smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1c2ccccc2C(C)(C)C1C=CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000245267855 1072830736 /nfs/dbraw/zinc/83/07/36/1072830736.db2.gz MSGARHUDLMEHOG-PCSBDKELSA-N 0 2 526.018 5.758 50 30 KKEALN COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1 ZINC000254296456 1072845420 /nfs/dbraw/zinc/84/54/20/1072845420.db2.gz GBGDHPSRJMHKEF-UHFFFAOYSA-N 0 2 598.641 5.712 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)c(C)c1 ZINC000254484633 1072857246 /nfs/dbraw/zinc/85/72/46/1072857246.db2.gz VKIFYQPDHRHCME-UHFFFAOYSA-N 0 2 606.664 7.057 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2c(OC)ccc3ccccc32)c([N+](=O)[O-])c1 ZINC000254583979 1072865463 /nfs/dbraw/zinc/86/54/63/1072865463.db2.gz XSFNDSPKCQFEGE-UHFFFAOYSA-N 0 2 506.540 5.012 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2cccnc2)c([N+](=O)[O-])c1 ZINC000254659937 1072870051 /nfs/dbraw/zinc/87/00/51/1072870051.db2.gz WJHBMWBSFFYGDS-UHFFFAOYSA-N 0 2 569.603 5.098 50 30 KKEALN CCCCCCCCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1 ZINC000254742676 1072874955 /nfs/dbraw/zinc/87/49/55/1072874955.db2.gz OQBNHXSHHLEMPM-UHFFFAOYSA-N 0 2 554.669 6.590 50 30 KKEALN O=c1c2c(-c3ccccc3)csc2ncn1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000254838555 1072883789 /nfs/dbraw/zinc/88/37/89/1072883789.db2.gz PDRMJZMBFGMOPU-UHFFFAOYSA-N 0 2 505.191 5.238 50 30 KKEALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(-c3ccccc3)cc2)cc1 ZINC000254860739 1072885594 /nfs/dbraw/zinc/88/55/94/1072885594.db2.gz TVDYBERBKSMHOB-UHFFFAOYSA-N 0 2 502.552 5.517 50 30 KKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000002059613 551741471 /nfs/dbraw/zinc/74/14/71/551741471.db2.gz XFOQHMCRLULUER-VWLOTQADSA-N 0 2 566.484 7.235 50 30 KKEALN Oc1c(Br)cc(Br)c(C=Nn2c(=S)[nH]nc2-c2ccccc2)c1Br ZINC000003043857 552274659 /nfs/dbraw/zinc/27/46/59/552274659.db2.gz ZEZCBQRHYPXYGH-FBCYGCLPSA-N 0 2 533.043 5.483 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc([N+](=O)[O-])ccc4O)c3)ccc2O)c1 ZINC000003091140 552286664 /nfs/dbraw/zinc/28/66/64/552286664.db2.gz SSECRULXHDRPDE-RABJZLPGSA-N 0 2 528.477 5.417 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)[C@](O)(CC(=O)c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000005544646 552504575 /nfs/dbraw/zinc/50/45/75/552504575.db2.gz IMKRISCWILHDNH-LXANVCGNSA-N 0 2 535.596 5.922 50 30 KKEALN COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)[C@](O)(CC(=O)c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000005544646 552504576 /nfs/dbraw/zinc/50/45/76/552504576.db2.gz IMKRISCWILHDNH-LXANVCGNSA-N 0 2 535.596 5.922 50 30 KKEALN O=S(=O)(Nc1nccs1)c1ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc1 ZINC000008382557 552985904 /nfs/dbraw/zinc/98/59/04/552985904.db2.gz IZWWQKCSXNYHGT-UHFFFAOYSA-N 0 2 594.453 5.807 50 30 KKEALN Cc1cccc(NN=C2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)c1C ZINC000008398424 552999186 /nfs/dbraw/zinc/99/91/86/552999186.db2.gz NYEOGRULWNYMNX-KRUMMXJUSA-N 0 2 530.451 6.408 50 30 KKEALN Oc1c(Br)cc(Cl)cc1C=NN=c1nc2[nH]onc-2nc1Nc1cccc(Br)c1 ZINC000008427616 553020288 /nfs/dbraw/zinc/02/02/88/553020288.db2.gz AVQBUXWKFAMGRK-QPSGOUHRSA-N 0 2 539.575 5.086 50 30 KKEALN O=C(CC1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771376 553141276 /nfs/dbraw/zinc/14/12/76/553141276.db2.gz KPLWKORIVJBRLF-GLRYEDFWSA-N 0 2 509.075 6.025 50 30 KKEALN O=C(C[C@@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771376 553141278 /nfs/dbraw/zinc/14/12/78/553141278.db2.gz KPLWKORIVJBRLF-GLRYEDFWSA-N 0 2 509.075 6.025 50 30 KKEALN COc1ccc(/C=N/n2cc(-c3ccc(OC)cc3)nc2/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000008856882 553167750 /nfs/dbraw/zinc/16/77/50/553167750.db2.gz QRNCLUZFVANLPP-KOOCHTTISA-N 0 2 584.268 6.431 50 30 KKEALN COCCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N\c1ccccc1 ZINC000009311524 553239447 /nfs/dbraw/zinc/23/94/47/553239447.db2.gz ZAUFTTZVAGHPNS-NZQUJZJYSA-N 0 2 512.223 5.168 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846319 553311607 /nfs/dbraw/zinc/31/16/07/553311607.db2.gz QDCREZBVEMSTGX-FJOMVMCCSA-N 0 2 508.043 6.289 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846319 553311611 /nfs/dbraw/zinc/31/16/11/553311611.db2.gz QDCREZBVEMSTGX-FJOMVMCCSA-N 0 2 508.043 6.289 50 30 KKEALN O=C(C[C@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1 ZINC000009846437 553311805 /nfs/dbraw/zinc/31/18/05/553311805.db2.gz SFXBTMQVVMAQBO-HFJFZZAHSA-N 0 2 511.569 5.586 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1 ZINC000009846437 553311806 /nfs/dbraw/zinc/31/18/06/553311806.db2.gz SFXBTMQVVMAQBO-HFJFZZAHSA-N 0 2 511.569 5.586 50 30 KKEALN Oc1ccc(/N=C\c2cc(Br)cc(Br)c2O)cc1-c1nc2ccccc2s1 ZINC000012360461 553359182 /nfs/dbraw/zinc/35/91/82/553359182.db2.gz WIYGTLSXYFERNI-RMORIDSASA-N 0 2 504.203 6.650 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000013880235 553493865 /nfs/dbraw/zinc/49/38/65/553493865.db2.gz BWNYRVQZDFRISE-WEBDSESRSA-N 0 2 517.607 5.201 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000013880235 553493867 /nfs/dbraw/zinc/49/38/67/553493867.db2.gz BWNYRVQZDFRISE-WEBDSESRSA-N 0 2 517.607 5.201 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016805241 553582797 /nfs/dbraw/zinc/58/27/97/553582797.db2.gz ULTQXMVLTFUQKX-FQEVSTJZSA-N 0 2 518.422 6.115 50 30 KKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000095719295 553709844 /nfs/dbraw/zinc/70/98/44/553709844.db2.gz PKGCOEOQKSYTHC-SANMLTNESA-N 0 2 568.526 8.081 50 30 KKEALN O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000095719295 553709845 /nfs/dbraw/zinc/70/98/45/553709845.db2.gz PKGCOEOQKSYTHC-SANMLTNESA-N 0 2 568.526 8.081 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4O)ccc3O)nc2c1 ZINC000027500999 553826375 /nfs/dbraw/zinc/82/63/75/553826375.db2.gz YMAPSNHQLCCHEY-FJEPWZHXSA-N 0 2 513.937 7.117 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000029747398 553847028 /nfs/dbraw/zinc/84/70/28/553847028.db2.gz IUAWEQZFBRZKSQ-QFIPXVFZSA-N 0 2 586.478 6.034 50 30 KKEALN COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960237 553869298 /nfs/dbraw/zinc/86/92/98/553869298.db2.gz MEPOJPSUWVYYOU-INAHCOLMSA-N 0 2 615.630 5.712 50 30 KKEALN COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960237 553869301 /nfs/dbraw/zinc/86/93/01/553869301.db2.gz MEPOJPSUWVYYOU-INAHCOLMSA-N 0 2 615.630 5.712 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960249 553869448 /nfs/dbraw/zinc/86/94/48/553869448.db2.gz WUNIWFOHVVBAQG-FKMACVBZSA-N 0 2 563.676 5.314 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960249 553869452 /nfs/dbraw/zinc/86/94/52/553869452.db2.gz WUNIWFOHVVBAQG-FKMACVBZSA-N 0 2 563.676 5.314 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960299 553869908 /nfs/dbraw/zinc/86/99/08/553869908.db2.gz OCFCPCIYHJTTLX-IMEPGBNMSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960299 553869912 /nfs/dbraw/zinc/86/99/12/553869912.db2.gz OCFCPCIYHJTTLX-IMEPGBNMSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960310 553870189 /nfs/dbraw/zinc/87/01/89/553870189.db2.gz GCWBIVNGUCISFY-TUIIRILJSA-N 0 2 554.043 5.859 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960310 553870194 /nfs/dbraw/zinc/87/01/94/553870194.db2.gz GCWBIVNGUCISFY-TUIIRILJSA-N 0 2 554.043 5.859 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960300 553870284 /nfs/dbraw/zinc/87/02/84/553870284.db2.gz OCFCPCIYHJTTLX-PYMNRZMWSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960300 553870289 /nfs/dbraw/zinc/87/02/89/553870289.db2.gz OCFCPCIYHJTTLX-PYMNRZMWSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960315 553870293 /nfs/dbraw/zinc/87/02/93/553870293.db2.gz YPGWERSFGGKAHO-FPVUOMKESA-N 0 2 564.107 6.337 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960315 553870299 /nfs/dbraw/zinc/87/02/99/553870299.db2.gz YPGWERSFGGKAHO-FPVUOMKESA-N 0 2 564.107 6.337 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960305 553870421 /nfs/dbraw/zinc/87/04/21/553870421.db2.gz FDHCGPIIKWHRAT-CALDVZBHSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960305 553870425 /nfs/dbraw/zinc/87/04/25/553870425.db2.gz FDHCGPIIKWHRAT-CALDVZBHSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960353 553870669 /nfs/dbraw/zinc/87/06/69/553870669.db2.gz CDEBXFUXVAYEDL-UCSRTCPSSA-N 0 2 566.035 5.406 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960353 553870673 /nfs/dbraw/zinc/87/06/73/553870673.db2.gz CDEBXFUXVAYEDL-UCSRTCPSSA-N 0 2 566.035 5.406 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Br)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960368 553871063 /nfs/dbraw/zinc/87/10/63/553871063.db2.gz WTOSXGZAHCJCSM-CALDVZBHSA-N 0 2 610.530 5.837 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960368 553871064 /nfs/dbraw/zinc/87/10/64/553871064.db2.gz WTOSXGZAHCJCSM-CALDVZBHSA-N 0 2 610.530 5.837 50 30 KKEALN C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000033353262 553924126 /nfs/dbraw/zinc/92/41/26/553924126.db2.gz GHTJWWCEIGGPBB-ATVHPVEESA-N 0 2 517.752 5.711 50 30 KKEALN O=[N+]([O-])c1cccc(CN=Nc2nc(OCC(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O ZINC000033353323 553924472 /nfs/dbraw/zinc/92/44/72/553924472.db2.gz XCGGVUGKZNWEFN-MUXKCCDJSA-N 0 2 525.447 5.342 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1nc(-c2ccccc2)cn1/N=C/c1ccccc1 ZINC000033354547 553930263 /nfs/dbraw/zinc/93/02/63/553930263.db2.gz GUZYPJLSBZNGOB-XOLIDWHGSA-N 0 2 524.216 6.414 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000097970963 553959752 /nfs/dbraw/zinc/95/97/52/553959752.db2.gz ZTJNHBCMYAKPGX-QYJJAPCQSA-N 0 2 567.379 5.491 50 30 KKEALN CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000098044648 554129226 /nfs/dbraw/zinc/12/92/26/554129226.db2.gz CDXWZEWQMYAPKN-WJOKGBTCSA-N 0 2 532.640 7.055 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046459 554139477 /nfs/dbraw/zinc/13/94/77/554139477.db2.gz ZRBUZNOTBQPFLT-VWLOTQADSA-N 0 2 626.587 8.099 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000098047113 554146714 /nfs/dbraw/zinc/14/67/14/554146714.db2.gz CJBXLGJUVNFBIR-HSZRJFAPSA-N 0 2 640.493 5.738 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC ZINC000098047769 554155871 /nfs/dbraw/zinc/15/58/71/554155871.db2.gz IMHXQFBGSPJKRP-HHHXNRCGSA-N 0 2 720.623 7.260 50 30 KKEALN COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc(Br)c1O ZINC000098047838 554156624 /nfs/dbraw/zinc/15/66/24/554156624.db2.gz IQFHAXNJYHUZDO-SANMLTNESA-N 0 2 692.588 7.691 50 30 KKEALN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000100005528 554178039 /nfs/dbraw/zinc/17/80/39/554178039.db2.gz PFZCQGZWIAOGTE-BYNJWEBRSA-N 0 2 532.423 6.556 50 30 KKEALN CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)cc(Br)c4O)ccc3O)nc2c1 ZINC000100042594 554192698 /nfs/dbraw/zinc/19/26/98/554192698.db2.gz WEXUENQDAWWVFW-GATIEOLUSA-N 0 2 516.189 6.744 50 30 KKEALN CC1(C)CC(=O)C(C(c2cc(Br)c(O)c(Br)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100056001 554196503 /nfs/dbraw/zinc/19/65/03/554196503.db2.gz FRCPARPUBOWRIS-SFHVURJKSA-N 0 2 542.264 5.776 50 30 KKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000100241705 554260725 /nfs/dbraw/zinc/26/07/25/554260725.db2.gz CKOVNHQXOXCNQX-OBGMXFBLSA-N 0 2 504.380 6.030 50 30 KKEALN COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000100297676 554289156 /nfs/dbraw/zinc/28/91/56/554289156.db2.gz YLOTVTIMTLLIML-XCBPRYKJSA-N 0 2 553.352 5.188 50 30 KKEALN C=CCOc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1OC ZINC000100320603 554304765 /nfs/dbraw/zinc/30/47/65/554304765.db2.gz DLKKEVWATQDAJY-MSXFZWOLSA-N 0 2 591.502 6.157 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000100331883 554314054 /nfs/dbraw/zinc/31/40/54/554314054.db2.gz NDRIKWDYFCQXPW-AJQOZTQRSA-N 0 2 567.379 5.491 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1F ZINC000100455068 554395968 /nfs/dbraw/zinc/39/59/68/554395968.db2.gz PMYKMKWQXAZFAQ-VOCPSOEZSA-N 0 2 525.317 5.613 50 30 KKEALN O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1)c1ccc(Cl)cc1Cl ZINC000100457738 554397262 /nfs/dbraw/zinc/39/72/62/554397262.db2.gz SNYQMVWDWYVTLQ-IBBHUPRXSA-N 0 2 554.817 7.854 50 30 KKEALN COC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000101125323 554644870 /nfs/dbraw/zinc/64/48/70/554644870.db2.gz BJYWUQQZKAREHD-ZUSALWDXSA-N 0 2 519.648 5.578 50 30 KKEALN N#C[C@H](C(N)=O)[C@@H](c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O)c1ccc(Br)cc1 ZINC000102071787 554873574 /nfs/dbraw/zinc/87/35/74/554873574.db2.gz PNWGDFJSFHZKND-OEMFJLHTSA-N 0 2 570.472 5.349 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102486623 554938460 /nfs/dbraw/zinc/93/84/60/554938460.db2.gz YWEYECSHNIXHMA-AYWGPLOBSA-N 0 2 596.042 5.472 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102538558 554956526 /nfs/dbraw/zinc/95/65/26/554956526.db2.gz JRXMEKUHXKDWEB-XTZYZTJQSA-N 0 2 552.324 5.382 50 30 KKEALN CCCCCCCCOc1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000102611626 554981501 /nfs/dbraw/zinc/98/15/01/554981501.db2.gz CTAIUTINNDDEIG-UHFFFAOYSA-N 0 2 584.764 5.122 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102789053 555068486 /nfs/dbraw/zinc/06/84/86/555068486.db2.gz KFQCOHMBQRMZEO-FQEVSTJZSA-N 0 2 606.421 5.567 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000102866513 555095799 /nfs/dbraw/zinc/09/57/99/555095799.db2.gz NSMKAMPIHBGLHL-DFXXOVSGSA-N 0 2 513.634 5.940 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)[C@H](CC)Sc1nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000105558202 571407548 /nfs/dbraw/zinc/40/75/48/571407548.db2.gz LOCPQVWYSLKLHK-FQEVSTJZSA-N 0 2 565.721 5.001 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000150447238 571501302 /nfs/dbraw/zinc/50/13/02/571501302.db2.gz GQVBCVKBRZEWRI-XMMPIXPASA-N 0 2 642.067 5.338 50 30 KKEALN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C2=O ZINC000245240422 572213795 /nfs/dbraw/zinc/21/37/95/572213795.db2.gz RKWNQZAGHWKBAH-PRPHEAEJSA-N 0 2 820.933 5.089 50 30 KKEALN Cc1ccc(C2N=NC(=S)N2N=Cc2c(Br)cc(Br)c(O)c2Br)cc1 ZINC000252606292 572267818 /nfs/dbraw/zinc/26/78/18/572267818.db2.gz GQOULIAUMNUIMJ-UHFFFAOYSA-N 0 2 547.070 5.418 50 30 KKEALN CCc1ccc(N=C2S/C(=C\c3cc(Br)c(O)c(Br)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252611732 572268319 /nfs/dbraw/zinc/26/83/19/572268319.db2.gz IMKSZOXZKGNASH-ODUHAEHHSA-N 0 2 586.349 7.851 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000252616808 572268877 /nfs/dbraw/zinc/26/88/77/572268877.db2.gz KFUMNHPEVPHXPI-SANMLTNESA-N 0 2 562.717 5.022 50 30 KKEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000252616808 572268878 /nfs/dbraw/zinc/26/88/78/572268878.db2.gz KFUMNHPEVPHXPI-SANMLTNESA-N 0 2 562.717 5.022 50 30 KKEALN CC(C)(c1ccc(N=Cc2cc(Br)cc(Br)c2O)cc1)c1ccc(N=Cc2cc(Br)cc(Br)c2O)cc1 ZINC000252617746 572268955 /nfs/dbraw/zinc/26/89/55/572268955.db2.gz KZGFCBNQHCKMRJ-UHFFFAOYSA-N 0 2 750.123 9.975 50 30 KKEALN Oc1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3cc(N=Cc4cc(Br)cc(Br)c4O)ccc3[nH]2)cc1 ZINC000252623105 572269840 /nfs/dbraw/zinc/26/98/40/572269840.db2.gz OKIKXDSJDNFRPA-UHFFFAOYSA-N 0 2 748.067 9.192 50 30 KKEALN Oc1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3ccc(N=Cc4cc(Br)cc(Br)c4O)cc3[nH]2)cc1 ZINC000252623105 572269841 /nfs/dbraw/zinc/26/98/41/572269841.db2.gz OKIKXDSJDNFRPA-UHFFFAOYSA-N 0 2 748.067 9.192 50 30 KKEALN Cc1ccc2oc(-c3cc(N=Cc4cc(Br)c(O)c(Br)c4O)ccc3Cl)nc2c1 ZINC000252624132 572270098 /nfs/dbraw/zinc/27/00/98/572270098.db2.gz PHERLOYLBGDWEJ-UHFFFAOYSA-N 0 2 536.607 7.143 50 30 KKEALN COc1ccc(C(C)N=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1CSc1ncccn1 ZINC000254400993 1072853141 /nfs/dbraw/zinc/85/31/41/1072853141.db2.gz SPIUVQLAAARBOP-UHFFFAOYSA-N 0 2 594.675 5.331 50 30 KKEALN COc1ccc2cc(C(C)N=Nc3ccc(S(=O)(=O)Nc4ccccc4OC)cc3[N+](=O)[O-])ccc2c1 ZINC000254744523 1072875171 /nfs/dbraw/zinc/87/51/71/1072875171.db2.gz XLCSURKNPWIHNX-UHFFFAOYSA-N 0 2 520.567 5.402 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)Nc2ccccc2S3)c([N+](=O)[O-])c1 ZINC000254870258 1072887248 /nfs/dbraw/zinc/88/72/48/1072887248.db2.gz RQUDJYYYKRBHBS-UHFFFAOYSA-N 0 2 561.645 6.449 50 30 KKEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)s2)cc1 ZINC000000827880 551545538 /nfs/dbraw/zinc/54/55/38/551545538.db2.gz LHISBPNOHOGIMF-QFIPXVFZSA-N 0 2 520.412 5.576 50 30 KKEALN Cc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3ccccc3C)ccc1-2 ZINC000000910236 551570562 /nfs/dbraw/zinc/57/05/62/551570562.db2.gz PNWOKFNNUJWEBQ-UHFFFAOYSA-N 