1 1 504.424 5.690 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(-c4ccccc4Cl)o3)c([N+](=O)[O-])c2)c(C)c1 ZINC000102981959 555188007 /nfs/dbraw/zinc/18/80/07/555188007.db2.gz FSKLUYAWSPPJMO-JFLMPSFJSA-N -1 1 524.986 6.372 40 30 KKEBMM CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4C)cc3[N+](=O)[O-])c2C)cc1 ZINC000102981969 555188087 /nfs/dbraw/zinc/18/80/87/555188087.db2.gz FJHGHTXFSCVXQB-FDAWAROLSA-N -1 1 589.674 6.043 40 30 KKEBMM O=[N+]([O-])c1ccc(N=NCc2ccc(OC(F)F)cc2OC(F)F)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000102982653 555188719 /nfs/dbraw/zinc/18/87/19/555188719.db2.gz XNBOKYBZWNDLEQ-LUOAPIJWSA-N -1 1 562.885 5.698 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=NCc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000102983522 555189441 /nfs/dbraw/zinc/18/94/41/555189441.db2.gz HZBMCXMOOUICJE-WPWMEQJKSA-N -1 1 544.618 5.756 40 30 KKEBMM Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc(I)cc(I)c3[O-])S2)c(C)c1 ZINC000105562921 571407528 /nfs/dbraw/zinc/40/75/28/571407528.db2.gz PHHFLZLFLBPHLD-CHHVJCJISA-N -1 1 576.197 5.110 40 30 KKEBMM O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc3oc(-c4ccc(O)c(Br)c4)nc3c2)c1 ZINC000109502571 571429267 /nfs/dbraw/zinc/42/92/67/571429267.db2.gz CFQKJQOQEXREDC-NUGSKGIGSA-N -1 1 533.132 6.090 40 30 KKEBMM CC[C@@H](C)c1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])cc3)nc2c1 ZINC000109512772 571429366 /nfs/dbraw/zinc/42/93/66/571429366.db2.gz PHRQAMVTTOJRIK-YWYBQLPVSA-N -1 1 573.918 9.471 40 30 KKEBMM CCCCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C([O-])C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc1OC ZINC000150646616 571524981 /nfs/dbraw/zinc/52/49/81/571524981.db2.gz AWFITIJUTFEUSA-MGBGTMOVSA-N -1 1 711.862 8.361 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)[O-])n1 ZINC000408630863 572286694 /nfs/dbraw/zinc/28/66/94/572286694.db2.gz DHVITZMWMFIACN-KSEXSDGBSA-N -1 1 566.108 6.571 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc(Br)ccc2OCc2ccccc2C#N)C(=O)[O-])n1 ZINC000408631208 572287117 /nfs/dbraw/zinc/28/71/17/572287117.db2.gz GELXHEZCZDZMGU-KSEXSDGBSA-N -1 1 597.878 6.565 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccccc4C#N)cc3)C(=O)[O-])n2)c1 ZINC000408632226 572288590 /nfs/dbraw/zinc/28/85/90/572288590.db2.gz IBNHUZFSIALWMC-MYKKPKGFSA-N -1 1 514.563 5.157 40 30 KKEBMM N#Cc1ccccc1COc1ccc(Br)cc1C=C(Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)[O-] ZINC000408632329 572288758 /nfs/dbraw/zinc/28/87/58/572288758.db2.gz DKPZHNLXWRVLBW-UUYOSTAYSA-N -1 1 567.852 6.556 40 30 KKEBMM C#CCOC(=O)c1cc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)ccc1Cl ZINC000108423110 1069717277 /nfs/dbraw/zinc/71/72/77/1069717277.db2.gz QWZOBBVZTIUBHX-UHFFFAOYSA-N -1 1 619.077 6.970 40 30 KKEBMM CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c([O-])c(Br)c3Br)S2)cc1 ZINC000408952541 1070312566 /nfs/dbraw/zinc/31/25/66/1070312566.db2.gz LVAXDFAGVCBIRL-NTEUORMPSA-N -1 1 528.222 5.216 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=C3SC(=Nc4ccccc4)N(C4CCCCC4)C3=O)cc2Br)n1 ZINC000409100812 1070533861 /nfs/dbraw/zinc/53/38/61/1070533861.db2.gz VFCGUNWITKHIAU-GYXSMKFUSA-N -1 1 571.522 6.934 40 30 KKEBMM C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408877697 1070806588 /nfs/dbraw/zinc/80/65/88/1070806588.db2.gz XVKYXJXPPWKSQB-ACMSDBCWSA-N -1 1 644.316 6.784 40 30 KKEBMM C[C@H](c1ccccc1)N1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408906728 1070894331 /nfs/dbraw/zinc/89/43/31/1070894331.db2.gz JYOWKGDYMAMEEK-RLFOYFQOSA-N -1 1 652.295 6.967 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc4ccccc4c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903437 1070903419 /nfs/dbraw/zinc/90/34/19/1070903419.db2.gz XVOMVBIMWBKOEV-FYJGNVAPSA-N -1 1 507.011 5.284 40 30 KKEBMM C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000408693887 1071390179 /nfs/dbraw/zinc/39/01/79/1071390179.db2.gz APJDICUMWBRNNB-UHFFFAOYSA-N -1 1 510.921 5.977 40 30 KKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)ccc1OC ZINC000408705701 1071433690 /nfs/dbraw/zinc/43/36/90/1071433690.db2.gz LSJVRDILNWEMRJ-UHFFFAOYSA-N -1 1 501.402 5.239 40 30 KKEBMM COc1ccc(Nc2nc([N-]N=Cc3ccc(-c4cc(Cl)c([N+](=O)[O-])cc4OC)o3)nc(NCc3ccco3)n2)cc1 ZINC000408973181 1071448527 /nfs/dbraw/zinc/44/85/27/1071448527.db2.gz JLQDFFZONDVFMO-FJEPWZHXSA-N -1 1 590.984 5.527 40 30 KKEBMM CCOC(=O)c1ccc(-c2ccc(C=N[N-]c3nc(Nc4cc(Cl)c(C)cc4Br)nc(N4CCOCC4)n3)o2)cc1 ZINC000408979196 1071545938 /nfs/dbraw/zinc/54/59/38/1071545938.db2.gz PWLKSRVIHDNJSV-ACXHZZMFSA-N -1 1 640.926 5.481 40 30 KKEBMM Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@@H]1C=CC=C[C@@H]1OS(=O)(=O)c1ccccc1 ZINC000408736904 1071554380 /nfs/dbraw/zinc/55/43/80/1071554380.db2.gz CLYWVOZQHPKRBI-IZLXSDGUSA-N -1 1 594.693 5.734 40 30 KKEBMM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)c(Br)cc1OCc1ccccc1C#N ZINC000408734172 1071568375 /nfs/dbraw/zinc/56/83/75/1071568375.db2.gz FCXJGOAUWOYUBF-UHFFFAOYSA-N -1 1 522.424 6.164 40 30 KKEBMM Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2cc(I)cc(I)c2[O-])S1 ZINC000408738707 1071608358 /nfs/dbraw/zinc/60/83/58/1071608358.db2.gz MXOQDGDXXPGORH-NSIKDUERSA-N -1 1 596.615 5.455 40 30 KKEBMM O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc(Cl)cc(I)c1[O-] ZINC000408744252 1071616570 /nfs/dbraw/zinc/61/65/70/1071616570.db2.gz ZFUZLPODZNTHDA-ACAGNQJTSA-N -1 1 535.588 5.304 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc(C(C)C)c(OC)cc2C)c(Br)c(Br)c1[O-] ZINC000409302675 1072064066 /nfs/dbraw/zinc/06/40/66/1072064066.db2.gz DUJUPBLINMPZKW-UHFFFAOYSA-N -1 1 615.322 6.625 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Br)ccc3o2)c(Br)c(Cl)c1[O-] ZINC000409300476 1072091037 /nfs/dbraw/zinc/09/10/37/1072091037.db2.gz ZDKSHLYZDLAIPT-UHFFFAOYSA-N -1 1 603.654 6.585 40 30 KKEBMM COc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cccc(C(F)(F)F)c2)c(Br)c(Cl)c1[O-] ZINC000409299522 1072100844 /nfs/dbraw/zinc/10/08/44/1072100844.db2.gz SWLMPISPAILIOQ-UHFFFAOYSA-N -1 1 552.734 6.095 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3cc(Cl)ccc3o2)c(Br)c(Cl)c1[O-] ZINC000409297438 1072135107 /nfs/dbraw/zinc/13/51/07/1072135107.db2.gz KPBBRFLLAKNCMH-UHFFFAOYSA-N -1 1 573.230 6.866 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=C3S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)cc2Br)n1 ZINC000409098302 1072333591 /nfs/dbraw/zinc/33/35/91/1072333591.db2.gz PTDJZILDDLVTTE-LZUYTXISSA-N -1 1 593.528 6.670 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C(=O)Nc3cccnc3)CCCC4)cc2Br)n1 ZINC000409105535 1072348945 /nfs/dbraw/zinc/34/89/45/1072348945.db2.gz IJAMDGSXLTURKO-KKMKTNMSSA-N -1 1 570.494 6.336 40 30 KKEBMM O=C([O-])c1ccc(COc2c(I)cc(C=NNc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2I)cc1 ZINC000409102936 1072363772 /nfs/dbraw/zinc/36/37/72/1072363772.db2.gz WULNSWAXHFUKQW-ORBVJSQLSA-N -1 1 711.172 6.546 40 30 KKEBMM O=[N+]([O-])c1ccc(-n2c(-c3ccccc3)cc(/C=N\[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])c2-c2ccccc2)cc1 ZINC000409337143 1072405340 /nfs/dbraw/zinc/40/53/40/1072405340.db2.gz YBAXUHYQDPKRJG-COEJQBHMSA-N -1 1 567.583 5.940 40 30 KKEBMM C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000409343347 1072441243 /nfs/dbraw/zinc/44/12/43/1072441243.db2.gz GKSVYJODODHKGY-DHZHZOJOSA-N -1 1 528.359 5.435 40 30 KKEBMM CCOc1cc(/C=N/c2oc(-c3ccco3)c(-c3ccco3)c2C#N)cc(I)c1[O-] ZINC000409369569 1072658602 /nfs/dbraw/zinc/65/86/02/1072658602.db2.gz DCGQWVODCIIIGU-BRJLIKDPSA-N -1 1 514.275 6.131 40 30 KKEBMM CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Br)c(Br)c1[O-] ZINC000409173631 1072726723 /nfs/dbraw/zinc/72/67/23/1072726723.db2.gz MZPSPAOCDOEULH-OVCLIPMQSA-N -1 1 538.217 5.424 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(Cl)cc(I)c2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409246034 1073080142 /nfs/dbraw/zinc/08/01/42/1073080142.db2.gz CXXGSKJVRXXSHI-QZUMTDLQSA-N -1 1 502.736 5.413 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(OC)c([O-])c(Br)c2Br)S/C1=N/c1ccc(F)cc1 ZINC000409240546 1073106848 /nfs/dbraw/zinc/10/68/48/1073106848.db2.gz QKEDTRCVQVDZOB-YOXWRZEXSA-N -1 1 530.213 5.689 40 30 KKEBMM CCOc1cc(/C=N/n2c(=O)c3cc(Br)ccc3nc2[C@@H](C)CC)c(Br)c(Cl)c1[O-] ZINC001531332180 1073114965 /nfs/dbraw/zinc/11/49/65/1073114965.db2.gz LYGBVTYVIRDWEJ-DLDHGHKKSA-N -1 1 557.670 6.075 40 30 KKEBMM CCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N/c1ccc(F)cc1 ZINC000409238839 1073117417 /nfs/dbraw/zinc/11/74/17/1073117417.db2.gz NZIBAMNQPSRMDN-QZUMTDLQSA-N -1 1 594.187 5.364 40 30 KKEBMM O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000003175474 552299847 /nfs/dbraw/zinc/29/98/47/552299847.db2.gz GZKVYXPAIDEELP-JVCXMKTPSA-N -1 1 581.879 5.748 40 30 KKEBMM CCOc1ccc(C=NNc2cc(C)nc(-c3cc(Br)cc(Br)c3[O-])n2)c(O)c1 ZINC000006600690 552602690 /nfs/dbraw/zinc/60/26/90/552602690.db2.gz UNVHUQKDTYPTPX-AUEPDCJTSA-N -1 1 522.197 5.233 40 30 KKEBMM CCn1c2ccccc2c2cc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3[N+](=O)[O-])ccc21 ZINC000012548500 553392264 /nfs/dbraw/zinc/39/22/64/553392264.db2.gz PPRVRDZWBXKHDM-MTDXEUNCSA-N -1 1 513.579 5.969 40 30 KKEBMM CC(CCc1ccc2c(c1)OCO2)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000012563846 553396003 /nfs/dbraw/zinc/39/60/03/553396003.db2.gz UNNWVNZYNHSRFS-MFKUBSTISA-N -1 1 516.963 5.198 40 30 KKEBMM Cc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3cccc(Br)c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000012587285 553399850 /nfs/dbraw/zinc/39/98/50/553399850.db2.gz UULBRMIAHSLOCB-YDZHTSKRSA-N -1 1 503.378 5.221 40 30 KKEBMM O=S(=O)([N-]c1cccc(Cl)c1)c1cccc(/N=C2/C=C(c3ccccc3)[C@@](O)(c3ccccc3)C2)c1 ZINC000015906080 553540344 /nfs/dbraw/zinc/54/03/44/553540344.db2.gz XVJVHFTULSJNKR-MDQFCBSCSA-N -1 1 515.034 6.588 40 30 KKEBMM O=S(=O)([N-]c1cccc(Cl)c1)c1cccc(/N=C2/C=C(c3ccccc3)[C@](O)(c3ccccc3)C2)c1 ZINC000015906079 553540381 /nfs/dbraw/zinc/54/03/81/553540381.db2.gz XVJVHFTULSJNKR-VRZRMRDFSA-N -1 1 515.034 6.588 40 30 KKEBMM [O-]c1c(Br)cc(Cc2ccccc2)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000016480920 553566048 /nfs/dbraw/zinc/56/60/48/553566048.db2.gz OHTOXANWVWEFEN-OKCVXOCRSA-N -1 1 519.361 6.352 40 30 KKEBMM [O-]C(c1ccc(Oc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1)(C(F)(F)F)C(F)(F)F ZINC000095742828 553712357 /nfs/dbraw/zinc/71/23/57/553712357.db2.gz PRBPSTYDUVSNOK-UHFFFAOYSA-N -1 1 502.251 6.103 40 30 KKEBMM O=C1/C(=C/c2ccc([O-])c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1 ZINC000029051656 553844245 /nfs/dbraw/zinc/84/42/45/553844245.db2.gz KNMFTTWVELIVCC-CLVAPQHMSA-N -1 1 555.266 6.175 40 30 in-vitro KKEBMM O=[N+]([O-])c1ccc(N=NC(c2ccccc2)c2ccncc2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000034828569 554011879 /nfs/dbraw/zinc/01/18/79/554011879.db2.gz SHSBLBOUYCCBFR-COOPMVRXSA-N -1 1 507.959 5.309 40 30 KKEBMM Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Br)cc(I)c3[O-])S2)c1 ZINC000100111077 554221796 /nfs/dbraw/zinc/22/17/96/554221796.db2.gz DVCSOXBLTHDZOS-VIZOYTHASA-N -1 1 529.197 5.268 40 30 KKEBMM COc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c(Br)c(Br)c1[O-] ZINC000100322826 554306897 /nfs/dbraw/zinc/30/68/97/554306897.db2.gz REVFAVMOCIBSCG-FUULRLSLSA-N -1 1 552.288 6.472 40 30 KKEBMM Cc1cc(NN=Cc2cc(Br)ccc2O)nc(-c2cc(Br)cc(Br)c2[O-])n1 ZINC000100506617 554407802 /nfs/dbraw/zinc/40/78/02/554407802.db2.gz GUJRGRYFBXZYBW-GZIVZEMBSA-N -1 1 557.040 5.597 40 30 KKEBMM CCn1c2cc(Br)c(Br)cc2nc1/N=C/c1c([O-])ccc2cc([N+](=O)[O-])ccc21 ZINC000100941751 554532762 /nfs/dbraw/zinc/53/27/62/554532762.db2.gz KCXBAVBXZMXYIU-AUEPDCJTSA-N -1 1 518.165 6.099 40 30 KKEBMM Cc1ccc(N[C@@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1C ZINC000101028590 554564580 /nfs/dbraw/zinc/56/45/80/554564580.db2.gz AGNQHHQWWPXYCZ-LJQANCHMSA-N -1 1 611.589 6.663 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cccnc2)cc1F ZINC000102625871 554987918 /nfs/dbraw/zinc/98/79/18/554987918.db2.gz GBUDZVZFBRXHDA-VWLOTQADSA-N -1 1 584.654 6.309 40 30 KKEBMM CCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102722204 555020309 /nfs/dbraw/zinc/02/03/09/555020309.db2.gz MKUNYHIAHIKVBM-DYIKCSJPSA-N -1 1 528.649 6.486 40 30 KKEBMM CCCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2Cl)c(OCCC)c1 ZINC000102982752 555188853 /nfs/dbraw/zinc/18/88/53/555188853.db2.gz MZRLPLRQKHVTGB-WPWMEQJKSA-N -1 1 547.033 6.073 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1[N-][NH+]=Cc1sc(N2CCOCC2)nc1-c1ccccc1 ZINC000102983592 555189368 /nfs/dbraw/zinc/18/93/68/555189368.db2.gz QKTSCFOAGNAPQV-OGLMXYFKSA-N -1 1 599.094 5.455 40 30 KKEBMM CC(=O)c1ccc(NC(=O)CSc2nnc(NN=Cc3ccccc3OCc3ccccc3Cl)[n-]2)cc1 ZINC000103567293 555450446 /nfs/dbraw/zinc/45/04/46/555450446.db2.gz GBEAOVAANUJWDA-CCVNUDIWSA-N -1 1 535.029 5.417 40 30 KKEBMM O=[P@]([O-])(O)CCCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103624470 555457264 /nfs/dbraw/zinc/45/72/64/555457264.db2.gz BUBQNXNENZFVMX-UHFFFAOYSA-N -1 1 554.324 7.804 40 30 KKEBMM C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103853139 571365755 /nfs/dbraw/zinc/36/57/55/571365755.db2.gz YVZKJJWOHODYBQ-PXLXIMEGSA-N -1 1 560.603 5.061 40 30 KKEBMM Cc1cc(Br)c([O-])c(/C(=N/[C@H](C)C/N=C(/c2ccccc2)c2cc(C)cc(Br)c2O)c2ccccc2)c1 ZINC000104229998 571377525 /nfs/dbraw/zinc/37/75/25/571377525.db2.gz ZVXCMQYQSQXILU-HEDPAXEZSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1cc(Br)c(O)c(/C(=N/[C@H](C)C/N=C(/c2ccccc2)c2cc(C)cc(Br)c2[O-])c2ccccc2)c1 ZINC000104229998 571377527 /nfs/dbraw/zinc/37/75/27/571377527.db2.gz ZVXCMQYQSQXILU-HEDPAXEZSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1ccc(Cl)cc1/N=C1\NC(=O)/C(=C/c2cc(I)cc(I)c2[O-])S1 ZINC000105081092 571391201 /nfs/dbraw/zinc/39/12/01/571391201.db2.gz FUZOOKZPTFQOJH-RZNTYIFUSA-N -1 1 596.615 5.455 40 30 KKEBMM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4[O-])c3)nc2c1 ZINC000109546501 571429407 /nfs/dbraw/zinc/42/94/07/571429407.db2.gz XPWQRUHOKFQZSW-ZJBNTKRCSA-N -1 1 573.918 9.471 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cccc(Br)c2)cc1OC ZINC000150540074 571520644 /nfs/dbraw/zinc/52/06/44/571520644.db2.gz DJLNLXLYWJWGCZ-MHZLTWQESA-N -1 1 674.598 7.546 40 30 KKEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(-c3cc(Cl)ccc3OC)n[nH]2)C(=O)[O-])cc1Br ZINC000408630906 572286715 /nfs/dbraw/zinc/28/67/15/572286715.db2.gz DQPQNWJXKAEVIA-MFOYZWKCSA-N -1 1 601.704 6.441 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)[O-])n1 ZINC000408633065 572289735 /nfs/dbraw/zinc/28/97/35/572289735.db2.gz VPOCEGFKQYBPHQ-ROTLSHHCSA-N -1 1 542.020 6.226 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OCc4ccccc4C#N)c(OC)c3)C(=O)[O-])n2)c1 ZINC000408634183 572291086 /nfs/dbraw/zinc/29/10/86/572291086.db2.gz RUKYRFZRBGAKOY-GATIEOLUSA-N -1 1 544.589 5.166 40 30 KKEBMM