0 2 533.631 5.112 50 30 KKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000000997118 551594789 /nfs/dbraw/zinc/59/47/89/551594789.db2.gz IKMIJPSOTPHFBJ-LJQANCHMSA-N 0 2 530.448 5.224 50 30 KKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000000997118 551594792 /nfs/dbraw/zinc/59/47/92/551594792.db2.gz IKMIJPSOTPHFBJ-LJQANCHMSA-N 0 2 530.448 5.224 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000001738272 551691223 /nfs/dbraw/zinc/69/12/23/551691223.db2.gz SSVGULFEHGLLAO-AZWSXNEJSA-N 0 2 541.772 6.127 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000001897961 551729200 /nfs/dbraw/zinc/72/92/00/551729200.db2.gz IMLFZBSGBYTSDW-UHFFFAOYSA-N 0 2 576.744 6.579 50 30 KKEALN CC(C)(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)cc(Br)c2O)cc1 ZINC000002266048 552085400 /nfs/dbraw/zinc/08/54/00/552085400.db2.gz IYQBQAHNBXOZQL-LSHDLFTRSA-N 0 2 510.255 6.018 50 30 KKEALN COc1cccc(-c2nc3cc(/N=C/c4c(C)c(Br)c(O)c(Br)c4O)ccc3o2)c1 ZINC000003083648 552285864 /nfs/dbraw/zinc/28/58/64/552285864.db2.gz SVGNXCYXZQODCB-KIBLKLHPSA-N 0 2 532.188 6.499 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc2cc3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3nc2c1 ZINC000004119172 552438941 /nfs/dbraw/zinc/43/89/41/552438941.db2.gz AOYHQNBAFJPXRP-VVKIDXDZSA-N 0 2 555.248 8.914 50 30 KKEALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1nc2ccccc2s1 ZINC000006146306 552547973 /nfs/dbraw/zinc/54/79/73/552547973.db2.gz UIKHQYOAQVOGKW-UHFFFAOYSA-N 0 2 532.441 5.895 50 30 KKEALN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008383321 552986200 /nfs/dbraw/zinc/98/62/00/552986200.db2.gz DVNJTYILLJFMSO-QHCPKHFHSA-N 0 2 612.491 7.805 50 30 KKEALN O=C(CC1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771288 553141281 /nfs/dbraw/zinc/14/12/81/553141281.db2.gz KQHMPDNYTJGPPN-OKDWRDSESA-N 0 2 503.027 6.024 50 30 KKEALN O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771288 553141282 /nfs/dbraw/zinc/14/12/82/553141282.db2.gz KQHMPDNYTJGPPN-OKDWRDSESA-N 0 2 503.027 6.024 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1nc(-c2ccccc2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000008856876 553167794 /nfs/dbraw/zinc/16/77/94/553167794.db2.gz ORPVKYRTGIYGCZ-VBNCLUCLSA-N 0 2 593.106 7.720 50 30 KKEALN COc1ccc(-n2c(=S)n(-c3ccccc3)s/c2=N\C(=N/c2ccc(C)cc2)c2ccccc2)cc1 ZINC000008965436 553195059 /nfs/dbraw/zinc/19/50/59/553195059.db2.gz LGRAZKKLUILWPD-GEADDECUSA-N 0 2 508.672 7.055 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009110536 553210013 /nfs/dbraw/zinc/21/00/13/553210013.db2.gz XRIZGAXMNHLBEE-HXUWFJFHSA-N 0 2 502.832 6.050 50 30 KKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000009234508 553224909 /nfs/dbraw/zinc/22/49/09/553224909.db2.gz BSBGAGJEKSAPKA-OAHLLOKOSA-N 0 2 509.392 5.389 50 30 KKEALN CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009846419 553311808 /nfs/dbraw/zinc/31/18/08/553311808.db2.gz WIIIQXSHUCIJOF-MKNVGELUSA-N 0 2 510.443 5.858 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846454 553311815 /nfs/dbraw/zinc/31/18/15/553311815.db2.gz LSJJVLANECZNQW-NGNZEAJZSA-N 0 2 513.541 5.875 50 30 KKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846454 553311816 /nfs/dbraw/zinc/31/18/16/553311816.db2.gz LSJJVLANECZNQW-NGNZEAJZSA-N 0 2 513.541 5.875 50 30 KKEALN CCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(OCC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009850230 553312624 /nfs/dbraw/zinc/31/26/24/553312624.db2.gz UQTQLFZFODLLCM-DASRABTFSA-N 0 2 510.443 5.858 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850733 553312838 /nfs/dbraw/zinc/31/28/38/553312838.db2.gz RBHIOAFCWSBZAH-DQHMDIJASA-N 0 2 505.571 5.163 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850733 553312840 /nfs/dbraw/zinc/31/28/40/553312840.db2.gz RBHIOAFCWSBZAH-DQHMDIJASA-N 0 2 505.571 5.163 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl ZINC000009850873 553312956 /nfs/dbraw/zinc/31/29/56/553312956.db2.gz KXPKHSYTYWAFAF-XOFWUJAUSA-N 0 2 511.962 5.368 50 30 KKEALN O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl ZINC000009850873 553312958 /nfs/dbraw/zinc/31/29/58/553312958.db2.gz KXPKHSYTYWAFAF-XOFWUJAUSA-N 0 2 511.962 5.368 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009851226 553313026 /nfs/dbraw/zinc/31/30/26/553313026.db2.gz DRXMTMVZTBBKQW-LCOYAIQXSA-N 0 2 517.960 6.519 50 30 KKEALN O=C(C[C@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009851226 553313029 /nfs/dbraw/zinc/31/30/29/553313029.db2.gz DRXMTMVZTBBKQW-LCOYAIQXSA-N 0 2 517.960 6.519 50 30 KKEALN COc1cccc(CONC=NC(=O)[C@@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)c1 ZINC000012952905 553429014 /nfs/dbraw/zinc/42/90/14/553429014.db2.gz QOQIJQMCFZBHNM-QFIPXVFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1cccc(CON=CNC(=O)[C@@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)c1 ZINC000012952905 553429015 /nfs/dbraw/zinc/42/90/15/553429015.db2.gz QOQIJQMCFZBHNM-QFIPXVFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1cccc(CON=CNC(O)=C(c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)c1 ZINC000012952905 553429017 /nfs/dbraw/zinc/42/90/17/553429017.db2.gz QOQIJQMCFZBHNM-QFIPXVFZSA-N 0 2 528.918 5.719 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000013880255 553493873 /nfs/dbraw/zinc/49/38/73/553493873.db2.gz NNBFYFMSFUTILE-PGWWVJEZSA-N 0 2 505.615 5.818 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000013880255 553493874 /nfs/dbraw/zinc/49/38/74/553493874.db2.gz NNBFYFMSFUTILE-PGWWVJEZSA-N 0 2 505.615 5.818 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000017777847 553599617 /nfs/dbraw/zinc/59/96/17/553599617.db2.gz RKTKTMKTMXOWMG-FZWCJVCJSA-N 0 2 521.614 5.436 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000017777847 553599620 /nfs/dbraw/zinc/59/96/20/553599620.db2.gz RKTKTMKTMXOWMG-FZWCJVCJSA-N 0 2 521.614 5.436 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000018128307 553605760 /nfs/dbraw/zinc/60/57/60/553605760.db2.gz RKTKTMKTMXOWMG-PGWWVJEZSA-N 0 2 521.614 5.436 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000018128307 553605762 /nfs/dbraw/zinc/60/57/62/553605762.db2.gz RKTKTMKTMXOWMG-PGWWVJEZSA-N 0 2 521.614 5.436 50 30 KKEALN CCN1c2ccc3ccccc3c2C(C)(C)/C1=C\C(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000018156827 553606503 /nfs/dbraw/zinc/60/65/03/553606503.db2.gz MSTNATSBBIKNQT-XIEYBQDHSA-N 0 2 502.661 6.586 50 30 KKEALN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)c(O)c(Br)c1 ZINC000020265651 553630142 /nfs/dbraw/zinc/63/01/42/553630142.db2.gz DTMBABSMCKJKFF-QGZVFWFLSA-N 0 2 513.226 5.084 50 30 KKEALN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)cc1Cl ZINC000096115197 553725751 /nfs/dbraw/zinc/72/57/51/553725751.db2.gz LFIFDWZNHVLGIQ-OAQYLSRUSA-N 0 2 520.965 6.175 50 30 biogenic KKEALN Cc1cc(/N=C/c2cc(Br)cc(Br)c2O)ccc1/N=C/c1cc(Br)cc(Br)c1O ZINC000097944335 553769334 /nfs/dbraw/zinc/76/93/34/553769334.db2.gz HNFYBNMEORGUOF-AGGYBRLQSA-N 0 2 645.971 7.957 50 30 KKEALN C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000097948891 553797623 /nfs/dbraw/zinc/79/76/23/553797623.db2.gz BZIHEQIKCIYQNH-CKHZBKONSA-N 0 2 612.646 6.970 50 30 KKEALN C=CCc1ccc(OCCOc2c(Br)cc(C=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2OCC)c(OC)c1 ZINC000097959060 553860369 /nfs/dbraw/zinc/86/03/69/553860369.db2.gz GHOINWGMSFAXDJ-HZHRSRAPSA-N 0 2 655.929 7.203 50 30 KKEALN O=C(NCCCCCCCCNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959334 553862880 /nfs/dbraw/zinc/86/28/80/553862880.db2.gz XGVQCQCSKQRLRU-UHFFFAOYSA-N 0 2 760.354 8.197 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960260 553869511 /nfs/dbraw/zinc/86/95/11/553869511.db2.gz ZZUUFINNWMOKJR-LVGDFUMNSA-N 0 2 551.640 5.445 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960260 553869516 /nfs/dbraw/zinc/86/95/16/553869516.db2.gz ZZUUFINNWMOKJR-LVGDFUMNSA-N 0 2 551.640 5.445 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960256 553869533 /nfs/dbraw/zinc/86/95/33/553869533.db2.gz BDLIEDGDIIUMNC-CALDVZBHSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960256 553869538 /nfs/dbraw/zinc/86/95/38/553869538.db2.gz BDLIEDGDIIUMNC-CALDVZBHSA-N 0 2 566.079 5.728 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960259 553869622 /nfs/dbraw/zinc/86/96/22/553869622.db2.gz ZZUUFINNWMOKJR-IABYKIDSSA-N 0 2 551.640 5.445 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960259 553869624 /nfs/dbraw/zinc/86/96/24/553869624.db2.gz ZZUUFINNWMOKJR-IABYKIDSSA-N 0 2 551.640 5.445 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960297 553869900 /nfs/dbraw/zinc/86/99/00/553869900.db2.gz URLPQSUJLANKKY-FKQNOWLHSA-N 0 2 547.677 5.532 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960297 553869904 /nfs/dbraw/zinc/86/99/04/553869904.db2.gz URLPQSUJLANKKY-FKQNOWLHSA-N 0 2 547.677 5.532 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960290 553870007 /nfs/dbraw/zinc/87/00/07/553870007.db2.gz BQIIHQOUOYHBIC-DXWCKFLSSA-N 0 2 554.068 5.569 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960290 553870009 /nfs/dbraw/zinc/87/00/09/553870009.db2.gz BQIIHQOUOYHBIC-DXWCKFLSSA-N 0 2 554.068 5.569 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960327 553870207 /nfs/dbraw/zinc/87/02/07/553870207.db2.gz LAOAOCVGFVQTMR-UCSRTCPSSA-N 0 2 536.053 5.986 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960327 553870213 /nfs/dbraw/zinc/87/02/13/553870213.db2.gz LAOAOCVGFVQTMR-UCSRTCPSSA-N 0 2 536.053 5.986 50 30 KKEALN CCCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000097960321 553870277 /nfs/dbraw/zinc/87/02/77/553870277.db2.gz HHBPLOFZOFFWHP-IQDGNKONSA-N 0 2 538.453 5.636 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960371 553870984 /nfs/dbraw/zinc/87/09/84/553870984.db2.gz QOGROXYAXKSWQL-XMWFGAJLSA-N 0 2 535.597 5.172 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960371 553870988 /nfs/dbraw/zinc/87/09/88/553870988.db2.gz QOGROXYAXKSWQL-XMWFGAJLSA-N 0 2 535.597 5.172 50 30 KKEALN C=CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1I ZINC000097960516 553871954 /nfs/dbraw/zinc/87/19/54/553871954.db2.gz HCMJQZHGSQBFNS-VGOFMYFVSA-N 0 2 679.046 5.730 50 30 KKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000097960612 553873023 /nfs/dbraw/zinc/87/30/23/553873023.db2.gz VSRFLDDIRKJKTD-LPYMAVHISA-N 0 2 560.990 6.282 50 30 KKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Br)c1 ZINC000097960752 553873263 /nfs/dbraw/zinc/87/32/63/553873263.db2.gz ZRBFSKZZKUATOL-QTEAAIINSA-N 0 2 528.859 6.263 50 30 KKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Br)c1 ZINC000097960752 553873266 /nfs/dbraw/zinc/87/32/66/553873266.db2.gz ZRBFSKZZKUATOL-QTEAAIINSA-N 0 2 528.859 6.263 50 30 KKEALN O=C1[C@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)C1c3ccccc3C2c2ccccc21 ZINC000097962804 553885672 /nfs/dbraw/zinc/88/56/72/553885672.db2.gz WUZBZQYBOVCGEX-SWAOCSHASA-N 0 2 552.222 5.143 50 30 KKEALN CCN=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000097966143 553907366 /nfs/dbraw/zinc/90/73/66/553907366.db2.gz VYPHNTBTYYCSMB-HNNXBMFYSA-N 0 2 538.787 5.529 50 30 KKEALN CCCCN(CCCC)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(CCCC)CCCC)ccc1-2 ZINC000033353139 553923510 /nfs/dbraw/zinc/92/35/10/553923510.db2.gz RWIKRYQUGRVKAQ-UHFFFAOYSA-N 0 2 577.813 6.075 50 30 KKEALN C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000097984750 554018181 /nfs/dbraw/zinc/01/81/81/554018181.db2.gz VNSADZOTPRXHCB-NSOVKSMOSA-N 0 2 740.474 7.281 50 30 KKEALN COC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2s1)C(F)(F)F ZINC000097999889 554046824 /nfs/dbraw/zinc/04/68/24/554046824.db2.gz FWNHESCTZLKJBR-SFHVURJKSA-N 0 2 644.299 6.189 50 30 KKEALN CNc1nc(=NN=Cc2cc(I)cc(I)c2O)nc(Nc2cccc(C(F)(F)F)c2)[nH]1 ZINC000098000403 554050873 /nfs/dbraw/zinc/05/08/73/554050873.db2.gz NPLIYKFXMOXMTD-ZNLRHDTNSA-N 0 2 655.160 5.037 50 30 KKEALN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000098007298 554063187 /nfs/dbraw/zinc/06/31/87/554063187.db2.gz NPESRZFXLLBXHU-OAHLLOKOSA-N 0 2 516.269 6.582 50 30 KKEALN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@H]2c1ccc(Br)s1 ZINC000098044618 554129212 /nfs/dbraw/zinc/12/92/12/554129212.db2.gz MOAPDBBLNDDSFR-DEOSSOPVSA-N 0 2 538.536 7.524 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046460 554139424 /nfs/dbraw/zinc/13/94/24/554139424.db2.gz GSESHEBZKQTTCF-RUZDIDTESA-N 0 2 661.032 8.752 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046461 554139480 /nfs/dbraw/zinc/13/94/80/554139480.db2.gz GSESHEBZKQTTCF-VWLOTQADSA-N 0 2 661.032 8.752 50 30 KKEALN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1 ZINC000098046502 554139881 /nfs/dbraw/zinc/13/98/81/554139881.db2.gz RDTJIOIAHWASKN-HSZRJFAPSA-N 0 2 626.087 6.201 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccco2)cc1F ZINC000098047263 554148296 /nfs/dbraw/zinc/14/82/96/554148296.db2.gz HWVCZUMFYDRSII-XMMPIXPASA-N 0 2 573.627 6.507 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000098047389 554150156 /nfs/dbraw/zinc/15/01/56/554150156.db2.gz FYBVNYSRUDRWQU-QFIPXVFZSA-N 0 2 631.494 7.276 50 30 KKEALN COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4c(C)cc(C)cc4C)C3=O)n2)cc1 ZINC000100005922 554177979 /nfs/dbraw/zinc/17/79/79/554177979.db2.gz BUXHDBBQPMJWSH-GKPLWNPISA-N 0 2 540.605 5.871 50 30 KKEALN Oc1ccc(/N=C\c2cc(I)cc(I)c2O)cc1-c1nc2ccccc2s1 ZINC000100044776 554193203 /nfs/dbraw/zinc/19/32/03/554193203.db2.gz NCHHDYJNJXYVOF-RMORIDSASA-N 0 2 598.203 6.334 50 30 KKEALN CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000100144245 554229704 /nfs/dbraw/zinc/22/97/04/554229704.db2.gz IQFKPEXGMPXWRR-JALILWDOSA-N 0 2 538.453 5.636 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000100172616 554239090 /nfs/dbraw/zinc/23/90/90/554239090.db2.gz DGZDHNMVKALEDN-PGWWVJEZSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000100172616 554239093 /nfs/dbraw/zinc/23/90/93/554239093.db2.gz DGZDHNMVKALEDN-PGWWVJEZSA-N 0 2 537.613 5.055 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000100172614 554239121 /nfs/dbraw/zinc/23/91/21/554239121.db2.gz UYLHUSYTENYPJN-MEXAFARESA-N 0 2 549.624 5.214 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000100172614 554239124 /nfs/dbraw/zinc/23/91/24/554239124.db2.gz UYLHUSYTENYPJN-MEXAFARESA-N 0 2 549.624 5.214 50 30 KKEALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)c1 ZINC000100192456 554245180 /nfs/dbraw/zinc/24/51/80/554245180.db2.gz MJIBONLPOVQTBY-WSDLNYQXSA-N 0 2 530.378 5.183 50 30 KKEALN CCOc1cc(/C=N/c2oc(-c3ccc(OC)cc3)c(-c3ccc(OC)cc3)c2C#N)cc([N+](=O)[O-])c1O ZINC000100237559 554259151 /nfs/dbraw/zinc/25/91/51/554259151.db2.gz BPSOZSWOHBAIOG-OKCVXOCRSA-N 0 2 513.506 6.266 50 30 KKEALN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000053305765 554332778 /nfs/dbraw/zinc/33/27/78/554332778.db2.gz ROQXADAWBRXORX-NRFANRHFSA-N 0 2 529.401 6.686 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000053319278 554337279 /nfs/dbraw/zinc/33/72/79/554337279.db2.gz CYMWAFGYYDZLJK-AZWSXNEJSA-N 0 2 552.324 5.382 50 30 KKEALN Oc1c(Br)cc(CN=Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1Br ZINC000059729493 554426781 /nfs/dbraw/zinc/42/67/81/554426781.db2.gz XBGUKYZOLJITSQ-VJVWGREKSA-N 0 2 510.001 5.938 50 30 KKEALN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000100681451 554447858 /nfs/dbraw/zinc/44/78/58/554447858.db2.gz VKGDIZSETHGCGZ-HXUWFJFHSA-N 0 2 561.418 6.332 50 30 KKEALN COc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3O)nc(N(c3ccccc3)c3ccccc3)n2)cc1 ZINC000068572926 554540115 /nfs/dbraw/zinc/54/01/15/554540115.db2.gz HWVYVJRNJZPLSS-NDZAJKAJSA-N 0 2 548.563 6.153 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 ZINC000101347581 554737543 /nfs/dbraw/zinc/73/75/43/554737543.db2.gz VMGWQSCKICPTFD-MOWOTRKXSA-N 0 2 585.792 6.304 50 30 KKEALN Cc1cc(C)c(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000101390948 554754282 /nfs/dbraw/zinc/75/42/82/554754282.db2.gz CVWPELNPZDGMIA-QCWLDUFUSA-N 0 2 510.579 5.863 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000102439330 554929240 /nfs/dbraw/zinc/92/92/40/554929240.db2.gz VPGROZQTPNLIDL-UHFFFAOYSA-N 0 2 604.798 7.195 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102497045 554941063 /nfs/dbraw/zinc/94/10/63/554941063.db2.gz ONEPSVREHUGVOP-NDNCKPOYSA-N 0 2 552.324 5.382 50 30 KKEALN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102937674 555165677 /nfs/dbraw/zinc/16/56/77/555165677.db2.gz GANGEFSBEGNLFZ-QHCPKHFHSA-N 0 2 612.041 5.329 50 30 KKEALN CC(=Nc1ccc(Cl)cc1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000104274590 