CCOc1cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])ccc1OCc1ccccc1C#N ZINC000408634660 572291681 /nfs/dbraw/zinc/29/16/81/572291681.db2.gz WFKAXIZBNIRXEG-ZRGSRPPYSA-N -1 1 558.616 5.556 40 30 KKEBMM C=CCc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])cc(OCC)c1OCc1ccccc1Cl ZINC000408634754 572291801 /nfs/dbraw/zinc/29/18/01/572291801.db2.gz TYOFMVPTYYEZBJ-PCLIKHOPSA-N -1 1 582.509 7.703 40 30 KKEBMM C#CCOC(=O)c1cccc(-c2ccc(C(c3c(C)[n-]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)c1 ZINC000108423114 1069717672 /nfs/dbraw/zinc/71/76/72/1069717672.db2.gz RVNQQAWEWOYCDX-UHFFFAOYSA-N -1 1 584.632 6.316 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc4ccccc4c3)c(I)c2)C(=O)[N-]C1=S ZINC000408901959 1069752717 /nfs/dbraw/zinc/75/27/17/1069752717.db2.gz CYIQVLQWVWVQOY-YBFXNURJSA-N -1 1 633.305 5.599 40 30 KKEBMM CCOc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccccc2)CCCCCC3)cc(Br)c1[O-] ZINC000408971873 1069765004 /nfs/dbraw/zinc/76/50/04/1069765004.db2.gz REJLHJSDPFSKLE-LQKURTRISA-N -1 1 527.484 7.277 40 30 KKEBMM CCCN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408906351 1070179801 /nfs/dbraw/zinc/17/98/01/1070179801.db2.gz INQRBEIKQFYZCL-HDKKRFQTSA-N -1 1 590.224 5.615 40 30 KKEBMM C[C@@H](c1ccccc1)N1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408906726 1070180456 /nfs/dbraw/zinc/18/04/56/1070180456.db2.gz JYOWKGDYMAMEEK-HGQRRRAOSA-N -1 1 652.295 6.967 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)cc3Cl)c(I)c2)C(=O)[N-]C1=S ZINC000408902574 1070184240 /nfs/dbraw/zinc/18/42/40/1070184240.db2.gz KGWLANRYDTXMPN-MKMNVTDBSA-N -1 1 652.135 5.752 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=C3S/C(=N/Cc4ccccc4)N(Cc4ccccc4)C3=O)o2)n1 ZINC000409107386 1070541629 /nfs/dbraw/zinc/54/16/29/1070541629.db2.gz RLHAFDWRXXQQGF-GENGHUQRSA-N -1 1 514.632 5.908 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Br)c1[O-] ZINC000409293157 1070747257 /nfs/dbraw/zinc/74/72/57/1070747257.db2.gz JJFCOSXTCHVFDI-UHFFFAOYSA-N -1 1 602.121 5.968 40 30 KKEBMM C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408877701 1070807114 /nfs/dbraw/zinc/80/71/14/1070807114.db2.gz XVKYXJXPPWKSQB-SFOQEEFQSA-N -1 1 644.316 6.784 40 30 KKEBMM CCOc1cc(/C=N/c2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc(I)c1[O-] ZINC000409347097 1070863624 /nfs/dbraw/zinc/86/36/24/1070863624.db2.gz OMMQUONYCRGQNR-WCMJOSRZSA-N -1 1 562.407 7.562 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3Cl)c(OCC)c2)C(=O)[N-]C1=S ZINC000408903204 1070905521 /nfs/dbraw/zinc/90/55/21/1070905521.db2.gz VOTKLGYABRWQKQ-LZYBPNLTSA-N -1 1 525.841 5.437 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C(=O)[N-]C1=S ZINC000408903087 1070906854 /nfs/dbraw/zinc/90/68/54/1070906854.db2.gz OZZWDXNACIFRSW-VGOFMYFVSA-N -1 1 511.814 5.047 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C\c3cc(I)cc(I)c3[O-])C(=O)N2c2ccc(C)cc2)cc1 ZINC000408726833 1071510910 /nfs/dbraw/zinc/51/09/10/1071510910.db2.gz VSVVCNYBDQOSTB-UILYKIRISA-N -1 1 652.295 7.027 40 30 KKEBMM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)c(Br)cc1OCc1ccccc1C#N ZINC000408989705 1071594787 /nfs/dbraw/zinc/59/47/87/1071594787.db2.gz LMFRCRRNVODJQR-UHFFFAOYSA-N -1 1 550.478 6.945 40 30 KKEBMM Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(I)c3[O-])S2)cc1Cl ZINC000408739446 1071603922 /nfs/dbraw/zinc/60/39/22/1071603922.db2.gz WGETZHYSYQEQQG-RZNTYIFUSA-N -1 1 549.615 5.613 40 30 KKEBMM [O-]c1c(I)cc(I)cc1/C=N/c1ccc(-c2ccc(/N=C/c3cc(I)cc(I)c3O)cc2)cc1 ZINC000409018226 1071733118 /nfs/dbraw/zinc/73/31/18/1071733118.db2.gz ROJOFLWQVCERDF-GCFMLEDASA-N -1 1 896.042 8.684 40 30 KKEBMM COCCCN1C2=C(C(=O)CC(C)(C)C2)C(c2cc(Br)cc(Br)c2[O-])C2=C1CC(C)(C)CC2=O ZINC000409042840 1071863861 /nfs/dbraw/zinc/86/38/61/1071863861.db2.gz CYRWTDALMSWBJD-UHFFFAOYSA-N -1 1 595.372 6.639 40 30 KKEBMM CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)cc(Br)c1[O-] ZINC000408788002 1071900120 /nfs/dbraw/zinc/90/01/20/1071900120.db2.gz BYLYKXQBZAZBBB-UHFFFAOYSA-N -1 1 523.265 5.890 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3ccc([O-])c(Br)c3)C(=O)N2c2ccc(C)c(Cl)c2)cc1Cl ZINC000409086650 1072162168 /nfs/dbraw/zinc/16/21/68/1072162168.db2.gz AFNAFHYXJOOBSV-QDVJMUDCSA-N -1 1 548.289 7.887 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2oc(C=Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)cc2Br)n1 ZINC000409087613 1072307579 /nfs/dbraw/zinc/30/75/79/1072307579.db2.gz JDNMLWMKTZUVRI-LGXUHMPSSA-N -1 1 531.501 6.832 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@@H](C(C)(C)C)C4)o2)n1 ZINC000409099204 1072326388 /nfs/dbraw/zinc/32/63/88/1072326388.db2.gz PQVHQUKVOASQHP-UBGHKXEESA-N -1 1 581.163 8.104 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)o2)n1 ZINC000409099210 1072326340 /nfs/dbraw/zinc/32/63/40/1072326340.db2.gz PQVHQUKVOASQHP-VLCQYKRPSA-N -1 1 581.163 8.104 40 30 KKEBMM CCOc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409105648 1072348073 /nfs/dbraw/zinc/34/80/73/1072348073.db2.gz JBXWITBBCNMILN-XKJRVUDJSA-N -1 1 537.878 6.389 40 30 KKEBMM COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409109137 1072400999 /nfs/dbraw/zinc/40/09/99/1072400999.db2.gz YHTQULXMAADRKV-IPBVOBEMSA-N -1 1 523.851 5.999 40 30 KKEBMM Cc1ccc(NC(=O)c2c(N=Cc3cc(Br)c(Sc4nc(C)cc(=O)[n-]4)o3)sc3c2CCCC3)cc1 ZINC000409120370 1072430030 /nfs/dbraw/zinc/43/00/30/1072430030.db2.gz VGZGYHHVPZPASR-XODNFHPESA-N -1 1 583.533 7.249 40 30 KKEBMM Cc1c2c(c(C)c(C)c1S(=O)(=O)NN/C=N/CCC[C@@H](C(=O)[O-])N(C)C(=O)OCC1c3ccccc3-c3ccccc31)OC(C)(C)C2 ZINC000521825354 1072919782 /nfs/dbraw/zinc/91/97/82/1072919782.db2.gz AXPMRTFXKPJFIB-PMERELPUSA-N -1 1 662.809 5.251 40 30 KKEBMM CCOc1cc(/C=N\n2c(=O)c3cc(Br)ccc3nc2C(C)(C)C)c(Br)c(Br)c1[O-] ZINC001531149779 1072945067 /nfs/dbraw/zinc/94/50/67/1072945067.db2.gz JJFCOSXTCHVFDI-MRUKODCESA-N -1 1 602.121 5.968 40 30 KKEBMM CCN1C(=O)/C(=C/c2cc(Br)cc(I)c2[O-])S/C1=N/c1ccc(OC)cc1 ZINC000409247545 1073153328 /nfs/dbraw/zinc/15/33/28/1073153328.db2.gz DDZIFWHQLYEWQO-YSHZOFOISA-N -1 1 559.223 5.392 40 30 KKEBMM O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1 ZINC000006250876 552575471 /nfs/dbraw/zinc/57/54/71/552575471.db2.gz POOAMAVLIMZVQF-IVQJCJPDSA-N -1 1 570.980 5.957 40 30 KKEBMM CCCOc1ccc(C=NNc2cc(C)nc(-c3cc(Br)cc(Br)c3[O-])n2)c(O)c1 ZINC000006500668 552595971 /nfs/dbraw/zinc/59/59/71/552595971.db2.gz IVWNQLQQESAXAU-BHGWPJFGSA-N -1 1 536.224 5.623 40 30 KKEBMM O=C(C1=C([O-])C(=O)N(c2ccccn2)[C@@H]1c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000017778551 553599562 /nfs/dbraw/zinc/59/95/62/553599562.db2.gz RQCUGGMYZIGRHU-LJQANCHMSA-N -1 1 514.173 5.390 40 30 KKEBMM N=C1N=C(c2cc(F)ccc2F)/C(=N/Nc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2Cl)S1 ZINC000097982633 554004261 /nfs/dbraw/zinc/00/42/61/554004261.db2.gz DIVCQEAKBRIKBF-HOCYOHQBSA-N -1 1 540.404 5.969 40 30 KKEBMM CCc1ccc(/N=C2\S/C(=C\c3ccc([O-])c(Br)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000059104185 554379513 /nfs/dbraw/zinc/37/95/13/554379513.db2.gz RBELHNKSMMEBCN-KKOPTWAASA-N -1 1 507.453 7.088 40 30 KKEBMM C=C(C)C(=O)OC(COc1ccc(C(=O)c2ccccc2)c([O-])c1)COc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000059307005 554388092 /nfs/dbraw/zinc/38/80/92/554388092.db2.gz RXULRQCENNCUGC-UHFFFAOYSA-N -1 1 552.579 5.506 40 30 KKEBMM Cc1cc2nc(-c3cc(/N=C/c4cc(I)cc(I)c4O)ccc3[O-])oc2c(C)c1 ZINC000100502818 554406345 /nfs/dbraw/zinc/40/63/45/554406345.db2.gz MUQRNZZMYBYHCP-KIBLKLHPSA-N -1 1 610.189 6.483 40 30 KKEBMM CCCCCCCCOc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101029403 554564591 /nfs/dbraw/zinc/56/45/91/554564591.db2.gz CEDHVXMBSQRJTQ-NGDRWEMDSA-N -1 1 512.650 6.785 40 30 KKEBMM Cc1ccc(N[C@]2([N-]S(=O)(=O)c3ccc(Cl)cc3)C(Cl)=C(Cl)C(=O)C(Cl)(Cl)C2(Cl)Cl)cc1C ZINC000101028588 554564671 /nfs/dbraw/zinc/56/46/71/554564671.db2.gz AGNQHHQWWPXYCZ-IBGZPJMESA-N -1 1 611.589 6.663 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc(Cl)cc2)cc1F ZINC000102454094 554933692 /nfs/dbraw/zinc/93/36/92/554933692.db2.gz ZTJSFCKCBAZFRG-SANMLTNESA-N -1 1 618.111 7.568 40 30 KKEBMM N=C1N=C(c2ccccc2)/C(=N/Nc2cccc(S(=O)(=O)[N-]c3ccc(Br)cc3)c2)S1 ZINC000102949463 555172400 /nfs/dbraw/zinc/17/24/00/555172400.db2.gz MVCVAIAMHKFLIZ-AHERCDRXSA-N -1 1 514.430 5.146 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1N/N=C1\SC(=N)N=C1c1ccc(F)cc1 ZINC000102949554 555172708 /nfs/dbraw/zinc/17/27/08/555172708.db2.gz PBBMXLASMQLENY-OWQJVXIHSA-N -1 1 501.996 5.485 40 30 KKEBMM O=S(=O)([N-]c1ccc(Cl)cc1)c1cccc(/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)c1 ZINC000102956136 555173957 /nfs/dbraw/zinc/17/39/57/555173957.db2.gz URAIWIONYGETSH-UXHLAJHPSA-N -1 1 514.010 6.139 40 30 KKEBMM Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000102982018 555188472 /nfs/dbraw/zinc/18/84/72/555188472.db2.gz XKAPXORSZOSOLZ-JFLMPSFJSA-N -1 1 539.017 5.606 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1NN=C1CCSc2ccc(F)cc21 ZINC000102983667 555189427 /nfs/dbraw/zinc/18/94/27/555189427.db2.gz AJWUCGREFUXRHE-MOHJPFBDSA-N -1 1 506.968 5.500 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1N=NC1CCSc2ccc(F)cc21 ZINC000102983667 555189431 /nfs/dbraw/zinc/18/94/31/555189431.db2.gz AJWUCGREFUXRHE-MOHJPFBDSA-N -1 1 506.968 5.500 40 30 KKEBMM Cc1cc(Br)c(O)c(/C(=N/C[C@@H](C)/N=C(/c2ccccc2)c2cc(C)cc(Br)c2[O-])c2ccccc2)c1 ZINC000104230015 571377548 /nfs/dbraw/zinc/37/75/48/571377548.db2.gz ZVXCMQYQSQXILU-ZDLHCHMTSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1cc(Br)c([O-])c(/C(=N/C[C@@H](C)/N=C(/c2ccccc2)c2cc(C)cc(Br)c2O)c2ccccc2)c1 ZINC000104230015 571377549 /nfs/dbraw/zinc/37/75/49/571377549.db2.gz ZVXCMQYQSQXILU-ZDLHCHMTSA-N -1 1 620.385 8.003 40 30 KKEBMM Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=CCc1ccc2c(c1)OCO2)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104289614 571378378 /nfs/dbraw/zinc/37/83/78/571378378.db2.gz NWOVWQPMMWSTFW-CWZQRCQQSA-N -1 1 603.573 6.486 40 30 KKEBMM Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=CCc1ccc2c(c1)OCO2)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000104289619 571378384 /nfs/dbraw/zinc/37/83/84/571378384.db2.gz NWOVWQPMMWSTFW-AJWIHZOFSA-N -1 1 603.573 6.486 40 30 KKEBMM O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2c(Br)cc(O)cc2Br)c1[O-] ZINC000106000465 571410109 /nfs/dbraw/zinc/41/01/09/571410109.db2.gz PTGNULNFJBJXIE-YSURURNPSA-N -1 1 540.595 6.526 40 30 KKEBMM COc1ccc(-n2c3nc(-c4ccc(C)cc4)[n-]c(=O)c3sc2=NC(=Nc2ccccc2)c2ccc(C)cc2)cc1 ZINC000106332448 571412028 /nfs/dbraw/zinc/41/20/28/571412028.db2.gz JKMDDDXFHFNAAZ-CLMFVDBWSA-N -1 1 557.679 6.747 40 30 KKEBMM CC[C@H](C)c1ccc2oc(-c3cccc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4[O-])c3)nc2c1 ZINC000109546442 571429413 /nfs/dbraw/zinc/42/94/13/571429413.db2.gz FJUSJEMMPNCGCX-DQKNBXDWSA-N -1 1 539.473 8.818 40 30 KKEBMM CC1(C)CC[C@]2(C(=O)N3CCOCC3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=NOC(=O)C=C6SC(=O)[N-]C6=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]2C1 ZINC000150434481 571494932 /nfs/dbraw/zinc/49/49/32/571494932.db2.gz ZZMXMKJLKOKAIO-VKSZLDIISA-N -1 1 693.951 7.413 40 30 KKEBMM COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C([O-])C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc(OC)c1OC ZINC000150578243 571521621 /nfs/dbraw/zinc/52/16/21/571521621.db2.gz FESXASOIJGTKCB-NDEPHWFRSA-N -1 1 657.745 7.240 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccccc3C#N)cc2)C(=O)[O-])n1 ZINC000408632824 572289240 /nfs/dbraw/zinc/28/92/40/572289240.db2.gz TYJIVLCYJUSLRJ-FMCGGJTJSA-N -1 1 518.982 5.802 40 30 KKEBMM C=CCOc1ccc(Br)cc1C=C(Sc1nc(-c2cc(OC)cc(OC)c2)n[nH]1)C(=O)[O-] ZINC000408634465 572291524 /nfs/dbraw/zinc/29/15/24/572291524.db2.gz UYIFIHFDQHCOLO-ODLFYWEKSA-N -1 1 518.389 5.034 40 30 KKEBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C(=O)[O-])n2)c1 ZINC000408634525 572291610 /nfs/dbraw/zinc/29/16/10/572291610.db2.gz VSQUPJIXXSFFJL-ZMFRSBBQSA-N -1 1 537.601 5.581 40 30 KKEBMM CCc1ccc(/N=C2\S/C(=C\c3cc(OC)c([O-])c(Cl)c3Br)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000408852049 1070058905 /nfs/dbraw/zinc/05/89/05/1070058905.db2.gz QTWKCAJYNAUOGT-UCQUXUAUSA-N -1 1 571.924 7.750 40 30 KKEBMM CC(C)N1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408911041 1070203354 /nfs/dbraw/zinc/20/33/54/1070203354.db2.gz YGCPGRIRTVJJRR-ZUJMPGSOSA-N -1 1 590.224 5.614 40 30 KKEBMM CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)cc(Br)c2[O-])C2=C1CCCC2=O ZINC000409032238 1070419195 /nfs/dbraw/zinc/41/91/95/1070419195.db2.gz LWCMNANVTDFDRQ-UHFFFAOYSA-N -1 1 509.238 5.741 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)C(=O)[N-]C1=S ZINC000408903340 1070904974 /nfs/dbraw/zinc/90/49/74/1070904974.db2.gz RCHOKKCTUQKTFV-OVCLIPMQSA-N -1 1 526.239 5.148 40 30 KKEBMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc(OCC)c1OCc1cccc2ccccc21 ZINC000408902661 1070910605 /nfs/dbraw/zinc/91/06/05/1070910605.db2.gz PJTCEJSNCQUJJQ-KOEQRZSOSA-N -1 1 512.631 5.359 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OCC)c2)C(=O)[N-]C1=S ZINC000408902016 1070915437 /nfs/dbraw/zinc/91/54/37/1070915437.db2.gz JWCVNIRTHZTWPV-OVCLIPMQSA-N -1 1 570.292 5.546 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(Br)cc3)cc2Br)C(=O)[N-]C1=S ZINC000408901849 1070916028 /nfs/dbraw/zinc/91/60/28/1070916028.db2.gz HWLCIWADAISEPR-LICLKQGHSA-N -1 1 580.298 5.002 40 30 KKEBMM C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3Cl)c(I)c2)C(=O)[N-]C1=S ZINC000408901692 1070917311 /nfs/dbraw/zinc/91/73/11/1070917311.db2.gz AGZDHQRIILZBSL-RIYZIHGNSA-N -1 1 617.690 5.099 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3cc(I)cc(I)c3[O-])C(=O)N2CCc2ccccc2)cc1 ZINC000408914735 1071011367 /nfs/dbraw/zinc/01/13/67/1071011367.db2.gz YSWZFNDXPANQET-FULWLJFZSA-N -1 1 666.322 6.757 40 30 KKEBMM Cc1ccc(/N=C2\S/C(=C/c3cc(I)cc(I)c3[O-])C(=O)N2CC(C)C)cc1 ZINC000408911366 1071062220 /nfs/dbraw/zinc/06/22/20/1071062220.db2.gz NBQYGFNHXOGBCD-VWDJWFLBSA-N -1 1 618.278 6.170 40 30 KKEBMM COCCCN1C(=O)/C(=C\c2cc(Br)cc(I)c2[O-])S/C1=N\c1ccccc1 ZINC000408942352 1071301154 /nfs/dbraw/zinc/30/11/54/1071301154.db2.gz XKQWJHBGWVADHF-BPRJVQAXSA-N -1 1 573.250 5.400 40 30 KKEBMM CCOc1cc(/C=N/c2ccc([C@@H]3Nc4ccc(C)cc4[C@H]4C=CC[C@@H]43)cc2)cc(Br)c1[O-] ZINC000408938535 1071330596 /nfs/dbraw/zinc/33/05/96/1071330596.db2.gz KVDFGFUEKBBFEM-NQNNIARTSA-N -1 1 503.440 7.439 40 30 KKEBMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]/N=C\c1cc(-c2ccccc2)n(-c2ccc(Cl)cc2)c1-c1ccccc1 ZINC000408731020 1071583965 /nfs/dbraw/zinc/58/39/65/1071583965.db2.gz IJZZXOKYHQWBSZ-GTWSWNCMSA-N -1 1 557.031 6.685 40 30 KKEBMM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(OC)c([O-])c(Br)c2Br)C1=O ZINC000409007792 1071702684 /nfs/dbraw/zinc/70/26/84/1071702684.db2.gz RPHDKLLBBLNZPA-GDNBJRDFSA-N -1 1 597.281 5.096 40 30 KKEBMM O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc([O-])c(I)c1 