571378200 /nfs/dbraw/zinc/37/82/00/571378200.db2.gz RVDHJMGGHFSISX-RWPZCVJISA-N 0 2 525.486 7.927 50 30 KKEALN Cc1ccc([C@H]2c3c(N)c(C(=O)Nc4ccc(Cl)cc4C(=O)c4ccccc4)sc3NC3=C2C(=O)CCC3)o1 ZINC000106098628 571411354 /nfs/dbraw/zinc/41/13/54/571411354.db2.gz CYZCHLMESYISKW-XMMPIXPASA-N 0 2 558.059 6.933 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H]2CCCC[C@H]2/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c1O ZINC000106444905 571412633 /nfs/dbraw/zinc/41/26/33/571412633.db2.gz QGPWJWZLXCSOBQ-SRVPEEEPSA-N 0 2 524.618 6.358 50 30 KKEALN CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000108448457 571424232 /nfs/dbraw/zinc/42/42/32/571424232.db2.gz QBHFNFLBWWPGKN-NRFANRHFSA-N 0 2 560.599 6.463 50 30 biogenic KKEALN CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108448457 571424233 /nfs/dbraw/zinc/42/42/33/571424233.db2.gz QBHFNFLBWWPGKN-NRFANRHFSA-N 0 2 560.599 6.463 50 30 biogenic KKEALN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000108448459 571424286 /nfs/dbraw/zinc/42/42/86/571424286.db2.gz QBHFNFLBWWPGKN-OAQYLSRUSA-N 0 2 560.599 6.463 50 30 biogenic KKEALN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000108448459 571424287 /nfs/dbraw/zinc/42/42/87/571424287.db2.gz QBHFNFLBWWPGKN-OAQYLSRUSA-N 0 2 560.599 6.463 50 30 biogenic KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1/N=C/c1cc(Br)cc(Br)c1O ZINC000150383906 571468049 /nfs/dbraw/zinc/46/80/49/571468049.db2.gz BKTUIUCKDAAORP-ZZULHHKVSA-N 0 2 631.944 7.649 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000150432507 571494348 /nfs/dbraw/zinc/49/43/48/571494348.db2.gz VJCSTSLGBRFYMI-QFIPXVFZSA-N 0 2 627.012 5.229 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000150433283 571494495 /nfs/dbraw/zinc/49/44/95/571494495.db2.gz LAODITYOIOZXIK-QFIPXVFZSA-N 0 2 616.460 5.974 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000150433216 571494558 /nfs/dbraw/zinc/49/45/58/571494558.db2.gz RPRIMFQWZFVAEE-QFIPXVFZSA-N 0 2 616.460 5.974 50 30 KKEALN COc1ccc2ccccc2c1[C@H]1C(C(C)=O)=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n21 ZINC000150441135 571498225 /nfs/dbraw/zinc/49/82/25/571498225.db2.gz TWUVWJFPOYJLMP-PJHFUMONSA-N 0 2 694.607 6.208 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000150442524 571498961 /nfs/dbraw/zinc/49/89/61/571498961.db2.gz MNQKQHMEYBXAKP-HOGKFDNTSA-N 0 2 616.460 5.817 50 30 KKEALN Cc1c(Br)cc(C2(c3cc(Br)c(C)c(Br)c3O)OS(=O)(=O)c3ccccc32)c(O)c1Br ZINC000163787974 571543315 /nfs/dbraw/zinc/54/33/15/571543315.db2.gz UTVKWETYMZZUCP-UHFFFAOYSA-N 0 2 698.021 6.775 50 30 KKEALN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1OC ZINC000217617762 571601725 /nfs/dbraw/zinc/60/17/25/571601725.db2.gz LBRJLXKPXIYOQQ-SFHVURJKSA-N 0 2 530.529 5.284 50 30 biogenic KKEALN CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CCCCCC)c2=O)nc1-c1ccccc1 ZINC000299738133 572133499 /nfs/dbraw/zinc/13/34/99/572133499.db2.gz ASDSRPBRJIRWHH-UHFFFAOYSA-N 0 2 643.938 10.907 50 30 KKEALN N#C[C@H](C(N)=O)[C@H](c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O)c1ccc(Br)cc1 ZINC000226877076 572144379 /nfs/dbraw/zinc/14/43/79/572144379.db2.gz PNWGDFJSFHZKND-QTJGBDASSA-N 0 2 570.472 5.349 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1SC(=Nc3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000252589811 572266491 /nfs/dbraw/zinc/26/64/91/572266491.db2.gz ANHLWNDKAQKCPB-JOCHJYFZSA-N 0 2 533.675 5.969 50 30 KKEALN CCCCCCCCCCCCCCCCn1c2ccccc2nc1N=Cc1cc(Cl)cc(Cl)c1O ZINC000252679552 572281437 /nfs/dbraw/zinc/28/14/37/572281437.db2.gz OBXWBUNTESSLRU-UHFFFAOYSA-N 0 2 530.584 10.281 50 30 KKEALN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 ZINC000253406878 572286515 /nfs/dbraw/zinc/28/65/15/572286515.db2.gz JJSVMLBUBJEKGD-XMMPIXPASA-N 0 2 547.047 7.999 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(O)cc3Cl)c2)C1=O ZINC000254764550 572303509 /nfs/dbraw/zinc/30/35/09/572303509.db2.gz MBZDNWOFYBFREC-DJRZPZLQSA-N 0 2 893.184 14.115 50 30 KKEALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cc(C)n(-c3cccc(C)c3)c2C)cc1 ZINC000254557512 1072863986 /nfs/dbraw/zinc/86/39/86/1072863986.db2.gz CYUFCOZUFWTFOM-UHFFFAOYSA-N 0 2 533.610 5.566 50 30 KKEALN O=C(CC1SC(=NN=Cc2c3ccccc3[nH]c2-c2ccccc2)NC1=O)c1ccc2c(c1)CCCC2 ZINC000254590787 1072865950 /nfs/dbraw/zinc/86/59/50/1072865950.db2.gz FHXWFILCKAVLAU-HHHXNRCGSA-N 0 2 506.631 5.908 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000254749934 1072876213 /nfs/dbraw/zinc/87/62/13/1072876213.db2.gz UNSZGLILXVYAFK-UHFFFAOYSA-N 0 2 508.478 5.259 50 30 KKEALN N#C[C@H](C(N)=O)[C@@H](c1c(-c2ccccc2)[nH]n(-c2ncc(-c3ccccc3)s2)c1=O)c1ccc(Br)cc1 ZINC000000827886 551545561 /nfs/dbraw/zinc/54/55/61/551545561.db2.gz WDJJNDKORIKLCU-GMAHTHKFSA-N 0 2 570.472 5.888 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000001087302 551606659 /nfs/dbraw/zinc/60/66/59/551606659.db2.gz GZAIXMXJTDVSOM-RTWAWAEBSA-N 0 2 524.831 6.012 50 30 KKEALN CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 ZINC000001532093 551683987 /nfs/dbraw/zinc/68/39/87/551683987.db2.gz OWZREIFADZCYQD-BJLQDIEVSA-N 0 2 505.206 6.490 50 30 in-vitro KKEALN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O ZINC000001955157 551735792 /nfs/dbraw/zinc/73/57/92/551735792.db2.gz XBIOMIZYUUBOQB-KBKYJPHKSA-N 0 2 546.215 6.889 50 30 KKEALN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000002311624 552090950 /nfs/dbraw/zinc/09/09/50/552090950.db2.gz ZDZYSHLGVPSOBA-UHFFFAOYSA-N 0 2 532.647 5.021 50 30 KKEALN Cc1cccc(C)c1OS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3c(C)cccc3C)ccc1-2 ZINC000002689988 552158127 /nfs/dbraw/zinc/15/81/27/552158127.db2.gz SSIHDKHUYQUUDB-UHFFFAOYSA-N 0 2 563.653 5.663 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)[C@H](CC)Sc1nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000002746413 552173828 /nfs/dbraw/zinc/17/38/28/552173828.db2.gz IFUTTZRCAHFVHG-IBGZPJMESA-N 0 2 552.678 5.356 50 30 KKEALN COc1cc(Br)c(Br)c(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1O ZINC000002751400 552175995 /nfs/dbraw/zinc/17/59/95/552175995.db2.gz UNIZFNZVGMYOKL-YSURURNPSA-N 0 2 518.161 6.190 50 30 KKEALN Cc1ccc2sc(-c3ccc(/N=C/c4c(C)c(Br)c(O)c(Br)c4O)cc3)nc2c1 ZINC000003090325 552286725 /nfs/dbraw/zinc/28/67/25/552286725.db2.gz CFWIPDHCGKJICO-KIBLKLHPSA-N 0 2 532.257 7.267 50 30 KKEALN Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)cc(Br)c4O)ccc3O)nc21 ZINC000003114211 552290084 /nfs/dbraw/zinc/29/00/84/552290084.db2.gz ZNFAKUTVWCHSSW-YSURURNPSA-N 0 2 502.162 6.490 50 30 KKEALN Cc1ccc2nc(-c3cc(/N=C/c4ccc(OC(=O)c5ccc(Br)cc5)cc4)ccc3O)oc2c1 ZINC000003116379 552290356 /nfs/dbraw/zinc/29/03/56/552290356.db2.gz ZFOQRPVODAHQMP-OKCVXOCRSA-N 0 2 527.374 7.241 50 30 KKEALN CC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2/N=C/c2cc([N+](=O)[O-])ccc2O)c(/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000004015253 552426451 /nfs/dbraw/zinc/42/64/51/552426451.db2.gz KASFPDAQDLAMSV-DBMXBCQFSA-N 0 2 698.773 8.485 50 30 KKEALN O=c1sc2ccccc2c(O)c1[C@@H](CC(=NNc1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 ZINC000004017653 552428597 /nfs/dbraw/zinc/42/85/97/552428597.db2.gz ZJRKWEFHLSKNRW-ASMUMFRNSA-N 0 2 631.595 9.435 50 30 KKEALN O=C1c2ccccc2/C(=N/c2ccc(/N=C\c3cc(Br)cc(Br)c3O)cc2)[C@H]1c1ccccc1 ZINC000004577868 552468963 /nfs/dbraw/zinc/46/89/63/552468963.db2.gz NSSMEGKABSENDU-USSLSWMJSA-N 0 2 574.272 7.769 50 30 KKEALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N(CCC#N)c1ccccc1 ZINC000006141948 552542997 /nfs/dbraw/zinc/54/29/97/552542997.db2.gz IHBBNXZEZXBEED-QGZVFWFLSA-N 0 2 546.432 5.286 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000006150607 552551418 /nfs/dbraw/zinc/55/14/18/552551418.db2.gz ZHZRYSKJTKPGCJ-HSZRJFAPSA-N 0 2 579.587 5.115 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(C3(c4ccc(/N=C/c5cc([N+](=O)[O-])ccc5O)cc4)c4ccccc4-c4ccccc43)cc2)c1 ZINC000008399330 553000840 /nfs/dbraw/zinc/00/08/40/553000840.db2.gz AITRIMUKCVUSEG-FPFARLDVSA-N 0 2 646.659 8.779 50 30 KKEALN Oc1c(I)cc(I)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000008427634 553020317 /nfs/dbraw/zinc/02/03/17/553020317.db2.gz BFURCHACHZIBGR-FOKLQQMPSA-N 0 2 565.152 5.895 50 30 KKEALN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)o1 ZINC000008441803 553042308 /nfs/dbraw/zinc/04/23/08/553042308.db2.gz VJXQFUYZZURFSZ-AREMUKBSSA-N 0 2 579.659 7.414 50 30 KKEALN Cc1cc(C)c(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000008983538 553196085 /nfs/dbraw/zinc/19/60/85/553196085.db2.gz CVWPELNPZDGMIA-JVCXMKTPSA-N 0 2 510.579 5.863 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000009272796 553231970 /nfs/dbraw/zinc/23/19/70/553231970.db2.gz SSYHZGGVVDVVAS-FQEVSTJZSA-N 0 2 513.384 5.305 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2ccncc2)o1 ZINC000009349676 553244966 /nfs/dbraw/zinc/24/49/66/553244966.db2.gz JNBCFGIUVWLQOZ-LJQANCHMSA-N 0 2 508.556 5.049 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)[C@@H]2c2ccncc2)o1 ZINC000009356996 553246733 /nfs/dbraw/zinc/24/67/33/553246733.db2.gz DGNFYOKPGWRCKU-LJQANCHMSA-N 0 2 508.556 5.049 50 30 KKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)s2)cc1 ZINC000009360032 553248271 /nfs/dbraw/zinc/24/82/71/553248271.db2.gz UPTGRPJUWYYGSR-FQEVSTJZSA-N 0 2 505.577 5.220 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000009601065 553286426 /nfs/dbraw/zinc/28/64/26/553286426.db2.gz WXRSHPUMSINZJS-YRUIYKTESA-N 0 2 514.434 6.163 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000009601065 553286428 /nfs/dbraw/zinc/28/64/28/553286428.db2.gz WXRSHPUMSINZJS-YRUIYKTESA-N 0 2 514.434 6.163 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000009850857 553313004 /nfs/dbraw/zinc/31/30/04/553313004.db2.gz WJGACXTVCIBUFA-FJOMVMCCSA-N 0 2 507.587 5.394 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000009850857 553313007 /nfs/dbraw/zinc/31/30/07/553313007.db2.gz WJGACXTVCIBUFA-FJOMVMCCSA-N 0 2 507.587 5.394 50 30 KKEALN CCCCN1C(=O)C[C@H](C(=O)Nc2cccc(OCC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000012469656 553368153 /nfs/dbraw/zinc/36/81/53/553368153.db2.gz QXVMPKBHVCDYJH-DASRABTFSA-N 0 2 510.443 5.858 50 30 KKEALN COc1ccc(CONC=NC(=O)[C@@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000012952065 553428758 /nfs/dbraw/zinc/42/87/58/553428758.db2.gz VPBVICVEXYGEDG-QFIPXVFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1ccc(CON=CNC(=O)[C@@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000012952065 553428760 /nfs/dbraw/zinc/42/87/60/553428760.db2.gz VPBVICVEXYGEDG-QFIPXVFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1ccc(CON=CNC(O)=C(c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000012952065 553428763 /nfs/dbraw/zinc/42/87/63/553428763.db2.gz VPBVICVEXYGEDG-QFIPXVFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000013880238 553493887 /nfs/dbraw/zinc/49/38/87/553493887.db2.gz BWNYRVQZDFRISE-FRDMNLSBSA-N 0 2 517.607 5.201 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000013880238 553493888 /nfs/dbraw/zinc/49/38/88/553493888.db2.gz BWNYRVQZDFRISE-FRDMNLSBSA-N 0 2 517.607 5.201 50 30 KKEALN Oc1ccc(/N=C\c2cc(Cl)cc(I)c2O)cc1-c1nc2ccccc2s1 ZINC000015134294 553528192 /nfs/dbraw/zinc/52/81/92/553528192.db2.gz KDFCGNPQKUBLQK-RMORIDSASA-N 0 2 506.752 6.383 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 ZINC000016944389 553584316 /nfs/dbraw/zinc/58/43/16/553584316.db2.gz OZTRAEDZTGSMAI-MRXNPFEDSA-N 0 2 510.196 5.995 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2cccnc2)o1 ZINC000017208673 553590670 /nfs/dbraw/zinc/59/06/70/553590670.db2.gz JOMQWWATBPFASO-LJQANCHMSA-N 0 2 508.556 5.049 50 30 KKEALN CCCCCCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000096022748 553722661 /nfs/dbraw/zinc/72/26/61/553722661.db2.gz DPKHRARJWCWJAW-UHFFFAOYSA-N 0 2 549.653 6.822 50 30 KKEALN CN(C(=O)c1ccco1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F ZINC000097950363 553803999 /nfs/dbraw/zinc/80/39/99/553803999.db2.gz QCYYBPPAVYBCSU-UHFFFAOYSA-N 0 2 533.265 5.181 50 30 KKEALN Oc1ccc(Cc2ccc(O)c(/N=C/c3cc(Cl)cc(I)c3O)c2)cc1/N=C/c1cc(Cl)cc(I)c1O ZINC000097955556 553831345 /nfs/dbraw/zinc/83/13/45/553831345.db2.gz FWQHXHYPGKGXPZ-VVKIDXDZSA-N 0 2 759.165 8.117 50 30 KKEALN COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C ZINC000097958794 553857609 /nfs/dbraw/zinc/85/76/09/553857609.db2.gz FXRSRBNMRCROHA-ZVDFNDOMSA-N 0 2 628.492 5.138 50 30 KKEALN COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C ZINC000097958794 553857613 /nfs/dbraw/zinc/85/76/13/553857613.db2.gz FXRSRBNMRCROHA-ZVDFNDOMSA-N 0 2 628.492 5.138 50 30 KKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 ZINC000097959216 553861745 /nfs/dbraw/zinc/86/17/45/553861745.db2.gz BSLKSSCLRZQTSY-UCQKPKSFSA-N 0 2 581.850 6.925 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960233 553869244 /nfs/dbraw/zinc/86/92/44/553869244.db2.gz WAZSHTXQUPZTKB-YZMCFSJESA-N 0 2 597.703 7.868 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960233 553869247 /nfs/dbraw/zinc/86/92/47/553869247.db2.gz WAZSHTXQUPZTKB-YZMCFSJESA-N 0 2 597.703 7.868 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000097960293 553869934 /nfs/dbraw/zinc/86/99/34/553869934.db2.gz QPYFVFHQHWROPO-HFJFZZAHSA-N 0 2 560.022 6.414 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000097960293 553869938 /nfs/dbraw/zinc/86/99/38/553869938.db2.gz QPYFVFHQHWROPO-HFJFZZAHSA-N 0 2 560.022 6.414 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960328 553870237 /nfs/dbraw/zinc/87/02/37/553870237.db2.gz LAOAOCVGFVQTMR-XMWFGAJLSA-N 0 2 536.053 5.986 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960328 553870241 /nfs/dbraw/zinc/87/02/41/553870241.db2.gz LAOAOCVGFVQTMR-XMWFGAJLSA-N 0 2 536.053 5.986 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccccc2)cc1 ZINC000097960341 553870607 /nfs/dbraw/zinc/87/06/07/553870607.db2.gz BKRZCFAMWYLLOF-LKIAPMPTSA-N 0 2 536.053 5.720 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccccc2)cc1 ZINC000097960341 553870608 /nfs/dbraw/zinc/87/06/08/553870608.db2.gz BKRZCFAMWYLLOF-LKIAPMPTSA-N 0 2 536.053 5.720 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960364 553871101 /nfs/dbraw/zinc/87/11/01/553871101.db2.gz NYZHNTRAUUQARH-AZTNMLBSSA-N 0 2 531.634 5.075 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960364 553871103 /nfs/dbraw/zinc/87/11/03/553871103.db2.gz NYZHNTRAUUQARH-AZTNMLBSSA-N 0 2 531.634 5.075 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1nc(-c2ccc(Cl)cc2)cn1/N=C/c1ccc(Cl)cc1Cl ZINC000097966318 553908126 /nfs/dbraw/zinc/90/81/26/553908126.db2.gz GRFHQZLLKLMKMW-QWYSZQTESA-N 0 2 627.551 8.374 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000097969261 553938754 /nfs/dbraw/zinc/93/87/54/553938754.db2.gz QZMURKYLBAEDHH-AZWSXNEJSA-N 0 2 586.223 6.236 50 30 KKEALN O=C1CCCC2=C1C(c1cccc([N+](=O)[O-])c1O)C1=C(CCCC1=O)N2c1cccc(Br)c1 ZINC000035352880 554043850 /nfs/dbraw/zinc/04/38/50/554043850.db2.gz OXHPAFNHWPSMDH-UHFFFAOYSA-N 0 2 509.356 5.681 50 30 KKEALN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NS(=O)(=O)c1ccc(Br)s1 ZINC000098007297 554063264 /nfs/dbraw/zinc/06/32/64/554063264.db2.gz NPESRZFXLLBXHU-HNNXBMFYSA-N 0 2 516.269 6.582 50 30 KKEALN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3ccccc3Cl)s2)cc1 ZINC000098046503 554139719 /nfs/dbraw/zinc/13/97/19/554139719.db2.gz RDTJIOIAHWASKN-QHCPKHFHSA-N 0 2 626.087 6.201 50 30 KKEALN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)o1 ZINC000098046545 554140592 /nfs/dbraw/zinc/14/05/92/554140592.db2.gz VIQFMLCLVMIXTG-JOCHJYFZSA-N 0 2 547.589 6.400 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2cccc(Br)c2)cc1 ZINC000098047114 554146676 /nfs/dbraw/zinc/14/66/76/554146676.db2.gz CJBXLGJUVNFBIR-QHCPKHFHSA-N 0 2 640.493 5.738 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc(C)o2)cc1F ZINC000098047718 554154819 /nfs/dbraw/zinc/15/48/19/554154819.db2.gz PXGHBJUDCRVUJI-VWLOTQADSA-N 0 2 587.654 6.816 50 30 KKEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)cc1 ZINC000100055090 554195889 /nfs/dbraw/zinc/19/58/89/554195889.db2.gz LPUIOETWUZRZRA-YPKPFQOOSA-N 0 2 509.385 5.002 50 30 KKEALN CC(C)(C)c1ccc(C(=O)Nc2cccc(/N=C/c3cc(Cc4ccccc4Cl)cc([N+](=O)[O-])c3O)c2)cc1 ZINC000100073710 554203149 /nfs/dbraw/zinc/20/31/49/554203149.db2.gz REQJJKFXOHXWBN-HNSNBQBZSA-N 0 2 542.035 7.845 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000100172603 554239014 /nfs/dbraw/zinc/23/90/14/554239014.db2.gz SUAVEHHMNCIKQR-XMWFGAJLSA-N 0 2 535.597 5.172 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000100172603 554239019 /nfs/dbraw/zinc/23/90/19/554239019.db2.gz SUAVEHHMNCIKQR-XMWFGAJLSA-N 0 2 535.597 5.172 50 30 KKEALN C=CCc1ccccc1OCCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000100270777 554269350 /nfs/dbraw/zinc/26/93/50/554269350.db2.gz HLIFJTJBTGVJDA-KQWNVCNZSA-N 0 2 607.457 5.319 50 30 KKEALN Oc1c(Br)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1Br ZINC000049803244 554326184 /nfs/dbraw/zinc/32/61/84/554326184.db2.gz QCDFQKAUBBJLHU-DHRITJCHSA-N 0 2 555.234 6.035 50 30 KKEALN COc1cc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)cc(Br)c1OCc1ccccc1 ZINC000100383866 554364361 /nfs/dbraw/zinc/36/43/61/554364361.db2.gz QWPGZBYBKODMFH-OKCVXOCRSA-N 0 2 529.390 7.301 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5Cl)cc(Br)c4O)ccc3O)nc2c1 ZINC000100539830 554412803 /nfs/dbraw/zinc/41/28/03/554412803.db2.gz IVUTZXKXTSUOFI-IBBHUPRXSA-N 0 2 547.836 7.972 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(C2=NN(c3ccccc3)C(=O)C2)C1=O ZINC000102055665 554872942 /nfs/dbraw/zinc/87/29/42/554872942.db2.gz FSGHLHYYNXAXFF-SANMLTNESA-N 0 2 509.735 7.764 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2cc(=O)n(-c3ccccc3)[nH]2)C1=O ZINC000102055665 554872946 /nfs/dbraw/zinc/87/29/46/554872946.db2.gz FSGHLHYYNXAXFF-SANMLTNESA-N 0 2 509.735 7.764 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102493141 554939719 /nfs/dbraw/zinc/93/97/19/554939719.db2.gz DWJDUUBPIUACRA-AHPONGEQSA-N 0 2 549.623 6.434 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102537587 554956329 /nfs/dbraw/zinc/95/63/29/554956329.db2.gz ZGZORVXKWOMSQM-AYWGPLOBSA-N 0 2 596.042 5.472 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102624239 554987748 /nfs/dbraw/zinc/98/77/48/554987748.db2.gz YWBSVIGSQZSVEN-NHFXJNLRSA-N 0 2 513.384 5.148 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Br)cc1 ZINC000102882460 555110754 /nfs/dbraw/zinc/11/07/54/555110754.db2.gz OGJKMBVYOSHSCJ-NPJIAGGLSA-N 0 2 536.422 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CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849874 553312608 /nfs/dbraw/zinc/31/26/08/553312608.db2.gz CYSDVQNRZAFWAD-JVEWKGNHSA-N 0 2 522.026 5.677 50 30 KKEALN COc1cccc(CONC=NC(=O)[C@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)c1 ZINC000012952914 553428963 /nfs/dbraw/zinc/42/89/63/553428963.db2.gz QOQIJQMCFZBHNM-JOCHJYFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1cccc(CON=CNC(=O)[C@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)c1 ZINC000012952914 553428964 /nfs/dbraw/zinc/42/89/64/553428964.db2.gz QOQIJQMCFZBHNM-JOCHJYFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1cccc(CON=CNC(O)=C(c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)c1 ZINC000012952914 553428966 /nfs/dbraw/zinc/42/89/66/553428966.db2.gz QOQIJQMCFZBHNM-JOCHJYFZSA-N 0 2 528.918 5.719 50 30 KKEALN Cc1ccc2c(c1)N[C@@H](c1cc(Br)c(O)c(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000014007715 553499054 /nfs/dbraw/zinc/49/90/54/553499054.db2.gz VKFWVFPKJFLPAJ-FQEVSTJZSA-N 0 2 506.238 6.448 50 30 KKEALN FC(F)(F)c1cc(NC(=S)SCCSC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000095730765 553711058 /nfs/dbraw/zinc/71/10/58/553711058.db2.gz CDAYUWNNHWEOIN-UHFFFAOYSA-N 0 2 636.574 9.322 50 30 KKEALN N#Cc1cccc(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3cc(Cl)ccc3Cl)cc2)c1 ZINC000023447360 553780833 /nfs/dbraw/zinc/78/08/33/553780833.db2.gz QVYVUNVFWKULPJ-HCGNOCCLSA-N 0 2 523.485 7.372 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960230 553869333 /nfs/dbraw/zinc/86/93/33/553869333.db2.gz JXWOMIGZQNNGSI-WDXZXSAHSA-N 0 2 550.124 7.460 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960230 553869334 /nfs/dbraw/zinc/86/93/34/553869334.db2.gz JXWOMIGZQNNGSI-WDXZXSAHSA-N 0 2 550.124 7.460 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960276 553869884 /nfs/dbraw/zinc/86/98/84/553869884.db2.gz FWHVFSUQUMRLHI-IMEPGBNMSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960276 553869886 /nfs/dbraw/zinc/86/98/86/553869886.db2.gz FWHVFSUQUMRLHI-IMEPGBNMSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960301 553870316 /nfs/dbraw/zinc/87/03/16/553870316.db2.gz GSHSRSCWYFQGHG-AZTNMLBSSA-N 0 2 547.633 5.041 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960301 553870321 /nfs/dbraw/zinc/87/03/21/553870321.db2.gz GSHSRSCWYFQGHG-AZTNMLBSSA-N 0 2 547.633 5.041 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960345 553870550 /nfs/dbraw/zinc/87/05/50/553870550.db2.gz YJFNXGHDEWECFP-FEEXRDNLSA-N 0 2 556.471 6.331 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960345 553870555 /nfs/dbraw/zinc/87/05/55/553870555.db2.gz YJFNXGHDEWECFP-FEEXRDNLSA-N 0 2 556.471 6.331 50 30 KKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000097960332 553870568 /nfs/dbraw/zinc/87/05/68/553870568.db2.gz UAMSTRZQUZDCTL-BQPAJTCCSA-N 0 2 531.987 6.828 50 30 KKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000097960332 553870572 /nfs/dbraw/zinc/87/05/72/553870572.db2.gz UAMSTRZQUZDCTL-BQPAJTCCSA-N 0 2 531.987 6.828 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960337 553870577 /nfs/dbraw/zinc/87/05/77/553870577.db2.gz JEVZHPBBMPDGJA-VFPKNACXSA-N 0 2 563.651 5.604 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960337 553870581 /nfs/dbraw/zinc/87/05/81/553870581.db2.gz JEVZHPBBMPDGJA-VFPKNACXSA-N 0 2 563.651 5.604 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960339 553870594 /nfs/dbraw/zinc/87/05/94/553870594.db2.gz KJPFXYQMKPYJFW-WNFIAYLZSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960339 553870596 /nfs/dbraw/zinc/87/05/96/553870596.db2.gz KJPFXYQMKPYJFW-WNFIAYLZSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960363 553871091 /nfs/dbraw/zinc/87/10/91/553871091.db2.gz NYZHNTRAUUQARH-WNFIAYLZSA-N 0 2 531.634 5.075 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccccc2)cc1 ZINC000097960363 553871093 /nfs/dbraw/zinc/87/10/93/553871093.db2.gz NYZHNTRAUUQARH-WNFIAYLZSA-N 0 2 531.634 5.075 50 30 KKEALN N#Cc1ccccc1COc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000097960517 553871971 /nfs/dbraw/zinc/87/19/71/553871971.db2.gz OSDRZUUHJAFEAB-OCKHKDLRSA-N 0 2 660.116 6.931 50 30 KKEALN CCCCCCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000097968814 553934579 /nfs/dbraw/zinc/93/45/79/553934579.db2.gz YEDTXANEJQRYDX-UHFFFAOYSA-N 0 2 504.656 6.914 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000097969507 553941962 /nfs/dbraw/zinc/94/19/62/553941962.db2.gz SSVGULFEHGLLAO-LMAJSVEBSA-N 0 2 541.772 6.127 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000097970175 553950523 /nfs/dbraw/zinc/95/05/23/553950523.db2.gz MWZXVQUNXAKKIH-RRBVFYHVSA-N 0 2 567.379 5.491 50 30 KKEALN COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000097970997 553960270 /nfs/dbraw/zinc/96/02/70/553960270.db2.gz OGOFNGRFCNQWFT-PTCDBTICSA-N 0 2 553.352 5.188 50 30 KKEALN CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(=O)cc(O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)cc1 ZINC000097972080 553965562 /nfs/dbraw/zinc/96/55/62/553965562.db2.gz QBADFSSFGJPFOP-JOCHJYFZSA-N 0 2 592.641 6.422 50 30 biogenic KKEALN CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(=O)cc(O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc2-3)cc1 ZINC000097972081 553965683 /nfs/dbraw/zinc/96/56/83/553965683.db2.gz QBADFSSFGJPFOP-QFIPXVFZSA-N 0 2 592.641 6.422 50 30 biogenic KKEALN C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000097984748 554018157 /nfs/dbraw/zinc/01/81/57/554018157.db2.gz VNSADZOTPRXHCB-HNRBIFIRSA-N 0 2 740.474 7.281 50 30 KKEALN CCCCNC(O)=NS(=O)(=O)c1ccc(NC(=O)CSc2nnc(-c3cccs3)n2-c2ccc(OCC)cc2)cc1 ZINC000097990097 554028165 /nfs/dbraw/zinc/02/81/65/554028165.db2.gz WSXUUFNOOYYNNH-UHFFFAOYSA-N 0 2 614.775 5.118 50 30 KKEALN COC(=O)[C@@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2s1)C(F)(F)F ZINC000097999890 554046845 /nfs/dbraw/zinc/04/68/45/554046845.db2.gz FWNHESCTZLKJBR-GOSISDBHSA-N 0 2 644.299 6.189 50 30 KKEALN CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(C)=C2C(=O)c3ccccc3C2=O)cc1 ZINC000098044649 554129218 /nfs/dbraw/zinc/12/92/18/554129218.db2.gz CDXWZEWQMYAPKN-HKBQPEDESA-N 0 2 532.640 7.055 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046458 554139495 /nfs/dbraw/zinc/13/94/95/554139495.db2.gz ZRBUZNOTBQPFLT-RUZDIDTESA-N 0 2 626.587 8.099 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F ZINC000098046511 554139830 /nfs/dbraw/zinc/13/98/30/554139830.db2.gz HFQVYDGFSMIGAH-SANMLTNESA-N 0 2 708.587 7.391 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccco2)cc1F ZINC000098047264 554148477 /nfs/dbraw/zinc/14/84/77/554148477.db2.gz HWVCZUMFYDRSII-DEOSSOPVSA-N 0 2 573.627 6.507 50 30 KKEALN CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc(I)c4O)ccc3O)nc2c1 ZINC000100042579 554192715 /nfs/dbraw/zinc/19/27/15/554192715.db2.gz AAFYOQGHVZKLAW-GATIEOLUSA-N 0 2 518.738 6.477 50 30 KKEALN COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)ccc1O ZINC000100297671 554289180 /nfs/dbraw/zinc/28/91/80/554289180.db2.gz YLOTVTIMTLLIML-DEZWEULXSA-N 0 2 553.352 5.188 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000100331867 554314000 /nfs/dbraw/zinc/31/40/00/554314000.db2.gz GQNHSOHUUBMFHE-MYILAFDMSA-N 0 2 509.480 5.905 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000100331871 554314085 /nfs/dbraw/zinc/31/40/85/554314085.db2.gz GQNHSOHUUBMFHE-IGQYLQMFSA-N 0 2 509.480 5.905 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000053319244 554336933 /nfs/dbraw/zinc/33/69/33/554336933.db2.gz HATHOCPLMFWNTF-WIJYMUHASA-N 0 2 552.324 5.382 50 30 KKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(OC)c(OC(=O)c4cccc5ccccc54)c3)NC2=O)cc1 ZINC000059222137 554385621 /nfs/dbraw/zinc/38/56/21/554385621.db2.gz BFIUJYRRFJETMB-HUEHPZEESA-N 0 2 582.638 5.027 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(OC)c(OC(=O)c4cccc5ccccc54)c3)NC2=O)cc1 ZINC000059222137 554385617 /nfs/dbraw/zinc/38/56/17/554385617.db2.gz BFIUJYRRFJETMB-HUEHPZEESA-N 0 2 582.638 5.027 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(F)cc1 ZINC000100455088 554396056 /nfs/dbraw/zinc/39/60/56/554396056.db2.gz UHBBBRZFILMEHY-LMAJSVEBSA-N 0 2 525.317 5.613 50 30 KKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000100677194 554444215 /nfs/dbraw/zinc/44/42/15/554444215.db2.gz IKVFFZMNHYIOOA-GOSISDBHSA-N 0 2 535.380 5.775 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(Nc3ccc(Br)cc3)nc(OC(C(F)(F)F)C(F)(F)F)n2)c1 ZINC000101079821 554578519 /nfs/dbraw/zinc/57/85/19/554578519.db2.gz KLLPCUZMLQSOHY-FLUNURKVSA-N 0 2 596.242 5.310 50 30 KKEALN CCCCc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4ccc(C)cc4C)C3=O)n2)cc1 ZINC000101398769 554759497 /nfs/dbraw/zinc/75/94/97/554759497.db2.gz UZTYWQSVHWKPGH-MDVFONAFSA-N 0 2 552.660 6.897 50 30 KKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000101417660 554766212 /nfs/dbraw/zinc/76/62/12/554766212.db2.gz NYZLFEYXFUWBDQ-IZZNHLLZSA-N 0 2 522.033 6.586 50 30 KKEALN C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102641448 554990766 /nfs/dbraw/zinc/99/07/66/554990766.db2.gz PCZQPQFVEMUPLC-RWMNMRIUSA-N 0 2 532.596 5.606 50 30 KKEALN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102641448 554990768 /nfs/dbraw/zinc/99/07/68/554990768.db2.gz PCZQPQFVEMUPLC-RWMNMRIUSA-N 0 2 532.596 5.606 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000102879152 555108496 /nfs/dbraw/zinc/10/84/96/555108496.db2.gz UZRZPSNADCAVDI-CSFOGAFKSA-N 0 2 541.772 6.127 50 30 KKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000102882926 555111281 /nfs/dbraw/zinc/11/12/81/555111281.db2.gz FXILAMULQCHRTG-DPEHCCBOSA-N 0 2 509.392 5.233 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102937671 555165661 /nfs/dbraw/zinc/16/56/61/555165661.db2.gz GANGEFSBEGNLFZ-HSZRJFAPSA-N 0 2 612.041 5.329 50 30 KKEALN O=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000104945040 571388455 /nfs/dbraw/zinc/38/84/55/571388455.db2.gz OSZAHXBOMHYINU-IMJVWOFVSA-N 0 2 524.396 5.736 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(C2(c3ccc(/N=C/c4cc(Cl)cc(Cl)c4O)cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150344170 571459153 /nfs/dbraw/zinc/45/91/53/571459153.db2.gz IBHWTBMGPMWEIG-AIKBDKPMSA-N 0 2 694.445 11.576 50 30 KKEALN N#Cc1c(/N=C/c2cc(I)cc(I)c2O)oc(-c2ccccc2)c1-c1ccccc1 ZINC000150354095 571462916 /nfs/dbraw/zinc/46/29/16/571462916.db2.gz FAFIAPJBANAHHW-CCVNUDIWSA-N 0 2 616.196 7.151 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/CCCCCC/N=C/c1cc(Br)cc(Br)c1O ZINC000150383909 571468033 /nfs/dbraw/zinc/46/80/33/571468033.db2.gz YRGVVDIRGPXFOI-KOZSXFMUSA-N 0 2 640.008 7.246 50 30 KKEALN CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O ZINC000150432492 571494197 /nfs/dbraw/zinc/49/41/97/571494197.db2.gz ZTZSSSUTXDYSIY-XMMPIXPASA-N 0 2 642.067 5.425 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 ZINC000150432503 571494339 /nfs/dbraw/zinc/49/43/39/571494339.db2.gz VJCSTSLGBRFYMI-JOCHJYFZSA-N 0 2 627.012 5.229 50 30 KKEALN CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2N=Nc2ccc(C)cc2)c1 ZINC000150547379 571520808 /nfs/dbraw/zinc/52/08/08/571520808.db2.gz IFHNCSWFGDXQDL-COHVINCYSA-N 0 2 714.911 8.725 50 30 KKEALN CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cccc(C(=O)Nc2[nH]n(-c3ccccc3)c(=O)c2N=Nc2ccc(C)cc2)c1 ZINC000150547371 571520823 /nfs/dbraw/zinc/52/08/23/571520823.db2.gz IFHNCSWFGDXQDL-FQZMIKKCSA-N 0 2 714.911 8.725 50 30 KKEALN CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)nc1-c1ccccc1 ZINC000299738335 572133521 /nfs/dbraw/zinc/13/35/21/572133521.db2.gz WVYLWQBDCDRQDR-UHFFFAOYSA-N 0 2 629.911 10.373 50 30 KKEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000299738294 572133600 /nfs/dbraw/zinc/13/36/00/572133600.db2.gz RGRKJJHOGUHTAL-UHFFFAOYSA-N 0 2 525.674 7.515 50 30 KKEALN O=C(Nc1cccc(N=Cc2cc(Br)c(O)c(Br)c2O)c1)c1ccc(F)cc1 ZINC000252590183 572266625 /nfs/dbraw/zinc/26/66/25/572266625.db2.gz AQMQXSYAWQRJQJ-UHFFFAOYSA-N 0 2 508.141 5.765 50 30 KKEALN CCN1C(=O)C(CC(=O)Nc2cccc(NC(=O)C[C@H]3SC(=Nc4ccccc4)N(CC)C3=O)c2)SC1=Nc1ccccc1 ZINC000252595020 572266871 /nfs/dbraw/zinc/26/68/71/572266871.db2.gz BXKIPUSGWOHZTN-CLJLJLNGSA-N 0 2 628.780 5.647 50 30 KKEALN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(NC(=O)C[C@H]3SC(=Nc4ccccc4)N(CC)C3=O)c2)SC1=Nc1ccccc1 ZINC000252595020 572266873 /nfs/dbraw/zinc/26/68/73/572266873.db2.gz BXKIPUSGWOHZTN-CLJLJLNGSA-N 0 2 628.780 5.647 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)SC2=Nc2ccccc2)C1=O)Nc1ccccc1F ZINC000252600270 572267252 /nfs/dbraw/zinc/26/72/52/572267252.db2.gz DQEZFJRWEWFBBK-ROJLCIKYSA-N 0 2 740.858 7.366 50 30 KKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)SC2=Nc2ccccc2)C1=O)Nc1ccccc1F ZINC000252600270 572267254 /nfs/dbraw/zinc/26/72/54/572267254.db2.gz DQEZFJRWEWFBBK-ROJLCIKYSA-N 0 2 740.858 7.366 50 30 KKEALN Cc1ccccc1N=C1S/C(=C/c2c(Br)cc(Br)c(O)c2Br)C(=O)N1c1ccccc1C ZINC000252633759 572271740 /nfs/dbraw/zinc/27/17/40/572271740.db2.gz WGEUBCWNDCNCGH-CPGQCLDFSA-N 0 2 637.191 8.105 50 30 KKEALN O=c1sc2ccccc2c(O)c1[C@@H](CC(=NNc1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 ZINC000252642078 572272466 /nfs/dbraw/zinc/27/24/66/572272466.db2.gz ZJRKWEFHLSKNRW-HKBQPEDESA-N 0 2 631.595 9.435 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccccc2OC(F)F)c(C)c1 ZINC000254296283 1072845190 /nfs/dbraw/zinc/84/51/90/1072845190.db2.gz QEEXETDQFGCWHJ-UHFFFAOYSA-N 0 2 504.515 5.450 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2C[C@@H](c3ccccc3)Oc3ccccc32)c(C)c1 ZINC000254633526 1072869267 /nfs/dbraw/zinc/86/92/67/1072869267.db2.gz ZVBJCLMGFNMNSC-NDEPHWFRSA-N 0 2 542.617 6.352 50 30 KKEALN Cc1[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(c1c(C)[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000150482603 1072904645 /nfs/dbraw/zinc/90/46/45/1072904645.db2.gz QLAGUNFOVHEFHM-VXGBXAGGSA-N 0 2 661.412 6.147 50 30 KKEALN Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Nc4cc(C)ccc4C)ccc2-3)c1 ZINC000000675864 551522103 /nfs/dbraw/zinc/52/21/03/551522103.db2.gz GRZALDBFOBMUOW-UHFFFAOYSA-N 0 2 561.685 5.729 50 30 KKEALN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000000728522 551538902 /nfs/dbraw/zinc/53/89/02/551538902.db2.gz RATGILKHGUOGSA-CCLHPLFOSA-N 0 2 502.567 5.538 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000001793166 551702217 /nfs/dbraw/zinc/70/22/17/551702217.db2.gz ANHLWNDKAQKCPB-IOLSIOFCSA-N 0 2 533.675 5.969 50 30 KKEALN COc1cc(/C=N/c2ccc3oc(=O)ccc3c2)ccc1OC(=O)c1ccccc1I ZINC000002067709 551745625 /nfs/dbraw/zinc/74/56/25/551745625.db2.gz TYQRUDNEYAGCHZ-VULFUBBASA-N 0 2 