ZINC000409279969 1071775315 /nfs/dbraw/zinc/77/53/15/1071775315.db2.gz IWZFRGLEXWGUNL-UHFFFAOYSA-N -1 1 541.732 5.656 40 30 KKEBMM O=C1NC(=Nc2cc3c4c(c2)[C@H](c2ccccc2)CCN4CC[C@@H]3c2ccccc2)S/C1=C\c1cc(I)cc(I)c1[O-] ZINC000408782312 1071812113 /nfs/dbraw/zinc/81/21/13/1071812113.db2.gz GWAMDFUUMGQRNE-VHYOARMISA-N -1 1 795.484 8.371 40 30 KKEBMM COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)cc(Br)c1[O-] ZINC000409077969 1072150550 /nfs/dbraw/zinc/15/05/50/1072150550.db2.gz GVXQSOFZXONWEH-ZNIRGWDNSA-N -1 1 575.956 8.032 40 30 KKEBMM Cc1cc(=O)[n-]c(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccccc3)CC[C@@H](C(C)(C)C)C4)o2)n1 ZINC000409095774 1072238119 /nfs/dbraw/zinc/23/81/19/1072238119.db2.gz JBQODEIRIWRLAK-AASYHSMQSA-N -1 1 546.718 7.450 40 30 KKEBMM COc1cc(/C=N/c2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@@H](C(C)(C)C)C3)cc(Cl)c1[O-] ZINC000409091139 1072275120 /nfs/dbraw/zinc/27/51/20/1072275120.db2.gz PQBCPNTXYYNNHW-WGNGTQIVSA-N -1 1 531.505 7.923 40 30 KKEBMM CC(C)(C)[C@H]1CCc2c(sc(/N=C\c3ccc([O-])c(Br)c3)c2C(=O)NCc2ccco2)C1 ZINC000409088260 1072299071 /nfs/dbraw/zinc/29/90/71/1072299071.db2.gz WLXDJTMMGZLFJZ-QSRACCKGSA-N -1 1 515.473 6.641 40 30 KKEBMM CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)cc(I)c1OCc1cccc(C(=O)[O-])c1 ZINC000409108555 1072405783 /nfs/dbraw/zinc/40/57/83/1072405783.db2.gz VEOZMRWTVGYTPL-VPUKRXIYSA-N -1 1 585.320 5.827 40 30 KKEBMM C#CCOc1ccc(OC)cc1C(c1c(=O)[nH][n-]c1-c1ccc(C)cc1)c1c(=O)[nH][nH]c1-c1ccc(C)cc1 ZINC000409373665 1072624809 /nfs/dbraw/zinc/62/48/09/1072624809.db2.gz XRRFZVOGWSJGHC-UHFFFAOYSA-N -1 1 520.589 5.696 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c(Br)c(Br)c1[O-] ZINC000409402465 1072775860 /nfs/dbraw/zinc/77/58/60/1072775860.db2.gz FHPYVLBHOIPBEH-UHFFFAOYSA-N -1 1 543.215 5.575 40 30 KKEBMM CCOC(=O)c1cc(-c2ccc(C=N[N-]c3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)ccc1Cl ZINC000409197191 1072826205 /nfs/dbraw/zinc/82/62/05/1072826205.db2.gz YCLXPBPTEQDKQH-FDAWAROLSA-N -1 1 554.010 5.739 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c([O-])c(Br)c1Br ZINC001531227065 1072976280 /nfs/dbraw/zinc/97/62/80/1072976280.db2.gz NCJZHZVTYBCTFF-OPEKNORGSA-N -1 1 602.121 6.013 40 30 KKEBMM CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Cl)c1Br ZINC001531242780 1072997409 /nfs/dbraw/zinc/99/74/09/1072997409.db2.gz WRGGBORQWIRBMR-NUGSKGIGSA-N -1 1 529.616 5.124 40 30 KKEBMM CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c([O-])c(Br)c1Br ZINC001531319263 1073097569 /nfs/dbraw/zinc/09/75/69/1073097569.db2.gz MDBRWSIVIVNLPE-YSURURNPSA-N -1 1 588.094 5.623 40 30 KKEBMM COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c(Br)c(Br)c1[O-] ZINC000409237571 1073126544 /nfs/dbraw/zinc/12/65/44/1073126544.db2.gz VNPJKRXXBQADGY-NTUHNPAUSA-N -1 1 532.641 5.779 40 30 KKEBMM CCOc1cc(C=Nn2c(=O)c3ccccc3nc2-c2cc3c(cccc3OC)o2)c(Br)c(Br)c1[O-] ZINC000409274371 1073311275 /nfs/dbraw/zinc/31/12/75/1073311275.db2.gz CSCVNSRSPVKTJP-UHFFFAOYSA-N -1 1 613.262 6.330 40 30 KKEBMM N#Cc1ccccc1Cn1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])c2ccccc21 ZINC000408634753 195481497 /nfs/dbraw/zinc/48/14/97/195481497.db2.gz TYOFFPCOXRZRTB-CFRMEGHHSA-N -1 1 511.994 6.218 40 30 KKEBMM N#Cc1c([N-]C(=O)c2nc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)sc2c1CCCC2 ZINC000000869867 551553652 /nfs/dbraw/zinc/55/36/52/551553652.db2.gz CPVVHJOUZASMFN-UHFFFAOYSA-N -1 1 502.909 5.528 40 30 KKEBMM CCc1ccc2oc(-c3cc(/N=C/c4cc(Br)cc(Br)c4O)ccc3[O-])nc2c1 ZINC000003032409 552268120 /nfs/dbraw/zinc/26/81/20/552268120.db2.gz WEXUENQDAWWVFW-OPEKNORGSA-N -1 1 516.189 6.744 40 30 KKEBMM O=C1C(Cl)=C(Cl)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(Nc2ccccc2)C(Cl)(Cl)C1(Cl)Cl ZINC000003123244 552291097 /nfs/dbraw/zinc/29/10/97/552291097.db2.gz XNBWGDCUYNJWEL-KRWDZBQOSA-N -1 1 583.535 6.046 40 30 KKEBMM Cc1ccccc1NC(=O)c1c(C)nc(SCC(=O)c2ccc([O-])c(O)c2)c(C#N)c1-c1ccc(Cl)cc1 ZINC000008441550 553041214 /nfs/dbraw/zinc/04/12/14/553041214.db2.gz PFHRFPPPAMQXHX-UHFFFAOYSA-N -1 1 544.032 6.529 40 30 KKEBMM O=C(CSc1nnc(NN=Cc2cccc(Br)c2)[n-]1)N(c1ccccc1)c1ccccc1 ZINC000009695123 553300316 /nfs/dbraw/zinc/30/03/16/553300316.db2.gz YYHMJEWLMUZAMQ-MFKUBSTISA-N -1 1 507.417 5.470 40 30 KKEBMM COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)CCC(=O)[O-])[C@H]3c3ccco3)C2)cc1OC ZINC000010343832 553335190 /nfs/dbraw/zinc/33/51/90/553335190.db2.gz HHQXDVRXHLJUKE-LBEKAKSKSA-N -1 1 516.550 5.062 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccccc1Br ZINC000012562843 553395162 /nfs/dbraw/zinc/39/51/62/553395162.db2.gz NMNLDQHRSRRMHE-WSDLNYQXSA-N -1 1 509.769 5.258 40 30 KKEBMM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1N=NCc1ccc(-c2ccccc2)cc1 ZINC000012650571 553409600 /nfs/dbraw/zinc/40/96/00/553409600.db2.gz WROXESKBYMVUPL-WPWMEQJKSA-N -1 1 506.971 6.162 40 30 KKEBMM CCCC(=O)Nc1ccc(Cl)c(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2[O-])c1 