525.298 5.376 50 30 KKEALN O=C(Oc1ccc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)cc1)c1ccccc1Cl ZINC000002067091 551745673 /nfs/dbraw/zinc/74/56/73/551745673.db2.gz CLRXELJNSMUKIG-OKCVXOCRSA-N 0 2 578.793 7.723 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(C(=O)Oc5cc(Cl)ccc5Cl)cc4)ccc3O)nc2c1 ZINC000002071712 551747524 /nfs/dbraw/zinc/74/75/24/551747524.db2.gz NCGJROQRFHIGAT-IBBHUPRXSA-N 0 2 517.368 7.785 50 30 KKEALN COc1ccc(-c2csc([C@H](C#N)C(=O)C3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)n2)cc1OC ZINC000002659605 552149912 /nfs/dbraw/zinc/14/99/12/552149912.db2.gz QUBPHIZJXDMXJS-HSZRJFAPSA-N 0 2 567.733 5.338 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Nc3nc(Cl)ncc3-c3cc(-c4ccccc4)nc(Cl)n3)cc2)c1 ZINC000003047866 552276255 /nfs/dbraw/zinc/27/62/55/552276255.db2.gz TYXCQTAXVDCXKW-AMVVHIIESA-N 0 2 558.385 7.015 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000003090393 552286702 /nfs/dbraw/zinc/28/67/02/552286702.db2.gz HGNVRTFMWKNFMO-BFIAUYAASA-N 0 2 584.180 8.492 50 30 KKEALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)c(Cl)cc2Cl)cc1Cl ZINC000003318243 552354453 /nfs/dbraw/zinc/35/44/53/552354453.db2.gz IOVWCBZJJKEILM-UHFFFAOYSA-N 0 2 598.848 5.132 50 30 KKEALN Oc1c(Br)cc(/C=N/c2ccc(Cl)c(-c3nc4ccccc4o3)c2)c(O)c1Br ZINC000003657993 552405602 /nfs/dbraw/zinc/40/56/02/552405602.db2.gz LUUNDCWYEBCSOK-PGGKNCGUSA-N 0 2 522.580 6.835 50 30 KKEALN Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O ZINC000004212651 552449527 /nfs/dbraw/zinc/44/95/27/552449527.db2.gz JMPFSEBWVLAJKM-QGZVFWFLSA-N 0 2 663.080 7.124 50 30 in-man KKEALN COc1ccc([C@@H]2C(C(=O)c3ccccc3)C(=O)[C@@](O)(CC(=O)c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000005544654 552504601 /nfs/dbraw/zinc/50/46/01/552504601.db2.gz IMKRISCWILHDNH-NDKRRWIDSA-N 0 2 535.596 5.922 50 30 KKEALN COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)[C@@](O)(CC(=O)c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000005544654 552504603 /nfs/dbraw/zinc/50/46/03/552504603.db2.gz IMKRISCWILHDNH-NDKRRWIDSA-N 0 2 535.596 5.922 50 30 KKEALN CCCCCCCCCCCCCCCCOc1ccc(OC(=O)C=C(O)c2ccc(C3CCC(CCC)CC3)cc2)cc1 ZINC000008396694 552995906 /nfs/dbraw/zinc/99/59/06/552995906.db2.gz VQNWEKRLKUGMDF-UHFFFAOYSA-N 0 2 604.916 11.799 50 30 KKEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000009339578 553243646 /nfs/dbraw/zinc/24/36/46/553243646.db2.gz IICLUEJYTAPNRI-IBGZPJMESA-N 0 2 501.347 5.988 50 30 KKEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000009339577 553243734 /nfs/dbraw/zinc/24/37/34/553243734.db2.gz IICLUEJYTAPNRI-LJQANCHMSA-N 0 2 501.347 5.988 50 30 KKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)cc1 ZINC000009370660 553250062 /nfs/dbraw/zinc/25/00/62/553250062.db2.gz QQISIUOJKGJHGM-FLQJWANXSA-N 0 2 504.380 6.030 50 30 KKEALN Oc1ccccc1C=NN=c1nc(NN=Cc2ccccc2O)[nH]c(N(c2ccccc2)c2ccccc2)n1 ZINC000009519978 553276870 /nfs/dbraw/zinc/27/68/70/553276870.db2.gz YIYSHMXLISGXNO-LVXWCJCWSA-N 0 2 516.565 5.645 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000009601064 553286414 /nfs/dbraw/zinc/28/64/14/553286414.db2.gz WXRSHPUMSINZJS-DCBAJMHUSA-N 0 2 514.434 6.163 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000009601064 553286417 /nfs/dbraw/zinc/28/64/17/553286417.db2.gz WXRSHPUMSINZJS-DCBAJMHUSA-N 0 2 514.434 6.163 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000009601472 553286633 /nfs/dbraw/zinc/28/66/33/553286633.db2.gz JYSPWWOSBXFKGW-DXWCKFLSSA-N 0 2 519.623 5.263 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000009601472 553286636 /nfs/dbraw/zinc/28/66/36/553286636.db2.gz JYSPWWOSBXFKGW-DXWCKFLSSA-N 0 2 519.623 5.263 50 30 KKEALN O=C(C[C@@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1 ZINC000009846438 553311825 /nfs/dbraw/zinc/31/18/25/553311825.db2.gz SFXBTMQVVMAQBO-HFBYFEGMSA-N 0 2 511.569 5.586 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1 ZINC000009846438 553311826 /nfs/dbraw/zinc/31/18/26/553311826.db2.gz SFXBTMQVVMAQBO-HFBYFEGMSA-N 0 2 511.569 5.586 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000009846493 553311831 /nfs/dbraw/zinc/31/18/31/553311831.db2.gz FWMOSYFFEPNGIS-IOYDYCAWSA-N 0 2 523.586 5.012 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000009846493 553311832 /nfs/dbraw/zinc/31/18/32/553311832.db2.gz FWMOSYFFEPNGIS-IOYDYCAWSA-N 0 2 523.586 5.012 50 30 KKEALN COc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000009846440 553311842 /nfs/dbraw/zinc/31/18/42/553311842.db2.gz JSWHDDSSUMEJCV-NGNZEAJZSA-N 0 2 513.541 5.875 50 30 KKEALN COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000009846440 553311844 /nfs/dbraw/zinc/31/18/44/553311844.db2.gz JSWHDDSSUMEJCV-NGNZEAJZSA-N 0 2 513.541 5.875 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849873 553312479 /nfs/dbraw/zinc/31/24/79/553312479.db2.gz CYSDVQNRZAFWAD-DQHMDIJASA-N 0 2 522.026 5.677 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849873 553312481 /nfs/dbraw/zinc/31/24/81/553312481.db2.gz CYSDVQNRZAFWAD-DQHMDIJASA-N 0 2 522.026 5.677 50 30 KKEALN CCCCN1C(=O)[C@H](CC(=O)Nc2cccc(OCC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009850229 553312604 /nfs/dbraw/zinc/31/26/04/553312604.db2.gz UQTQLFZFODLLCM-MKNVGELUSA-N 0 2 510.443 5.858 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000009850858 553312975 /nfs/dbraw/zinc/31/29/75/553312975.db2.gz WJGACXTVCIBUFA-IOYDYCAWSA-N 0 2 507.587 5.394 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000009850858 553312978 /nfs/dbraw/zinc/31/29/78/553312978.db2.gz WJGACXTVCIBUFA-IOYDYCAWSA-N 0 2 507.587 5.394 50 30 KKEALN Cc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4cccc(C)c4C)C3=O)n2)cc1 ZINC000012403909 553362966 /nfs/dbraw/zinc/36/29/66/553362966.db2.gz FYMGXRVCHDCTKJ-JVCXMKTPSA-N 0 2 510.579 5.863 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000096022151 553719865 /nfs/dbraw/zinc/71/98/65/553719865.db2.gz XWOJZBKGCRLQFX-UHFFFAOYSA-N 0 2 608.761 7.026 50 30 KKEALN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)cc1OC ZINC000096113773 553724280 /nfs/dbraw/zinc/72/42/80/553724280.db2.gz AYCPDCRNRSLQIC-QFIPXVFZSA-N 0 2 516.546 5.530 50 30 biogenic KKEALN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000096287847 553738930 /nfs/dbraw/zinc/73/89/30/553738930.db2.gz GLHPGZLPYRNVAR-RBISFHTESA-N 0 2 510.546 5.405 50 30 KKEALN C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000097948890 553797590 /nfs/dbraw/zinc/79/75/90/553797590.db2.gz BZIHEQIKCIYQNH-SBGHMXQXSA-N 0 2 612.646 6.970 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1cccc2c(/N=C/c3cc(Br)cc(Br)c3O)cccc12 ZINC000097960179 553868838 /nfs/dbraw/zinc/86/88/38/553868838.db2.gz QARARCSUPYDYQM-UYKANAEJSA-N 0 2 682.004 8.802 50 30 KKEALN O=C(CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(Br)c1 ZINC000097960228 553869303 /nfs/dbraw/zinc/86/93/03/553869303.db2.gz VDSQVVNTKLUAQU-WRQBUUCKSA-N 0 2 606.420 6.357 50 30 KKEALN O=C(C[C@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(Br)c1 ZINC000097960228 553869307 /nfs/dbraw/zinc/86/93/07/553869307.db2.gz VDSQVVNTKLUAQU-WRQBUUCKSA-N 0 2 606.420 6.357 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960264 553869477 /nfs/dbraw/zinc/86/94/77/553869477.db2.gz AOWSUIPCTKSRMZ-FZWCJVCJSA-N 0 2 538.069 5.950 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960264 553869479 /nfs/dbraw/zinc/86/94/79/553869479.db2.gz AOWSUIPCTKSRMZ-FZWCJVCJSA-N 0 2 538.069 5.950 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960261 553869561 /nfs/dbraw/zinc/86/95/61/553869561.db2.gz LJKMIHAFWNMXPE-YICFVICHSA-N 0 2 579.650 5.223 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960261 553869570 /nfs/dbraw/zinc/86/95/70/553869570.db2.gz LJKMIHAFWNMXPE-YICFVICHSA-N 0 2 579.650 5.223 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960266 553869699 /nfs/dbraw/zinc/86/96/99/553869699.db2.gz YZJVCIXRFWKQPO-MOWOTRKXSA-N 0 2 563.676 5.314 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960266 553869702 /nfs/dbraw/zinc/86/97/02/553869702.db2.gz YZJVCIXRFWKQPO-MOWOTRKXSA-N 0 2 563.676 5.314 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960278 553869969 /nfs/dbraw/zinc/86/99/69/553869969.db2.gz WWODHCOJEHCQOZ-QIPXUYOGSA-N 0 2 605.713 5.482 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960278 553869972 /nfs/dbraw/zinc/86/99/72/553869972.db2.gz WWODHCOJEHCQOZ-QIPXUYOGSA-N 0 2 605.713 5.482 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)c1 ZINC000097960303 553870256 /nfs/dbraw/zinc/87/02/56/553870256.db2.gz IQRJQABGRPXOBI-PGWWVJEZSA-N 0 2 538.069 5.950 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)c1 ZINC000097960303 553870259 /nfs/dbraw/zinc/87/02/59/553870259.db2.gz IQRJQABGRPXOBI-PGWWVJEZSA-N 0 2 538.069 5.950 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000097960344 553870677 /nfs/dbraw/zinc/87/06/77/553870677.db2.gz QXQSSTICYNCPDM-CAJWKFQMSA-N 0 2 526.033 6.081 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000097960344 553870679 /nfs/dbraw/zinc/87/06/79/553870679.db2.gz QXQSSTICYNCPDM-CAJWKFQMSA-N 0 2 526.033 6.081 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960357 553870690 /nfs/dbraw/zinc/87/06/90/553870690.db2.gz ILHGYSHPARFXDM-MEXAFARESA-N 0 2 549.624 5.214 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960357 553870691 /nfs/dbraw/zinc/87/06/91/553870691.db2.gz ILHGYSHPARFXDM-MEXAFARESA-N 0 2 549.624 5.214 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000097960388 553871033 /nfs/dbraw/zinc/87/10/33/553871033.db2.gz UVSMTDWGCXMYEN-RNMHXKJMSA-N 0 2 556.471 6.331 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000097960388 553871037 /nfs/dbraw/zinc/87/10/37/553871037.db2.gz UVSMTDWGCXMYEN-RNMHXKJMSA-N 0 2 556.471 6.331 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960390 553871297 /nfs/dbraw/zinc/87/12/97/553871297.db2.gz OLLGLYMHSOVXHJ-MLNTVTBVSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960390 553871298 /nfs/dbraw/zinc/87/12/98/553871298.db2.gz OLLGLYMHSOVXHJ-MLNTVTBVSA-N 0 2 540.041 5.526 50 30 KKEALN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)C1c3ccccc3C2c2ccccc21 ZINC000097962805 553885655 /nfs/dbraw/zinc/88/56/55/553885655.db2.gz WUZBZQYBOVCGEX-FTQCWTENSA-N 0 2 552.222 5.143 50 30 KKEALN O=C1/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)S/C(=N/c2ccccc2)N1C1CCCCC1 ZINC000033362763 553957424 /nfs/dbraw/zinc/95/74/24/553957424.db2.gz OLPOSLSWSOWCMK-QLIPUSLZSA-N 0 2 502.390 6.000 50 30 KKEALN C=C1[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3cccc(Cl)c3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000097984749 554018169 /nfs/dbraw/zinc/01/81/69/554018169.db2.gz VNSADZOTPRXHCB-VSGBNLITSA-N 0 2 740.474 7.281 50 30 KKEALN COc1ccc(/N=C2/S/C(=C\c3cc(Br)c(O)c(Br)c3)C(=O)N2CC(C)C)cc1 ZINC000100260238 554265306 /nfs/dbraw/zinc/26/53/06/554265306.db2.gz HJHFTBKAIXUWKR-NSSJTHLCSA-N 0 2 540.277 6.186 50 30 KKEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 ZINC000100844067 554490604 /nfs/dbraw/zinc/49/06/04/554490604.db2.gz KVVJBHCZWDXPFH-IHJFARBGSA-N 0 2 523.412 5.022 50 30 KKEALN CCc1ccc2oc(-c3cc(/N=C\c4cc(Br)c(O)c(Br)c4O)ccc3O)nc2c1 ZINC000100992015 554550334 /nfs/dbraw/zinc/55/03/34/554550334.db2.gz MEGYUWQWIXFLHK-MRUKODCESA-N 0 2 532.188 6.450 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 ZINC000101062612 554570634 /nfs/dbraw/zinc/57/06/34/554570634.db2.gz GLKMSWGKXIYXCP-UYTDBDHRSA-N 0 2 510.196 5.839 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Br)cc1 ZINC000101072665 554576237 /nfs/dbraw/zinc/57/62/37/554576237.db2.gz KDVOCGNAOZCTKZ-XTZYZTJQSA-N 0 2 586.223 6.236 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2cccnc2)o1 ZINC000102545161 554958717 /nfs/dbraw/zinc/95/87/17/554958717.db2.gz KWZLMAJOFFYXMX-NHFXJNLRSA-N 0 2 504.593 5.062 50 30 KKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)s2)cc1 ZINC000102560138 554967624 /nfs/dbraw/zinc/96/76/24/554967624.db2.gz SQKTUCBMBBYLFU-NHFXJNLRSA-N 0 2 505.577 5.064 50 30 KKEALN CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CCCC)c2=O)nc1-c1ccccc1 ZINC000103004600 555202781 /nfs/dbraw/zinc/20/27/81/555202781.db2.gz VSWLVTUTMDYJNN-UHFFFAOYSA-N 0 2 615.884 10.127 50 30 KKEALN CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CC(C)C)c2=O)nc1-c1ccccc1 ZINC000103004595 555202847 /nfs/dbraw/zinc/20/28/47/555202847.db2.gz MUQXBXAINNCRPV-UHFFFAOYSA-N 0 2 615.884 9.983 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000150433132 571494421 /nfs/dbraw/zinc/49/44/21/571494421.db2.gz HBVCTDUPFCMFRJ-QHCPKHFHSA-N 0 2 630.487 6.282 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000150600495 571522495 /nfs/dbraw/zinc/52/24/95/571522495.db2.gz SEXQYTHSXJHLGB-AREMUKBSSA-N 0 2 628.663 6.822 50 30 KKEALN CCCCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000299738155 572133430 /nfs/dbraw/zinc/13/34/30/572133430.db2.gz CHGWBSMCVUKQPW-UHFFFAOYSA-N 0 2 557.751 6.989 50 30 KKEALN CCN1C(=O)C(CC(=O)Nc2cccc(NC(=O)C[C@@H]3SC(=Nc4ccccc4)N(CC)C3=O)c2)SC1=Nc1ccccc1 ZINC000252595021 572266908 /nfs/dbraw/zinc/26/69/08/572266908.db2.gz BXKIPUSGWOHZTN-UIOOFZCWSA-N 0 2 628.780 5.647 50 30 KKEALN CCN1C(=O)[C@H](CC(=O)Nc2cccc(NC(=O)C[C@@H]3SC(=Nc4ccccc4)N(CC)C3=O)c2)SC1=Nc1ccccc1 ZINC000252595021 572266910 /nfs/dbraw/zinc/26/69/10/572266910.db2.gz BXKIPUSGWOHZTN-UIOOFZCWSA-N 0 2 628.780 5.647 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1C=NN=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)N1c1ccccc1 ZINC000252604478 572267674 /nfs/dbraw/zinc/26/76/74/572267674.db2.gz GAFRLZYSMMBIDT-UHFFFAOYSA-N 0 2 544.467 8.103 50 30 KKEALN Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2c3c(cc(Br)c2O)oc2c3CCCC2)cc1 ZINC000252616885 572268891 /nfs/dbraw/zinc/26/88/91/572268891.db2.gz KHUBKDHCJFMHDC-UHFFFAOYSA-N 0 2 539.451 6.640 50 30 KKEALN COc1cc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000002942206 1069843069 /nfs/dbraw/zinc/84/30/69/1069843069.db2.gz JWTZKNUHSCAJGZ-VWJSQJICSA-N 0 2 547.394 7.794 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C(C(=O)c1ccccc1)c1ccccc1 ZINC000254396047 1072852174 /nfs/dbraw/zinc/85/21/74/1072852174.db2.gz GOZKRJRYFNGLFZ-UHFFFAOYSA-N 0 2 530.562 5.103 50 30 KKEALN CCCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])c(OCCC)c1 ZINC000254702453 1072871082 /nfs/dbraw/zinc/87/10/82/1072871082.db2.gz MRWMDIFIAVBZGA-UHFFFAOYSA-N 0 2 542.614 5.428 50 30 KKEALN COc1ccc(-c2sc(/N=C/c3cc(Br)cc(Br)c3O)c(C#N)c2C)cc1OC ZINC000001743993 551691879 /nfs/dbraw/zinc/69/18/79/551691879.db2.gz VVQVYVXBYATDGG-KIBLKLHPSA-N 0 2 536.245 6.594 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000001882751 551724601 /nfs/dbraw/zinc/72/46/01/551724601.db2.gz VZGSZURKXYARII-UHFFFAOYSA-N 0 2 590.771 6.887 50 30 KKEALN CC/N=C1/SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000002052290 551738827 /nfs/dbraw/zinc/73/88/27/551738827.db2.gz YKQPIJUYJBSOTE-QCLNCQLRSA-N 0 2 513.445 5.053 50 30 KKEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000002052290 551738829 /nfs/dbraw/zinc/73/88/29/551738829.db2.gz YKQPIJUYJBSOTE-QCLNCQLRSA-N 0 2 513.445 5.053 50 30 KKEALN Cc1cc([N+](=O)[O-])c(-c2ccc([C@@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000002067818 551745622 /nfs/dbraw/zinc/74/56/22/551745622.db2.gz RLBKFCKXAGLMNL-LJAQVGFWSA-N 0 2 512.993 8.279 50 30 KKEALN Cc1cc(O)c(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c(C)c1Cl ZINC000002067225 551745638 /nfs/dbraw/zinc/74/56/38/551745638.db2.gz MPYGKVZYKHLQOO-NSKAYECMSA-N 0 2 537.184 7.479 50 30 KKEALN COc1cc(Br)c(Br)c(/C=N/c2cc(-c3nc4ccccc4o3)ccc2Br)c1O ZINC000002067257 551745654 /nfs/dbraw/zinc/74/56/54/551745654.db2.gz GZLVVUMCYHZOSX-KIBLKLHPSA-N 0 2 581.058 7.247 50 30 KKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000002298692 551807417 /nfs/dbraw/zinc/80/74/17/551807417.db2.gz YDANSSWIMIOGAO-UDWIEESQSA-N 0 2 504.999 6.066 50 30 KKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@@H]2c1cc(Br)c(O)c(Br)c1 ZINC000002911624 552214649 /nfs/dbraw/zinc/21/46/49/552214649.db2.gz PVPIZGVQQJKNAY-HSZRJFAPSA-N 0 2 527.256 7.380 50 30 KKEALN Cc1c(Br)c(O)c(Br)c(O)c1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003113194 552289888 /nfs/dbraw/zinc/28/98/88/552289888.db2.gz WOOIBJDBBYJBLJ-MWRNPHMMSA-N 0 2 571.052 7.797 50 30 KKEALN Cc1c(Br)c(O)c(Br)c(O)c1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000003113784 552290217 /nfs/dbraw/zinc/29/02/17/552290217.db2.gz DYFGWOGJLPIKRU-MWRNPHMMSA-N 0 2 571.052 7.797 50 30 KKEALN CC(=O)c1ccc(NC(=O)CSc2nc3ccc(N=Cc4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 ZINC000003663958 552408371 /nfs/dbraw/zinc/40/83/71/552408371.db2.gz RGGZFHYEQOBKAL-BRJLIKDPSA-N 0 2 506.565 5.594 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000003669738 552410665 /nfs/dbraw/zinc/41/06/65/552410665.db2.gz HAEARVJRGZVNOH-QFIPXVFZSA-N 0 2 552.033 5.380 50 30 KKEALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)N(CCC#N)c1ccccc1 ZINC000006141947 552542964 /nfs/dbraw/zinc/54/29/64/552542964.db2.gz IHBBNXZEZXBEED-KRWDZBQOSA-N 0 2 546.432 5.286 50 30 KKEALN CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006212950 552570712 /nfs/dbraw/zinc/57/07/12/552570712.db2.gz QRZCTDCDDZWZSA-HSZRJFAPSA-N 0 2 593.639 5.558 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000006460369 552590261 /nfs/dbraw/zinc/59/02/61/552590261.db2.gz CYMWAFGYYDZLJK-LMAJSVEBSA-N 0 2 552.324 5.382 50 30 KKEALN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008383319 552986230 /nfs/dbraw/zinc/98/62/30/552986230.db2.gz DVNJTYILLJFMSO-HSZRJFAPSA-N 0 2 612.491 7.805 50 30 KKEALN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nnc(SCc3cccc4ccccc43)s2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008441773 553042200 /nfs/dbraw/zinc/04/22/00/553042200.db2.gz NZLIELVKFCBAIA-MHZLTWQESA-N 0 2 644.561 8.820 50 30 KKEALN O=C(CC1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771318 553141298 /nfs/dbraw/zinc/14/12/98/553141298.db2.gz GUKYFUKEGPHIAQ-NYARCVKBSA-N 0 2 537.472 6.678 50 30 KKEALN O=C(C[C@@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771318 553141300 /nfs/dbraw/zinc/14/13/00/553141300.db2.gz GUKYFUKEGPHIAQ-NYARCVKBSA-N 0 2 537.472 6.678 50 30 KKEALN COc1ccc(/C=N/n2cc(-c3ccccc3)nc2/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000008856872 553167755 /nfs/dbraw/zinc/16/77/55/553167755.db2.gz OGFAGFGHVOKOIL-DNDOVNLQSA-N 0 2 554.242 6.422 50 30 KKEALN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@H]1c1ccc(OC)cc1 ZINC000008970125 553195010 /nfs/dbraw/zinc/19/50/10/553195010.db2.gz QCBJOMIVFBYXRN-JPQMRUPTSA-N 0 2 529.080 7.830 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009110980 553210137 /nfs/dbraw/zinc/21/01/37/553210137.db2.gz STZHJULUEGBVJZ-JSQHHSATSA-N 0 2 509.480 5.905 50 30 KKEALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000009259634 553228017 /nfs/dbraw/zinc/22/80/17/553228017.db2.gz OTAFLMVNWPWLLN-RGVLZGJSSA-N 0 2 504.999 5.226 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2ccncc2)o1 ZINC000009411978 553257609 /nfs/dbraw/zinc/25/76/09/553257609.db2.gz JNBCFGIUVWLQOZ-IBGZPJMESA-N 0 2 508.556 5.049 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846453 553311817 /nfs/dbraw/zinc/31/18/17/553311817.db2.gz LSJJVLANECZNQW-QPRQTZNDSA-N 0 2 513.541 5.875 50 30 KKEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846453 553311818 /nfs/dbraw/zinc/31/18/18/553311818.db2.gz LSJJVLANECZNQW-QPRQTZNDSA-N 0 2 513.541 5.875 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009846482 553311849 /nfs/dbraw/zinc/31/18/49/553311849.db2.gz ZVVSJBUJRAZYMJ-JVEWKGNHSA-N 0 2 522.026 5.677 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009846482 553311850 /nfs/dbraw/zinc/31/18/50/553311850.db2.gz ZVVSJBUJRAZYMJ-JVEWKGNHSA-N 0 2 522.026 5.677 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000017777944 553599638 /nfs/dbraw/zinc/59/96/38/553599638.db2.gz UKWMYKCAUUUUCA-HSZRJFAPSA-N 0 2 596.042 5.629 50 30 KKEALN O=S(=O)(Oc1ccc2ccccc2c1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc1-2 ZINC000094815667 553697772 /nfs/dbraw/zinc/69/77/72/553697772.db2.gz KLLXAZIVRXBUDO-UHFFFAOYSA-N 0 2 607.665 6.735 50 30 KKEALN Cc1c(/N=C/c2cc(Cl)cc(Cl)c2O)cc2c(c1/N=C/c1cc(Cl)cc(Cl)c1O)C(C)(C)CC2(C)C ZINC000095742733 553712415 /nfs/dbraw/zinc/71/24/15/553712415.db2.gz BNTPLNHCQGBALW-QNIRRPGASA-N 0 2 564.340 9.480 50 30 KKEALN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)cc1Cl ZINC000096115198 553725674 /nfs/dbraw/zinc/72/56/74/553725674.db2.gz LFIFDWZNHVLGIQ-NRFANRHFSA-N 0 2 520.965 6.175 50 30 biogenic KKEALN CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000096287849 553738870 /nfs/dbraw/zinc/73/88/70/553738870.db2.gz GLHPGZLPYRNVAR-SKCUWOTOSA-N 0 2 510.546 5.405 50 30 KKEALN CCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000097951396 553808899 /nfs/dbraw/zinc/80/88/99/553808899.db2.gz YWUUROIZFQFVPY-UHFFFAOYSA-N 0 2 515.670 5.818 50 30 KKEALN COc1cc(Br)c(Br)c(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000097958502 553855152 /nfs/dbraw/zinc/85/51/52/553855152.db2.gz HTHVHCYOHSUDMZ-NSKAYECMSA-N 0 2 546.215 6.807 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960247 553869462 /nfs/dbraw/zinc/86/94/62/553869462.db2.gz DFZDTDJCOSLGIS-ZZYMYVOLSA-N 0 2 629.657 6.102 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960247 553869464 /nfs/dbraw/zinc/86/94/64/553869464.db2.gz DFZDTDJCOSLGIS-ZZYMYVOLSA-N 0 2 629.657 6.102 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960248 553869589 /nfs/dbraw/zinc/86/95/89/553869589.db2.gz DFZDTDJCOSLGIS-GQSCCLOSSA-N 0 2 629.657 6.102 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960248 553869593 /nfs/dbraw/zinc/86/95/93/553869593.db2.gz DFZDTDJCOSLGIS-GQSCCLOSSA-N 0 2 629.657 6.102 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960262 553869693 /nfs/dbraw/zinc/86/96/93/553869693.db2.gz LJKMIHAFWNMXPE-VFPKNACXSA-N 0 2 579.650 5.223 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960262 553869696 /nfs/dbraw/zinc/86/96/96/553869696.db2.gz LJKMIHAFWNMXPE-VFPKNACXSA-N 0 2 579.650 5.223 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960348 553870692 /nfs/dbraw/zinc/87/06/92/553870692.db2.gz NURZCFIVXJNFHD-YYPLBKOFSA-N 0 2 580.062 5.464 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960348 553870693 /nfs/dbraw/zinc/87/06/93/553870693.db2.gz NURZCFIVXJNFHD-YYPLBKOFSA-N 0 2 580.062 5.464 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000097960370 553871020 /nfs/dbraw/zinc/87/10/20/553871020.db2.gz WCIMUEYWJVFTGG-QIPXUYOGSA-N 0 2 589.714 5.864 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000097960370 553871024 /nfs/dbraw/zinc/87/10/24/553871024.db2.gz WCIMUEYWJVFTGG-QIPXUYOGSA-N 0 2 589.714 5.864 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960375 553871079 /nfs/dbraw/zinc/87/10/79/553871079.db2.gz ATHRETNGGMDIML-CALDVZBHSA-N 0 2 566.079 6.076 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960375 553871081 /nfs/dbraw/zinc/87/10/81/553871081.db2.gz ATHRETNGGMDIML-CALDVZBHSA-N 0 2 566.079 6.076 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960384 553871109 /nfs/dbraw/zinc/87/11/09/553871109.db2.gz HJRRPGNCAORNMG-FPVUOMKESA-N 0 2 561.660 5.431 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960384 553871111 /nfs/dbraw/zinc/87/11/11/553871111.db2.gz HJRRPGNCAORNMG-FPVUOMKESA-N 0 2 561.660 5.431 50 30 KKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Br)c1 ZINC000097960753 553873358 /nfs/dbraw/zinc/87/33/58/553873358.db2.gz ZRBFSKZZKUATOL-OKPNVDCHSA-N 0 2 528.859 6.263 50 30 KKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Br)c1 ZINC000097960753 553873361 /nfs/dbraw/zinc/87/33/61/553873361.db2.gz ZRBFSKZZKUATOL-OKPNVDCHSA-N 0 2 528.859 6.263 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/CC(O)C/N=C/c1cc(Br)cc(Br)c1O ZINC000097965291 553904151 /nfs/dbraw/zinc/90/41/51/553904151.db2.gz BMNHEHPCQYUJPM-WFEWZNOJSA-N 0 2 613.926 5.047 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Br)cc1 ZINC000097969260 553938784 /nfs/dbraw/zinc/93/87/84/553938784.db2.gz QZMURKYLBAEDHH-LMAJSVEBSA-N 0 2 586.223 6.236 50 30 KKEALN CCCCCCCOc1ccc(-c2nc3sc(-c4ccc(OCCCCCCC)cc4)nc3s2)cc1 ZINC000098044651 554129220 /nfs/dbraw/zinc/12/92/20/554129220.db2.gz SXAGFWXJJTYLPR-UHFFFAOYSA-N 0 2 522.780 9.785 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046485 554139709 /nfs/dbraw/zinc/13/97/09/554139709.db2.gz GVQIFQORRLGGOW-VWLOTQADSA-N 0 2 644.577 8.238 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000098046501 554139725 /nfs/dbraw/zinc/13/97/25/554139725.db2.gz QETLVDXQCGNAFE-QFIPXVFZSA-N 0 2 613.048 6.323 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)cc1 ZINC000100012351 554181031 /nfs/dbraw/zinc/18/10/31/554181031.db2.gz BXQMAJQQLBHYDU-KBVBXEEASA-N 0 2 544.265 8.803 50 30 KKEALN Cc1ccc2[nH]c(-c3cc(N=Cc4cc(I)cc(I)c4O)ccc3O)nc2c1 ZINC000100033387 554187355 /nfs/dbraw/zinc/18/73/55/554187355.db2.gz KOORXRCFBXCLGD-YSURURNPSA-N 0 2 595.178 5.909 50 30 KKEALN Cc1ccc2nc(-c3cc(N=Cc4cc(I)cc(I)c4O)ccc3O)[nH]c2c1 ZINC000100033387 554187357 /nfs/dbraw/zinc/18/73/57/554187357.db2.gz KOORXRCFBXCLGD-YSURURNPSA-N 0 2 595.178 5.909 50 30 KKEALN CCN=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092337 554212664 /nfs/dbraw/zinc/21/26/64/554212664.db2.gz VYPHNTBTYYCSMB-OAHLLOKOSA-N 0 2 538.787 5.720 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000100331882 554314028 /nfs/dbraw/zinc/31/40/28/554314028.db2.gz NDRIKWDYFCQXPW-HRDREGIBSA-N 0 2 567.379 5.491 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\N=C\c3ccc(OC)c(OC(=O)c4cccc5ccccc54)c3)NC2=O)cc1 ZINC000059222136 554385534 /nfs/dbraw/zinc/38/55/34/554385534.db2.gz BFIUJYRRFJETMB-ICLYNSGKSA-N 0 2 582.638 5.027 50 30 KKEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(OC)c(OC(=O)c4cccc5ccccc54)c3)NC2=O)cc1 ZINC000059222136 554385536 /nfs/dbraw/zinc/38/55/36/554385536.db2.gz BFIUJYRRFJETMB-ICLYNSGKSA-N 0 2 582.638 5.027 50 30 KKEALN O=C1C(=NNc2ccc(Oc3ccccc3)cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000100512271 554408685 /nfs/dbraw/zinc/40/86/85/554408685.db2.gz IUFKCMDAFZAELG-PJJLUWSFSA-N 0 2 515.598 6.821 50 30 KKEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000100677211 554444193 /nfs/dbraw/zinc/44/41/93/554444193.db2.gz OVVOIUDJPYTSCC-LJQANCHMSA-N 0 2 549.407 6.165 50 30 KKEALN Oc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1-c1nc2ccccc2s1 ZINC000100812893 554475454 /nfs/dbraw/zinc/47/54/54/554475454.db2.gz WIYGTLSXYFERNI-AUEPDCJTSA-N 0 2 504.203 6.650 50 30 KKEALN O=C(C[C@H]1S/C(=N/N=C/c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 ZINC000100844068 554490564 /nfs/dbraw/zinc/49/05/64/554490564.db2.gz KVVJBHCZWDXPFH-ZMDMETAQSA-N 0 2 523.412 5.022 50 30 KKEALN Cc1cc2nc(-c3cc(/N=C\c4cc(Br)cc(I)c4O)ccc3O)oc2cc1C ZINC000100954579 554538663 /nfs/dbraw/zinc/53/86/63/554538663.db2.gz UYFMMQYWAUSUIX-MRUKODCESA-N 0 2 563.189 6.641 50 30 KKEALN O=[N+]([O-])c1cccc(CN=Nc2nc(OC(C(F)(F)F)C(F)(F)F)nc(N(c3ccccc3)c3ccccc3)n2)c1O ZINC000068572840 554539738 /nfs/dbraw/zinc/53/97/38/554539738.db2.gz IDZJESXQUULSIQ-HIWRWHBISA-N 0 2 593.444 6.273 50 30 KKEALN Cc1c2ccccc2oc1C(=O)N1CCN(C[C@@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102641370 554990744 /nfs/dbraw/zinc/99/07/44/554990744.db2.gz UVOHGMMKQYDUNP-JGCGQSQUSA-N 0 2 548.687 5.929 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102866511 555095806 /nfs/dbraw/zinc/09/58/06/555095806.db2.gz NSMKAMPIHBGLHL-TXTDGAROSA-N 0 2 513.634 5.940 50 30 KKEALN Cc1nn(-c2nc3ccccc3s2)c2c1[C@@H](c1cc(Br)c(O)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000102935404 555162783 /nfs/dbraw/zinc/16/27/83/555162783.db2.gz BQDMVJHCYMRLPZ-HXUWFJFHSA-N 0 2 586.309 6.586 50 30 KKEALN C=CCOc1ccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)[N@H+]3C=Cc4ccccc4[C@@H]3[C@@]23c2ccccc2NC3=O)cc1 ZINC000101307814 571361291 /nfs/dbraw/zinc/36/12/91/571361291.db2.gz VKCOTEQNVXYKJP-ZULBXXEESA-N 0 2 532.640 5.965 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000112243495 571435508 /nfs/dbraw/zinc/43/55/08/571435508.db2.gz LOLGQRWXFRJTLZ-QFIPXVFZSA-N 0 2 556.427 5.281 50 30 KKEALN O=C(C[C@@H]1SC(=Nc2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000112243495 571435509 /nfs/dbraw/zinc/43/55/09/571435509.db2.gz LOLGQRWXFRJTLZ-QFIPXVFZSA-N 0 2 556.427 5.281 50 30 KKEALN Oc1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c(O)c1Br ZINC000150351450 571462260 /nfs/dbraw/zinc/46/22/60/571462260.db2.gz TXUNGPOIRBGQIR-PGGKNCGUSA-N 0 2 614.031 6.786 50 30 KKEALN Cc1c(Cl)c(C)c(/C=N/c2ccc(Cc3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)cc3)cc2)c(O)c1Br ZINC000150352602 571462602 /nfs/dbraw/zinc/46/26/02/571462602.db2.gz ADPVWAOZCFKHHS-QZNRPPMOSA-N 0 2 689.275 10.255 50 30 KKEALN CSc1nc2ccc(NC(=O)CSc3nc4ccc(/N=C/c5cc(Br)c(O)c(Br)c5)cc4s3)cc2s1 ZINC000150358643 571463614 /nfs/dbraw/zinc/46/36/14/571463614.db2.gz ITNKXJLNRQBBIL-YPXUMCKCSA-N 0 2 680.494 8.340 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000150433065 571494550 /nfs/dbraw/zinc/49/45/50/571494550.db2.gz ZYZIQJPQVZUCFM-JOCHJYFZSA-N 0 2 650.905 6.627 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000150447145 571501112 /nfs/dbraw/zinc/50/11/12/571501112.db2.gz DXCCCYBYGDXQKC-JOCHJYFZSA-N 0 2 660.911 6.083 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000150600503 571522551 /nfs/dbraw/zinc/52/25/51/571522551.db2.gz SEXQYTHSXJHLGB-SANMLTNESA-N 0 2 628.663 6.822 50 30 KKEALN C=C(C)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccc(OC)c(O)c5)oc4c32)cc1OC ZINC000217617843 571601821 /nfs/dbraw/zinc/60/18/21/571601821.db2.gz LBRJLXKPXIYOQQ-GOSISDBHSA-N 0 2 530.529 5.284 50 30 biogenic KKEALN Cc1cc(C)c(NC(=O)CC2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4c(C)cc(C)cc4C)SC3=Nc3ccccc3)C2=O)c(C)c1 ZINC000252631763 572271484 /nfs/dbraw/zinc/27/14/84/572271484.db2.gz VMFQBYVWDGPDSG-LQFQNGICSA-N 0 2 789.040 8.938 50 30 KKEALN Cc1cc(C)c(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4c(C)cc(C)cc4C)SC3=Nc3ccccc3)C2=O)c(C)c1 ZINC000252631763 572271485 /nfs/dbraw/zinc/27/14/85/572271485.db2.gz VMFQBYVWDGPDSG-LQFQNGICSA-N 0 2 789.040 8.938 50 30 KKEALN Cc1cc(C)c(NC(=O)CC2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4c(C)cc(C)cc4C)SC3=Nc3ccccc3)C2=O)c(C)c1 ZINC000252631767 572271491 /nfs/dbraw/zinc/27/14/91/572271491.db2.gz VMFQBYVWDGPDSG-TYHGNQNSSA-N 0 2 789.040 8.938 50 30 KKEALN Cc1cc(C)c(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4c(C)cc(C)cc4C)SC3=Nc3ccccc3)C2=O)c(C)c1 ZINC000252631767 572271492 /nfs/dbraw/zinc/27/14/92/572271492.db2.gz VMFQBYVWDGPDSG-TYHGNQNSSA-N 0 2 789.040 8.938 50 30 KKEALN COc1cc(-c2ccc(N=Cc3cc(I)cc(I)c3O)c(OC)c2)ccc1N=Cc1cc(I)cc(I)c1O ZINC000252640949 572272346 /nfs/dbraw/zinc/27/23/46/572272346.db2.gz YYIUTKFMFDKCPY-UHFFFAOYSA-N 0 2 956.094 8.702 50 30 KKEALN COc1cccc(NC2=C3NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]4(C)Oc5c(c(c(c(O)c5C)C3=O)C2=O)C4=O)c1 ZINC000253387615 572282537 /nfs/dbraw/zinc/28/25/37/572282537.db2.gz FZGBMGVZTSXDFW-CFMWXENESA-N 0 2 816.901 5.079 50 30 KKEALN COc1cccc(N=C2C(=O)c3c4c5c(C)c(O)c3C(=O)C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O5)C4=O)c1 ZINC000253387615 572282538 /nfs/dbraw/zinc/28/25/38/572282538.db2.gz FZGBMGVZTSXDFW-CFMWXENESA-N 0 2 816.901 5.079 50 30 KKEALN C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 ZINC000253412387 572288040 /nfs/dbraw/zinc/28/80/40/572288040.db2.gz QVQQZFDSZCCDHR-LJQANCHMSA-N 0 2 518.949 6.224 50 30 KKEALN CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000101055242 1069768711 /nfs/dbraw/zinc/76/87/11/1069768711.db2.gz KLGWFBUHDHGZAW-XAIAHCSRSA-N 0 2 585.208 6.098 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(-c3ccc(F)cc3)o2)c(C)c1 ZINC000254505140 1072860157 /nfs/dbraw/zinc/86/01/57/1072860157.db2.gz UHXWYJLGRKVHHW-UHFFFAOYSA-N 0 2 508.531 5.858 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2C[C@H](c3ccccc3)Oc3ccccc32)c(C)c1 ZINC000254633521 1072869238 /nfs/dbraw/zinc/86/92/38/1072869238.db2.gz ZVBJCLMGFNMNSC-MUUNZHRXSA-N 0 2 542.617 6.352 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)[C@H](C#N)C(N)=O ZINC000001203789 1072890046 /nfs/dbraw/zinc/89/00/46/1072890046.db2.gz STVKGXUKYGKAFO-PXNSSMCTSA-N 0 2 587.297 5.292 50 30 KKEALN N#C[C@@H](C(N)=O)[C@H](c1c(-c2ccccc2)[nH]n(-c2ncc(-c3ccccc3)s2)c1=O)c1ccc(Br)cc1 ZINC000000827885 551545456 /nfs/dbraw/zinc/54/54/56/551545456.db2.gz WDJJNDKORIKLCU-FYYLOGMGSA-N 0 2 570.472 5.888 50 30 KKEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000001087295 551606634 /nfs/dbraw/zinc/60/66/34/551606634.db2.gz QLCSZHOXWNOXHE-FGZHOGPDSA-N 0 2 520.412 5.367 50 30 KKEALN CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1 ZINC000001532104 551684024 /nfs/dbraw/zinc/68/40/24/551684024.db2.gz INISTDXBRIBGOC-DNQXCXABSA-N 0 2 502.920 7.396 50 30 in-vitro KKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4cccc(I)c4)nc3c2)c1O ZINC000001947794 551735166 /nfs/dbraw/zinc/73/51/66/551735166.db2.gz WZIYUUFCJFISFB-MUFRIFMGSA-N 0 2 575.362 7.055 50 30 KKEALN C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000002125490 551771838 /nfs/dbraw/zinc/77/18/38/551771838.db2.gz MEJUCWBMUPOXPI-SFQUDFHCSA-N 0 2 501.297 5.197 50 30 KKEALN C=CCc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002303817 