ZINC000016637011 553570427 /nfs/dbraw/zinc/57/04/27/553570427.db2.gz TUFSZHFBUIDOTJ-CCVNUDIWSA-N -1 1 520.254 7.542 40 30 KKEBMM Cc1nc([N-]c2ccc(C)cc2[N+](=O)[O-])sc1C(=CCc1ccc2c(c1)OCO2)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000073293296 553652939 /nfs/dbraw/zinc/65/29/39/553652939.db2.gz NWOVWQPMMWSTFW-VZKZHWFBSA-N -1 1 603.573 6.486 40 30 KKEBMM CCCCCCCOc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(OCC)cc4)C([O-])=C3ON2c2ccccc2)cc1 ZINC000097952617 553817438 /nfs/dbraw/zinc/81/74/38/553817438.db2.gz MKUNYHIAHIKVBM-DTXPUJKBSA-N -1 1 528.649 6.486 40 30 KKEBMM COc1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCCC3)C2=O)c(Br)c(Br)c1[O-] ZINC000097972363 553966935 /nfs/dbraw/zinc/96/69/35/553966935.db2.gz GXHRZGPZEQZYCF-BZKQXQIESA-N -1 1 566.315 6.863 40 30 KKEBMM CC(CCc1ccc2c(c1)OCO2)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000034703269 553993059 /nfs/dbraw/zinc/99/30/59/553993059.db2.gz UNNWVNZYNHSRFS-MYYYXRDXSA-N -1 1 516.963 5.198 40 30 KKEBMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1N/N=C1\SC(=N)N=C1c1cc(F)ccc1F ZINC000097982635 554004251 /nfs/dbraw/zinc/00/42/51/554004251.db2.gz CUQZJPKTRDTZEM-IIKFNRRDSA-N -1 1 519.986 5.624 40 30 KKEBMM CCOc1ccc(NS(=O)(=O)c2ccc(OC)c([N-]N=C(C#N)C(=O)Nc3cccc(OC)c3)c2)cc1Br ZINC000097982654 554004281 /nfs/dbraw/zinc/00/42/81/554004281.db2.gz PXSYBFGCPARJBL-JBASAIQMSA-N -1 1 602.467 5.245 40 30 KKEBMM COC(=O)[C@]12CCC(C)(C)C[C@@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=NOC(=O)C=C5SC(=O)[N-]C5=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000059690881 554424928 /nfs/dbraw/zinc/42/49/28/554424928.db2.gz XZHZCIVKJFKTTB-PVQZJSNUSA-N -1 1 638.871 7.727 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000102625995 554987932 /nfs/dbraw/zinc/98/79/32/554987932.db2.gz WARFPYLTJYTHME-DEOSSOPVSA-N -1 1 611.120 6.480 40 30 KKEBMM O=S(=O)([N-]c1cccc(C(F)(F)F)c1)c1cccc(/N=C2/C=C(c3ccccc3)[C@](O)(c3ccccc3)C2)c1 ZINC000102943641 555170929 /nfs/dbraw/zinc/17/09/29/555170929.db2.gz BCBGXTFJRWBPNN-JXQMBKDDSA-N -1 1 548.586 6.954 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000102982352 555188311 /nfs/dbraw/zinc/18/83/11/555188311.db2.gz BUKIAZFRYGFMKK-OGLMXYFKSA-N -1 1 546.561 5.119 40 30 KKEBMM O=C([O-])c1ccccc1NS(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000102982328 555188405 /nfs/dbraw/zinc/18/84/05/555188405.db2.gz FBTPUXDFGWMEQD-UXHLAJHPSA-N -1 1 582.598 5.393 40 30 KKEBMM Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000102982667 555188728 /nfs/dbraw/zinc/18/87/28/555188728.db2.gz JXUAXOJYSARWEE-UVHMKAGCSA-N -1 1 563.398 5.782 40 30 KKEBMM CCOC(=O)c1c(C)c(C(C)N=Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])sc1NC(C)=O ZINC000102983047 555188829 /nfs/dbraw/zinc/18/88/29/555188829.db2.gz IGTKGPUITRGNTI-MZJWZYIUSA-N -1 1 594.071 5.390 40 30 KKEBMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3c(C)nn(Cc4ccc(C)cc4)c3C)c([N+](=O)[O-])c2)cc1 ZINC000102985485 555190394 /nfs/dbraw/zinc/19/03/94/555190394.db2.gz NWMZWLGUIZJSJP-LQKURTRISA-N -1 1 548.625 5.020 40 30 KKEBMM C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)ccc1OC ZINC000112250285 571436444 /nfs/dbraw/zinc/43/64/44/571436444.db2.gz CTVKUZXOWAUDAA-UHFFFAOYSA-N -1 1 524.948 6.149 40 30 KKEBMM O=C1C(Cl)=C(Cl)[C@@]([N-]S(=O)(=O)c2ccc(Cl)cc2)(Nc2ccc(Cl)cc2)C(Cl)(Cl)C1(Cl)Cl ZINC000150396530 571476622 /nfs/dbraw/zinc/47/66/22/571476622.db2.gz UZYRNWCVCXSGDD-KRWDZBQOSA-N -1 1 617.980 6.700 40 30 KKEBMM COc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1F ZINC000150599252 571522555 /nfs/dbraw/zinc/52/25/55/571522555.db2.gz NXVZHDGIVLJFKD-AREMUKBSSA-N -1 1 628.663 6.822 40 30 KKEBMM Cc1ccc(C(=O)C2=C([O-])C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)[C@H]2c2ccc(N(C)C)cc2)cc1F ZINC000150611420 571523012 /nfs/dbraw/zinc/52/30/12/571523012.db2.gz PWHMTMKOJZSINX-DEOSSOPVSA-N -1 1 629.566 7.434 40 30 KKEBMM CN(Cc1ccccc1)C(=Nc1ccccc1)SCC(=O)c1cc(I)cc(I)c1[O-] ZINC000161903068 571531162 /nfs/dbraw/zinc/53/11/62/571531162.db2.gz OIBKZOPNZDSGRR-UHFFFAOYSA-O -1 1 643.308 5.828 40 30 KKEBMM O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C\c1cc(I)cc(I)c1[O-] ZINC000163489929 571535998 /nfs/dbraw/zinc/53/59/98/571535998.db2.gz MUMQMDRGLAUOOM-XGICHPGQSA-N -1 1 617.033 5.800 40 30 KKEBMM Cc1cc(C=C(Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)[O-])c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000408632660 572289118 /nfs/dbraw/zinc/28/91/18/572289118.db2.gz GNMWENBYKPFULS-UUYOSTAYSA-N -1 1 536.082 6.562 40 30 KKEBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2ccc(OCc3ccc(C#N)cc3)cc2)C(=O)[O-])n1 ZINC000408633190 572289871 /nfs/dbraw/zinc/28/98/71/572289871.db2.gz WYRBELGWBHLTDX-FMCGGJTJSA-N -1 1 518.982 5.802 40 30 KKEBMM C=CCOc1c(Br)cc(C=C(Sc2nc(-c3cc(OC)cc(OC)c3)n[nH]2)C(=O)[O-])cc1OC ZINC000408633815 572290592 /nfs/dbraw/zinc/29/05/92/572290592.db2.gz PRQMGEIBMCSQCC-OCKHKDLRSA-N -1 1 548.415 5.043 40 30 KKEBMM