551808558 /nfs/dbraw/zinc/80/85/58/551808558.db2.gz COQAGZBKXXELFM-BWAHOGKJSA-N 0 2 525.992 5.973 50 30 KKEALN CCCCCCCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 ZINC000002291074 552088137 /nfs/dbraw/zinc/08/81/37/552088137.db2.gz ZLZXTHVSAWOKBX-UHFFFAOYSA-N 0 2 539.701 7.905 50 30 KKEALN COc1ccc(-c2csc([C@@H](C#N)C(=O)C3CCN(S(=O)(=O)c4c(C)c(C)cc(C)c4C)CC3)n2)cc1OC ZINC000002659606 552149989 /nfs/dbraw/zinc/14/99/89/552149989.db2.gz QUBPHIZJXDMXJS-QHCPKHFHSA-N 0 2 567.733 5.338 50 30 KKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc(Br)c(O)c(Br)c1 ZINC000002911626 552214620 /nfs/dbraw/zinc/21/46/20/552214620.db2.gz PVPIZGVQQJKNAY-QHCPKHFHSA-N 0 2 527.256 7.380 50 30 KKEALN Cc1cccc2oc(-c3ccc(/N=C/c4c(C)c(Br)c(O)c(Br)c4O)cc3)nc21 ZINC000003661620 552407510 /nfs/dbraw/zinc/40/75/10/552407510.db2.gz PABVBNKWUUKQSE-KIBLKLHPSA-N 0 2 516.189 6.798 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2OCCOCCOCCOc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2O)c1 ZINC000004015255 552426551 /nfs/dbraw/zinc/42/65/51/552426551.db2.gz ZTYAPKGRZQIRPO-WXGDAXOSSA-N 0 2 630.610 5.906 50 30 KKEALN Oc1cc(/N=C/c2cc(Br)c(O)c(Br)c2O)ccc1-c1nc2ccccc2s1 ZINC000004017842 552428810 /nfs/dbraw/zinc/42/88/10/552428810.db2.gz LKWXFQQTGKTKBL-NUGSKGIGSA-N 0 2 520.202 6.356 50 30 KKEALN COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc(OC)cc3)c2)cc1 ZINC000006146418 552547903 /nfs/dbraw/zinc/54/79/03/552547903.db2.gz JJTVRWTWVDHXFA-UHFFFAOYSA-N 0 2 566.035 6.047 50 30 KKEALN COc1ccc(Nc2nc(=NN=Cc3cc(Cl)cc(Cl)c3O)nc(NCc3ccco3)[nH]2)cc1 ZINC000006156939 552552517 /nfs/dbraw/zinc/55/25/17/552552517.db2.gz CONRFRGMWNQKOQ-KBKYJPHKSA-N 0 2 500.346 5.287 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000006460379 552590297 /nfs/dbraw/zinc/59/02/97/552590297.db2.gz HATHOCPLMFWNTF-VOCPSOEZSA-N 0 2 552.324 5.382 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)SC2=Nc2ccccc2)C1=O)Nc1ccccc1F ZINC000008384817 552990101 /nfs/dbraw/zinc/99/01/01/552990101.db2.gz DQEZFJRWEWFBBK-ACHIHNKUSA-N 0 2 740.858 7.366 50 30 KKEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)SC2=Nc2ccccc2)C1=O)Nc1ccccc1F ZINC000008384817 552990105 /nfs/dbraw/zinc/99/01/05/552990105.db2.gz DQEZFJRWEWFBBK-ACHIHNKUSA-N 0 2 740.858 7.366 50 30 KKEALN CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1 ZINC000008397858 552997854 /nfs/dbraw/zinc/99/78/54/552997854.db2.gz VDPJAAUEUBWIOZ-YUNQNTEUSA-N 0 2 524.618 6.358 50 30 KKEALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)nc(OC)n1 ZINC000008427376 553019841 /nfs/dbraw/zinc/01/98/41/553019841.db2.gz IRNRUQGIONACQY-UHFFFAOYSA-N 0 2 649.464 5.157 50 30 KKEALN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@H]3c1ccccc1)c1ccc(C)cc1 ZINC000008970202 553195016 /nfs/dbraw/zinc/19/50/16/553195016.db2.gz FNSYLHLKMMOPLN-SWFHDVFKSA-N 0 2 511.585 6.813 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 ZINC000009310128 553238698 /nfs/dbraw/zinc/23/86/98/553238698.db2.gz OZTRAEDZTGSMAI-INIZCTEOSA-N 0 2 510.196 5.995 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)[C@H]2c2cccnc2)o1 ZINC000009350543 553245274 /nfs/dbraw/zinc/24/52/74/553245274.db2.gz QERJUCWSYMVUBK-IBGZPJMESA-N 0 2 508.556 5.049 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009601476 553286602 /nfs/dbraw/zinc/28/66/02/553286602.db2.gz JWHGREDLQDDNSF-FJOMVMCCSA-N 0 2 521.570 5.114 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009601476 553286605 /nfs/dbraw/zinc/28/66/05/553286605.db2.gz JWHGREDLQDDNSF-FJOMVMCCSA-N 0 2 521.570 5.114 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849766 553312413 /nfs/dbraw/zinc/31/24/13/553312413.db2.gz WZOBUJXDAISFHQ-SUYRBLAESA-N 0 2 517.607 5.032 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849766 553312415 /nfs/dbraw/zinc/31/24/15/553312415.db2.gz WZOBUJXDAISFHQ-SUYRBLAESA-N 0 2 517.607 5.032 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009850790 553312798 /nfs/dbraw/zinc/31/27/98/553312798.db2.gz JDJBMZZEDLBTQV-KUEVPICXSA-N 0 2 517.960 6.519 50 30 KKEALN O=C(C[C@@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009850790 553312800 /nfs/dbraw/zinc/31/28/00/553312800.db2.gz JDJBMZZEDLBTQV-KUEVPICXSA-N 0 2 517.960 6.519 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(C)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009850511 553312858 /nfs/dbraw/zinc/31/28/58/553312858.db2.gz OGTHCIWSYOEDIL-IOYDYCAWSA-N 0 2 508.043 5.860 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009850511 553312859 /nfs/dbraw/zinc/31/28/59/553312859.db2.gz OGTHCIWSYOEDIL-IOYDYCAWSA-N 0 2 508.043 5.860 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851018 553312936 /nfs/dbraw/zinc/31/29/36/553312936.db2.gz BIESQUAREPBKBA-FJOMVMCCSA-N 0 2 524.042 5.560 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851018 553312939 /nfs/dbraw/zinc/31/29/39/553312939.db2.gz BIESQUAREPBKBA-FJOMVMCCSA-N 0 2 524.042 5.560 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl ZINC000009850871 553313016 /nfs/dbraw/zinc/31/30/16/553313016.db2.gz KXPKHSYTYWAFAF-AOKXBXCXSA-N 0 2 511.962 5.368 50 30 KKEALN O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1ccccc1Cl ZINC000009850871 553313018 /nfs/dbraw/zinc/31/30/18/553313018.db2.gz KXPKHSYTYWAFAF-AOKXBXCXSA-N 0 2 511.962 5.368 50 30 KKEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000009891819 553314333 /nfs/dbraw/zinc/31/43/33/553314333.db2.gz NPLCQDBAFOPPPP-KOEQRZSOSA-N 0 2 512.562 5.068 50 30 KKEALN COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4ccccc4C)C3=O)n2)cc1 ZINC000012275892 553356180 /nfs/dbraw/zinc/35/61/80/553356180.db2.gz VLIOTLHMVKCZJU-RMLRFSFXSA-N 0 2 512.551 5.254 50 30 KKEALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000012436734 553366276 /nfs/dbraw/zinc/36/62/76/553366276.db2.gz VRGGZEBHGMFYOJ-HZHRSRAPSA-N 0 2 526.662 5.870 50 30 KKEALN O=C(/C(=C/c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2[nH]1)c1cccs1 ZINC000012564289 553396016 /nfs/dbraw/zinc/39/60/16/553396016.db2.gz BBIAUVLGTPVPOC-WQLSENKSSA-N 0 2 504.203 6.279 50 30 KKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 ZINC000013986006 553498820 /nfs/dbraw/zinc/49/88/20/553498820.db2.gz PBDUWXOJFYFJEK-OAHLLOKOSA-N 0 2 514.430 5.082 50 30 KKEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 ZINC000013986006 553498825 /nfs/dbraw/zinc/49/88/25/553498825.db2.gz PBDUWXOJFYFJEK-OAHLLOKOSA-N 0 2 514.430 5.082 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000016805239 553582819 /nfs/dbraw/zinc/58/28/19/553582819.db2.gz ULTQXMVLTFUQKX-HXUWFJFHSA-N 0 2 518.422 6.115 50 30 KKEALN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000096287848 553738907 /nfs/dbraw/zinc/73/89/07/553738907.db2.gz GLHPGZLPYRNVAR-DFHRPNOPSA-N 0 2 510.546 5.405 50 30 KKEALN C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OCC ZINC000097958184 553852109 /nfs/dbraw/zinc/85/21/09/553852109.db2.gz FRBUTCWVHCHRMH-KQWNVCNZSA-N 0 2 670.354 7.303 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960255 553869494 /nfs/dbraw/zinc/86/94/94/553869494.db2.gz BDLIEDGDIIUMNC-MEXAFARESA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960255 553869497 /nfs/dbraw/zinc/86/94/97/553869497.db2.gz BDLIEDGDIIUMNC-MEXAFARESA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960275 553869948 /nfs/dbraw/zinc/86/99/48/553869948.db2.gz FWHVFSUQUMRLHI-PYMNRZMWSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960275 553869949 /nfs/dbraw/zinc/86/99/49/553869949.db2.gz FWHVFSUQUMRLHI-PYMNRZMWSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960306 553870181 /nfs/dbraw/zinc/87/01/81/553870181.db2.gz FDHCGPIIKWHRAT-MEXAFARESA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960306 553870183 /nfs/dbraw/zinc/87/01/83/553870183.db2.gz FDHCGPIIKWHRAT-MEXAFARESA-N 0 2 566.079 5.728 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960359 553870611 /nfs/dbraw/zinc/87/06/11/553870611.db2.gz YRPQVKUQRNFMPX-IMEPGBNMSA-N 0 2 559.688 5.855 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960359 553870613 /nfs/dbraw/zinc/87/06/13/553870613.db2.gz YRPQVKUQRNFMPX-IMEPGBNMSA-N 0 2 559.688 5.855 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960376 553871013 /nfs/dbraw/zinc/87/10/13/553871013.db2.gz ATHRETNGGMDIML-MEXAFARESA-N 0 2 566.079 6.076 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960376 553871017 /nfs/dbraw/zinc/87/10/17/553871017.db2.gz ATHRETNGGMDIML-MEXAFARESA-N 0 2 566.079 6.076 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960360 553871104 /nfs/dbraw/zinc/87/11/04/553871104.db2.gz YRPQVKUQRNFMPX-PYMNRZMWSA-N 0 2 559.688 5.855 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960360 553871107 /nfs/dbraw/zinc/87/11/07/553871107.db2.gz YRPQVKUQRNFMPX-PYMNRZMWSA-N 0 2 559.688 5.855 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960391 553871291 /nfs/dbraw/zinc/87/12/91/553871291.db2.gz DVHVFEIEEWJJMX-IOYDYCAWSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960391 553871294 /nfs/dbraw/zinc/87/12/94/553871294.db2.gz DVHVFEIEEWJJMX-IOYDYCAWSA-N 0 2 540.041 5.526 50 30 KKEALN N#Cc1ccccc1COc1ccc(Br)cc1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000097960826 553873702 /nfs/dbraw/zinc/87/37/02/553873702.db2.gz UTELARKNMJKWQX-KEBDBYFISA-N 0 2 546.333 5.135 50 30 KKEALN Cc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4ccc(Oc5ccccc5)cc4)C3=O)n2)cc1 ZINC000097965388 553904528 /nfs/dbraw/zinc/90/45/28/553904528.db2.gz QGJCRLDUHGWKDN-BNIPGBBVSA-N 0 2 529.625 7.130 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1nc(-c2ccccc2)c(-c2ccccc2)n1/N=C/c1ccccc1 ZINC000097966336 553908086 /nfs/dbraw/zinc/90/80/86/553908086.db2.gz AQEBDDSQDJYGID-CATOXKTQSA-N 0 2 600.314 8.081 50 30 KKEALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000033353475 553925367 /nfs/dbraw/zinc/92/53/67/553925367.db2.gz IEFZXWFGKOYVCK-FKHPOCDDSA-N 0 2 522.262 6.464 50 30 KKEALN C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000097976808 553972863 /nfs/dbraw/zinc/97/28/63/553972863.db2.gz HNBBVLDGYUIXJU-KYJUHHDHSA-N 0 2 731.636 5.992 50 30 KKEALN Cc1cccc2c3nnc(N=NCc4c(Br)cc(Br)c(O)c4Br)nc3[nH]c21 ZINC000097997110 554039974 /nfs/dbraw/zinc/03/99/74/554039974.db2.gz HHMLIYTUDWRWLO-MPUCSWFWSA-N 0 2 555.028 5.254 50 30 KKEALN CC(C)(C)c1ccc(C(=O)Nc2ccc(/N=C/c3cc(Cc4ccccc4Cl)cc([N+](=O)[O-])c3O)cc2)cc1 ZINC000097997805 554040497 /nfs/dbraw/zinc/04/04/97/554040497.db2.gz AKNUAQODAYTGTK-HNSNBQBZSA-N 0 2 542.035 7.845 50 30 KKEALN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=S)Nc1ccccc1)[C@@H]2c1ccc(Br)s1 ZINC000098044619 554129228 /nfs/dbraw/zinc/12/92/28/554129228.db2.gz MOAPDBBLNDDSFR-XMMPIXPASA-N 0 2 538.536 7.524 50 30 KKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000098044801 554129797 /nfs/dbraw/zinc/12/97/97/554129797.db2.gz NYZLFEYXFUWBDQ-UIOOFZCWSA-N 0 2 522.033 6.586 50 30 KKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc43)o2)n1 ZINC000098050564 554175276 /nfs/dbraw/zinc/17/52/76/554175276.db2.gz IAUMYAHNJDEZSL-LJQANCHMSA-N 0 2 518.023 6.339 50 30 KKEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc43)o2)n1 ZINC000098050564 554175280 /nfs/dbraw/zinc/17/52/80/554175280.db2.gz IAUMYAHNJDEZSL-LJQANCHMSA-N 0 2 518.023 6.339 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000100006163 554178287 /nfs/dbraw/zinc/17/82/87/554178287.db2.gz GZAIXMXJTDVSOM-SFTDATJTSA-N 0 2 524.831 6.012 50 30 KKEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000100006131 554178303 /nfs/dbraw/zinc/17/83/03/554178303.db2.gz QLCSZHOXWNOXHE-FCHUYYIVSA-N 0 2 520.412 5.367 50 30 KKEALN O=C1/C(=C\c2cc(Br)c(O)c(Br)c2)S/C(=N/c2ccccc2)N1C1CCCC1 ZINC000100074894 554203809 /nfs/dbraw/zinc/20/38/09/554203809.db2.gz IEFZXWFGKOYVCK-UQACLUTFSA-N 0 2 522.262 6.464 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000100172619 554239071 /nfs/dbraw/zinc/23/90/71/554239071.db2.gz DGZDHNMVKALEDN-FZWCJVCJSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000100172619 554239075 /nfs/dbraw/zinc/23/90/75/554239075.db2.gz DGZDHNMVKALEDN-FZWCJVCJSA-N 0 2 537.613 5.055 50 30 KKEALN C/C(=N\n1cc(-c2ccccc2)nc1/N=C/c1cc(Br)cc(Br)c1O)c1ccccc1 ZINC000100477321 554401124 /nfs/dbraw/zinc/40/11/24/554401124.db2.gz MMQUHDZNGUPWCL-WHRAKHKCSA-N 0 2 538.243 6.804 50 30 KKEALN COc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2(C1C(=O)CC(C)(C)CC1=O)C1C(=O)CC(C)(C)CC1=O ZINC000101450496 554775429 /nfs/dbraw/zinc/77/54/29/554775429.db2.gz JKEOYMUISRVMLO-UHFFFAOYSA-N 0 2 519.638 5.878 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(Br)cc1 ZINC000102882457 555110841 /nfs/dbraw/zinc/11/08/41/555110841.db2.gz OGJKMBVYOSHSCJ-IUKMQXEJSA-N 0 2 536.422 5.405 50 30 KKEALN O=C([O-])c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@H]4[C@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105295368 571392579 /nfs/dbraw/zinc/39/25/79/571392579.db2.gz JWJQKUXXLPEPJD-OUFPPPIKSA-N 0 2 511.625 7.393 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](CC)Sc1nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000105558205 571407537 /nfs/dbraw/zinc/40/75/37/571407537.db2.gz LOCPQVWYSLKLHK-HXUWFJFHSA-N 0 2 565.721 5.001 50 30 KKEALN CN(C)c1ccc(C(=NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccc(N(C)C)cc2)cc1 ZINC000105603939 571407843 /nfs/dbraw/zinc/40/78/43/571407843.db2.gz IKQYAUHHEBXJQZ-UHFFFAOYSA-N 0 2 532.691 5.359 50 30 KKEALN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc(O)c-3c(O)c(O)c2=O)cc1OC ZINC000108451036 571425505 /nfs/dbraw/zinc/42/55/05/571425505.db2.gz OOILVXIFJPWHBA-IBGZPJMESA-N 0 2 532.545 5.235 50 30 biogenic KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000150433128 571494470 /nfs/dbraw/zinc/49/44/70/571494470.db2.gz HBVCTDUPFCMFRJ-HSZRJFAPSA-N 0 2 630.487 6.282 50 30 KKEALN CCOC(=O)c1c(N=Cc2cc(Br)c(O)c(Br)c2O)sc2c1CCCC2 ZINC000242614851 572198738 /nfs/dbraw/zinc/19/87/38/572198738.db2.gz PKJIWSJIPHXNDV-UHFFFAOYSA-N 0 2 503.212 5.490 50 30 KKEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)SC3=Nc3ccccc3)C2=O)cc1 ZINC000252596065 572267064 /nfs/dbraw/zinc/26/70/64/572267064.db2.gz CGMNHHWLEWCBIA-AQOUDTPCSA-N 0 2 732.932 7.704 50 30 KKEALN Cc1ccc(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4ccc(C)cc4)SC3=Nc3ccccc3)C2=O)cc1 ZINC000252596065 572267065 /nfs/dbraw/zinc/26/70/65/572267065.db2.gz CGMNHHWLEWCBIA-AQOUDTPCSA-N 0 2 732.932 7.704 50 30 KKEALN Cc1ccc2oc(-c3ccc(N=Cc4cc(Br)cc(Br)c4O)cc3O)nc2c1 ZINC000252628794 572271012 /nfs/dbraw/zinc/27/10/12/572271012.db2.gz SYAFGPAMPAUXCG-UHFFFAOYSA-N 0 2 502.162 6.490 50 30 KKEALN COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(CCCCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)SC2=Nc2ccccc2)C1=O ZINC000252640602 572272379 /nfs/dbraw/zinc/27/23/79/572272379.db2.gz YVGKUEDVFMYQHG-TYHGNQNSSA-N 0 2 792.984 7.885 50 30 KKEALN COc1ccccc1NC(=O)C[C@H]1SC(=Nc2ccccc2)N(CCCCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3OC)SC2=Nc2ccccc2)C1=O ZINC000252640602 572272381 /nfs/dbraw/zinc/27/23/81/572272381.db2.gz YVGKUEDVFMYQHG-TYHGNQNSSA-N 0 2 792.984 7.885 50 30 KKEALN CCCCCCCCCCCCCCCCn1c2ccccc2nc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000252679933 572281434 /nfs/dbraw/zinc/28/14/34/572281434.db2.gz TXBSKHAJHWQOAB-UHFFFAOYSA-N 0 2 506.691 8.882 50 30 KKEALN COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253504159 572296483 /nfs/dbraw/zinc/29/64/83/572296483.db2.gz QEJFEIOBCOMMKR-QIYMVENDSA-N 0 2 609.720 5.041 50 30 KKEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000253533714 572299505 /nfs/dbraw/zinc/29/95/05/572299505.db2.gz QEJFEIOBCOMMKR-UAKNMCKCSA-N 0 2 609.720 5.041 50 30 KKEALN CCCCCOc1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1 ZINC000254738350 1072873822 /nfs/dbraw/zinc/87/38/22/1072873822.db2.gz VUEVSNSXWMQNRO-UHFFFAOYSA-N 0 2 512.588 5.419 50 30 KKEALN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000728521 551538890 /nfs/dbraw/zinc/53/88/90/551538890.db2.gz RATGILKHGUOGSA-HRFSGMKKSA-N 0 2 502.567 5.538 50 30 KKEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)s2)cc1 ZINC000000827881 551545568 /nfs/dbraw/zinc/54/55/68/551545568.db2.gz LHISBPNOHOGIMF-JOCHJYFZSA-N 0 2 520.412 5.576 50 30 KKEALN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc(Br)c(O)c(Br)c1 ZINC000000832954 551546599 /nfs/dbraw/zinc/54/65/99/551546599.db2.gz RRYQUVGGTRXHEV-UHFFFAOYSA-N 0 2 524.249 6.317 50 30 KKEALN N#Cc1c(/N=C/c2cc(Br)cc(Br)c2O)oc(-c2ccco2)c1-c1ccco1 ZINC000001057882 551600293 /nfs/dbraw/zinc/60/02/93/551600293.db2.gz NZTVWAURKBBJCH-YSURURNPSA-N 0 2 502.118 6.652 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Nc4ccc(C)cc4)ccc2-3)cc1 ZINC000001216365 551626562 /nfs/dbraw/zinc/62/65/62/551626562.db2.gz LOYXTSRKPJUCKY-UHFFFAOYSA-N 0 2 533.631 5.112 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccccc1 ZINC000001851750 551715619 /nfs/dbraw/zinc/71/56/19/551715619.db2.gz HTYLRAYWOXMZRF-UHFFFAOYSA-N 0 2 590.771 6.887 50 30 KKEALN CC(C)(C)c1ccc(C(=O)Nc2cccc(/N=C/c3cc(Cc4ccccc4)cc([N+](=O)[O-])c3O)c2)cc1 ZINC000001947774 551735107 /nfs/dbraw/zinc/73/51/07/551735107.db2.gz ZCAZXYJCUUJUJD-UZWMFBFFSA-N 0 2 507.590 7.192 50 30 KKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c1O ZINC000002056850 551740104 /nfs/dbraw/zinc/74/01/04/551740104.db2.gz HUXCEDKRGOSADU-FJEPWZHXSA-N 0 2 518.356 7.757 50 30 KKEALN Ic1cccc(-c2nc3cc(/N=C/c4ccc(OCc5ccccc5)cc4)ccc3o2)c1 ZINC000002067098 551745658 /nfs/dbraw/zinc/74/56/58/551745658.db2.gz AAJZAYMPKQJNNQ-STBIYBPSSA-N 0 2 530.365 7.429 50 30 KKEALN C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)c(Cl)c4)C3=O)o2)ccc1Cl ZINC000002125492 551771880 /nfs/dbraw/zinc/77/18/80/551771880.db2.gz MEJUCWBMUPOXPI-ATVHPVEESA-N 0 2 501.297 5.197 50 30 KKEALN CC1(C)CC(=O)C2=C(C1)N(c1cc(Cl)ccc1Cl)C1=C(C(=O)CC(C)(C)C1)C2c1cc(Cl)c(O)c(Cl)c1 ZINC000002177811 551783773 /nfs/dbraw/zinc/78/37/73/551783773.db2.gz KCSNUJJQXLJANH-UHFFFAOYSA-N 0 2 579.351 8.896 50 30 KKEALN Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 ZINC000002181398 551785036 /nfs/dbraw/zinc/78/50/36/551785036.db2.gz UUMXQTJCOLBZHX-OPEKNORGSA-N 0 2 513.000 6.353 50 30 KKEALN COc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4cc(OC)cc([N+](=O)[O-])c4O)cc3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000003083721 552285852 /nfs/dbraw/zinc/28/58/52/552285852.db2.gz WEUPSVQWWHBYHN-CMNXJCJSSA-N 0 2 542.504 6.100 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4cccc(OC(=O)c5cc([N+](=O)[O-])cc([N+](=O)[O-])c5)c4)ccc3O)nc2c1 ZINC000003113271 552289907 /nfs/dbraw/zinc/28/99/07/552289907.db2.gz SLXYTWMWZHMDRX-WKULSOCRSA-N 0 2 538.472 6.295 50 30 KKEALN Cc1ccc2nc(-c3cc(/N=C/c4ccc(C(=O)Oc5cc(Cl)ccc5Cl)cc4)ccc3O)oc2c1 ZINC000003139648 552294534 /nfs/dbraw/zinc/29/45/34/552294534.db2.gz AVDFKEYQJJDJHG-IBBHUPRXSA-N 0 2 517.368 7.785 50 30 KKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O ZINC000004090231 552434966 /nfs/dbraw/zinc/43/49/66/552434966.db2.gz YALIYZAXQZVOLG-NDZAJKAJSA-N 0 2 532.564 6.009 50 30 KKEALN O=C(Nc1ccc(Cl)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1 ZINC000006146971 552548649 /nfs/dbraw/zinc/54/86/49/552548649.db2.gz QOHDHDARQBPGFU-UHFFFAOYSA-N 0 2 574.873 7.336 50 30 KKEALN O=S(=O)(N=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccccc1)c1ccc(Cl)cc1 ZINC000006147141 552548900 /nfs/dbraw/zinc/54/89/00/552548900.db2.gz MFEKYMZHRYIDFD-UHFFFAOYSA-N 0 2 578.075 5.332 50 30 KKEALN COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1 ZINC000006303174 552580717 /nfs/dbraw/zinc/58/07/17/552580717.db2.gz WLWZBKBVFZVBTJ-JGCGQSQUSA-N 0 2 559.618 6.841 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3F)SC2=Nc2ccccc2)C1=O)Nc1ccccc1F ZINC000008384823 552990147 /nfs/dbraw/zinc/99/01/47/552990147.db2.gz DQEZFJRWEWFBBK-MEKGRNQZSA-N 0 2 740.858 7.366 50 30 KKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3F)SC2=Nc2ccccc2)C1=O)Nc1ccccc1F ZINC000008384823 552990150 /nfs/dbraw/zinc/99/01/50/552990150.db2.gz DQEZFJRWEWFBBK-MEKGRNQZSA-N 0 2 740.858 7.366 50 30 KKEALN C/C(=N/OCc1nc2c3c(ncn2n1)Oc1ccc2ccccc2c1[C@@H]3c1ccccc1)c1ccc(C)cc1 ZINC000008970198 553195034 /nfs/dbraw/zinc/19/50/34/553195034.db2.gz FNSYLHLKMMOPLN-DSVJDSFRSA-N 0 2 511.585 6.813 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)[C@H]2c2ccncc2)o1 ZINC000009356994 553246708 /nfs/dbraw/zinc/24/67/08/553246708.db2.gz DGNFYOKPGWRCKU-IBGZPJMESA-N 0 2 508.556 5.049 50 30 KKEALN C=CCc1ccccc1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)c2ccccc21 ZINC000009478008 553272407 /nfs/dbraw/zinc/27/24/07/553272407.db2.gz HRIBFUGHMXIDSF-OOAXWGSJSA-N 0 2 519.601 5.678 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000009601471 553286582 /nfs/dbraw/zinc/28/65/82/553286582.db2.gz BKFRLROVEQRVET-IOYDYCAWSA-N 0 2 507.587 5.394 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000009601471 553286586 /nfs/dbraw/zinc/28/65/86/553286586.db2.gz BKFRLROVEQRVET-IOYDYCAWSA-N 0 2 507.587 5.394 50 30 KKEALN COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000009846354 553311652 /nfs/dbraw/zinc/31/16/52/553311652.db2.gz WUVGUUYTMSDXGC-RPHWMWBOSA-N 0 2 507.999 5.287 50 30 KKEALN COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000009846354 553311655 /nfs/dbraw/zinc/31/16/55/553311655.db2.gz WUVGUUYTMSDXGC-RPHWMWBOSA-N 0 2 507.999 5.287 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009849795 553312441 /nfs/dbraw/zinc/31/24/41/553312441.db2.gz DWTGFYMPAUXMCE-SUYRBLAESA-N 0 2 517.607 5.032 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009849795 553312443 /nfs/dbraw/zinc/31/24/43/553312443.db2.gz DWTGFYMPAUXMCE-SUYRBLAESA-N 0 2 517.607 5.032 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851021 553312950 /nfs/dbraw/zinc/31/29/50/553312950.db2.gz BIESQUAREPBKBA-IOYDYCAWSA-N 0 2 524.042 5.560 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851021 553312952 /nfs/dbraw/zinc/31/29/52/553312952.db2.gz BIESQUAREPBKBA-IOYDYCAWSA-N 0 2 524.042 5.560 50 30 KKEALN Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O ZINC000011678567 553340135 /nfs/dbraw/zinc/34/01/35/553340135.db2.gz JMPFSEBWVLAJKM-KRWDZBQOSA-N 0 2 663.080 7.124 50 30 in-man KKEALN Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Cl)cc(I)c4O)ccc3O)nc2c1 ZINC000020075300 553676328 /nfs/dbraw/zinc/67/63/28/553676328.db2.gz HABYDYAEHJLDIE-YSURURNPSA-N 0 2 503.727 5.958 50 30 KKEALN Cc1ccc2nc(-c3cc(N=Cc4cc(Cl)cc(I)c4O)ccc3O)[nH]c2c1 ZINC000020075300 553676333 /nfs/dbraw/zinc/67/63/33/553676333.db2.gz HABYDYAEHJLDIE-YSURURNPSA-N 0 2 503.727 5.958 50 30 KKEALN C=C(C)COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096115502 553726176 /nfs/dbraw/zinc/72/61/76/553726176.db2.gz LHTCPEJCLLVXFB-SFHVURJKSA-N 0 2 500.503 5.276 50 30 biogenic KKEALN CCCCCCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000097950457 553804521 /nfs/dbraw/zinc/80/45/21/553804521.db2.gz NCQPAMATKRYCCF-UHFFFAOYSA-N 0 2 539.101 7.567 50 30 KKEALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2Cl)C(C=C2NC(=O)N(Cc3ccccc3C#N)C2=O)C1=O ZINC000097956480 553839148 /nfs/dbraw/zinc/83/91/48/553839148.db2.gz PBIYCFZUAHBSOE-QRVIBDJDSA-N 0 2 544.398 5.825 50 30 KKEALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2Cl)c(C=C2NC(=O)N(Cc3ccccc3C#N)C2=O)c1=O ZINC000097956480 553839151 /nfs/dbraw/zinc/83/91/51/553839151.db2.gz PBIYCFZUAHBSOE-QRVIBDJDSA-N 0 2 544.398 5.825 50 30 KKEALN CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc(Br)c1OCc1cccc2ccccc21 ZINC000097958946 553859029 /nfs/dbraw/zinc/85/90/29/553859029.db2.gz KHVMQMZASYNUSU-IIYUFLQKSA-N 0 2 645.579 6.839 50 30 KKEALN CCOc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc(Br)c1OCc1cccc2ccccc21 ZINC000097958946 553859031 /nfs/dbraw/zinc/85/90/31/553859031.db2.gz KHVMQMZASYNUSU-IIYUFLQKSA-N 0 2 645.579 6.839 50 30 KKEALN C=CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)c(F)c4)C3=O)o2)ccc1Cl ZINC000032099557 553862602 /nfs/dbraw/zinc/86/26/02/553862602.db2.gz XJFTWKKLEBSYIA-ATVHPVEESA-N 0 2 501.297 5.197 50 30 KKEALN O=C(CC1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(Br)c1 ZINC000097960227 553869347 /nfs/dbraw/zinc/86/93/47/553869347.db2.gz VDSQVVNTKLUAQU-BQPAJTCCSA-N 0 2 606.420 6.357 50 30 KKEALN O=C(C[C@@H]1S/C(=N\c2cccc(C(F)(F)F)c2)N(Cc2ccc3c(c2)OCO3)C1=O)Nc1cccc(Br)c1 ZINC000097960227 553869350 /nfs/dbraw/zinc/86/93/50/553869350.db2.gz VDSQVVNTKLUAQU-BQPAJTCCSA-N 0 2 606.420 6.357 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960263 553869501 /nfs/dbraw/zinc/86/95/01/553869501.db2.gz AOWSUIPCTKSRMZ-PGWWVJEZSA-N 0 2 538.069 5.950 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960263 553869505 /nfs/dbraw/zinc/86/95/05/553869505.db2.gz AOWSUIPCTKSRMZ-PGWWVJEZSA-N 0 2 538.069 5.950 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)c1 ZINC000097960304 553870246 /nfs/dbraw/zinc/87/02/46/553870246.db2.gz IQRJQABGRPXOBI-FZWCJVCJSA-N 0 2 538.069 5.950 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(Cl)cc3)C2=O)c1 ZINC000097960304 553870250 /nfs/dbraw/zinc/87/02/50/553870250.db2.gz IQRJQABGRPXOBI-FZWCJVCJSA-N 0 2 538.069 5.950 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960323 553870337 /nfs/dbraw/zinc/87/03/37/553870337.db2.gz ONGWNPQIINDNGU-TXBHVNISSA-N 0 2 541.595 6.655 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960323 553870344 /nfs/dbraw/zinc/87/03/44/553870344.db2.gz ONGWNPQIINDNGU-TXBHVNISSA-N 0 2 541.595 6.655 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960340 553870541 /nfs/dbraw/zinc/87/05/41/553870541.db2.gz KJPFXYQMKPYJFW-AZTNMLBSSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960340 553870544 /nfs/dbraw/zinc/87/05/44/553870544.db2.gz KJPFXYQMKPYJFW-AZTNMLBSSA-N 0 2 566.079 5.728 50 30 KKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OCc1ccc(Br)cc1 ZINC000097960552 553872350 /nfs/dbraw/zinc/87/23/50/553872350.db2.gz XCNGRGZIZAQWRX-UCQKPKSFSA-N 0 2 626.301 7.034 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960755 553873377 /nfs/dbraw/zinc/87/33/77/553873377.db2.gz FROTWTGRIHJUIP-FWDQTVHGSA-N 0 2 608.116 5.896 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960755 553873380 /nfs/dbraw/zinc/87/33/80/553873380.db2.gz FROTWTGRIHJUIP-FWDQTVHGSA-N 0 2 608.116 5.896 50 30 KKEALN O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000097964260 553896944 /nfs/dbraw/zinc/89/69/44/553896944.db2.gz ZBOPVAGOJMWZRS-XMSLFVONSA-N 0 2 540.475 5.277 50 30 KKEALN Oc1c(I)cc(I)cc1C=Nn1c(=S)[nH]nc1-c1cccc(Cl)c1 ZINC000097967669 553921357 /nfs/dbraw/zinc/92/13/57/553921357.db2.gz JSCXEVZMDQMUOV-FBCYGCLPSA-N 0 2 582.592 5.058 50 30 KKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000097968487 553932826 /nfs/dbraw/zinc/93/28/26/553932826.db2.gz HQCFSJFCYPRAMQ-BOPFTXTBSA-N 0 2 539.444 6.084 50 30 KKEALN O=C1/C(=C\c2cc(Br)c(O)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000097968609 553933733 /nfs/dbraw/zinc/93/37/33/553933733.db2.gz YAMUEKACRHGQCZ-ZVERUENYSA-N 0 2 530.241 6.726 50 30 KKEALN CCCCCCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000097968815 553934595 /nfs/dbraw/zinc/93/45/95/553934595.db2.gz ITHZIEYABVYUQO-UHFFFAOYSA-N 0 2 518.683 7.222 50 30 KKEALN COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2c2cccc(O)c2)cc1OC ZINC000097970597 553956364 /nfs/dbraw/zinc/95/63/64/553956364.db2.gz QPUDXEDHDSMYPK-VYWACZOYSA-N 0 2 583.464 5.039 50 30 KKEALN O=[N+]([O-])c1cccc(/C=N/n2cc(-c3ccc(-c4ccccc4)cc3)nc2/N=C/c2cc(Br)cc(Br)c2O)c1 ZINC000097997765 554040276 /nfs/dbraw/zinc/04/02/76/554040276.db2.gz SUQXBYMRZVMNMD-TVTVKCILSA-N 0 2 645.311 7.989 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)cc1 ZINC000097997771 554040293 /nfs/dbraw/zinc/04/02/93/554040293.db2.gz QHOQWEKUAGIIPX-KBVBXEEASA-N 0 2 722.069 9.240 50 30 KKEALN CCCCCCCCCCCCCCCCn1c2ccccc2nc1[C@@H]1CC(=O)N(c2ccccc2C)C1 ZINC000098044704 554129225 /nfs/dbraw/zinc/12/92/25/554129225.db2.gz KSLQRZIXXZFYLO-GDLZYMKVSA-N 0 2 515.786 9.347 50 30 KKEALN CCCCCCCCCCCCCCCCn1c2ccccc2nc1[C@H]1CC(=O)N(c2ccccc2C)C1 ZINC000098044705 554129233 /nfs/dbraw/zinc/12/92/33/554129233.db2.gz KSLQRZIXXZFYLO-LJAQVGFWSA-N 0 2 515.786 9.347 50 30 KKEALN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)o1 ZINC000098046546 554140685 /nfs/dbraw/zinc/14/06/85/554140685.db2.gz VIQFMLCLVMIXTG-QFIPXVFZSA-N 0 2 547.589 6.400 50 30 KKEALN CCCCCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100063156 554199252 /nfs/dbraw/zinc/19/92/52/554199252.db2.gz OUUIKGYBGUIURH-UHFFFAOYSA-N 0 2 550.703 7.615 50 30 KKEALN CC(=Nc1ccc(Cl)cc1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000100107312 554220920 /nfs/dbraw/zinc/22/09/20/554220920.db2.gz CIHOKWFEZAISQO-RWPZCVJISA-N 0 2 525.486 7.515 50 30 KKEALN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N/c1cc(Cl)c(O)c(Cl)c1 ZINC000100112986 554222517 /nfs/dbraw/zinc/22/25/17/554222517.db2.gz BJEVIXDRCUQESE-XSCUNHFSSA-N 0 2 538.787 5.847 50 30 KKEALN O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000100116875 554223778 /nfs/dbraw/zinc/22/37/78/554223778.db2.gz GXNQBBWWTXFOFP-GOTZKRROSA-N 0 2 614.885 7.070 50 30 KKEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000100235769 554258356 /nfs/dbraw/zinc/25/83/56/554258356.db2.gz IDIQGABVEMSMNO-YZSQISJMSA-N 0 2 561.034 6.111 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(F)cc1 ZINC000100455092 554396140 /nfs/dbraw/zinc/39/61/40/554396140.db2.gz UHBBBRZFILMEHY-AZWSXNEJSA-N 0 2 525.317 5.613 50 30 KKEALN CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21 ZINC000059735661 554427341 /nfs/dbraw/zinc/42/73/41/554427341.db2.gz MTGHGAVCHQLNDR-QFIPXVFZSA-N 0 2 526.643 6.430 50 30 KKEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000100677208 554444287 /nfs/dbraw/zinc/44/42/87/554444287.db2.gz OVVOIUDJPYTSCC-IBGZPJMESA-N 0 2 549.407 6.165 50 30 KKEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(Br)c(C)c3C)N=C2C)c(C#N)c1C ZINC000101128400 554646683 /nfs/dbraw/zinc/64/66/83/554646683.db2.gz FYZJNXAFRDMVPK-MHWRWJLKSA-N 0 2 501.406 5.203 50 30 KKEALN CC/N=C1/SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000102444699 554930292 /nfs/dbraw/zinc/93/02/92/554930292.db2.gz YKQPIJUYJBSOTE-MLSMKVKPSA-N 0 2 513.445 5.053 50 30 KKEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000102444699 554930294 /nfs/dbraw/zinc/93/02/94/554930294.db2.gz YKQPIJUYJBSOTE-MLSMKVKPSA-N 0 2 513.445 5.053 50 30 KKEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000102492695 554939669 /nfs/dbraw/zinc/93/96/69/554939669.db2.gz YBQVQYLVYJCDLL-LFVOPCPISA-N 0 2 501.347 5.831 50 30 KKEALN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000102640716 554990739 /nfs/dbraw/zinc/99/07/39/554990739.db2.gz SMYPQYOMLIECNM-LOOKCOSASA-N 0 2 528.605 5.214 50 30 KKEALN CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000102640716 554990740 /nfs/dbraw/zinc/99/07/40/554990740.db2.gz SMYPQYOMLIECNM-LOOKCOSASA-N 0 2 528.605 5.214 50 30 KKEALN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000102864828 555094620 /nfs/dbraw/zinc/09/46/20/555094620.db2.gz AMEPQPFNJFOPTN-MRJHHRETSA-N 0 2 529.401 6.530 50 30 KKEALN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102873311 555103801 /nfs/dbraw/zinc/10/38/01/555103801.db2.gz IPTYXWNFCDBMMH-ZHHPLPSFSA-N 0 2 596.042 5.472 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Br)c1 ZINC000102873582 555103998 /nfs/dbraw/zinc/10/39/98/555103998.db2.gz UCXPQNOVRRRXOA-IUKMQXEJSA-N 0 2 536.422 5.405 50 30 KKEALN CC(C)c1ccc(-c2nc(SCCCCSc3nc(-c4ccc(C(C)C)cc4)c(C#N)c(=O)[nH]3)[nH]c(=O)c2C#N)cc1 ZINC000103728099 555465534 /nfs/dbraw/zinc/46/55/34/555465534.db2.gz RRDBXYGKOLKLPN-UHFFFAOYSA-N 0 2 596.782 6.842 50 30 KKEALN O=C(CC1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br ZINC000150345310 571459817 /nfs/dbraw/zinc/45/98/17/571459817.db2.gz CQRCJOLFCXVADJ-GZIAMUDNSA-N 0 2 862.670 8.613 50 30 KKEALN O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br ZINC000150345310 571459819 /nfs/dbraw/zinc/45/98/19/571459819.db2.gz CQRCJOLFCXVADJ-GZIAMUDNSA-N 0 2 862.670 8.613 50 30 KKEALN COc1cc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3O)c(OC)c2)ccc1/N=C/c1cc(Br)cc(Cl)c1O ZINC000150352928 571462532 /nfs/dbraw/zinc/46/25/32/571462532.db2.gz NXBZUBJKKGONFJ-AWNSZPOUSA-N 0 2 679.192 9.115 50 30 KKEALN Cc1cc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3O)c(C)c2)ccc1/N=C/c1cc(Br)cc(Cl)c1O ZINC000150352680 571462590 /nfs/dbraw/zinc/46/25/90/571462590.db2.gz LCTGAVQTACRBFT-AWNSZPOUSA-N 0 2 647.194 9.715 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Br)c1 ZINC000150432979 571494437 /nfs/dbraw/zinc/49/44/37/571494437.db2.gz IAJQWDXUZBIWKP-HXUWFJFHSA-N 0 2 616.427 5.023 50 30 KKEALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=c3sc4n(c3=O)[C@@H](c3c(OC)ccc5ccccc53)C(C(C)=O)=C(C)N=4)c1C)CCCC2 ZINC000150441082 571498216 /nfs/dbraw/zinc/49/82/16/571498216.db2.gz BYSXWVJIVSUMBX-IYUGCORASA-N 0 2 679.864 6.511 50 30 KKEALN Oc1c(I)cc(I)cc1C=Nn1c(=S)[nH]nc1-c1ccccc1Br ZINC000150445147 571500187 /nfs/dbraw/zinc/50/01/87/571500187.db2.gz MOEZGIQGIJUTTH-FBCYGCLPSA-N 0 2 627.043 5.167 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1SC(=Nc3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000252589812 572266519 /nfs/dbraw/zinc/26/65/19/572266519.db2.gz ANHLWNDKAQKCPB-QFIPXVFZSA-N 0 2 533.675 5.969 50 30 KKEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)SC3=Nc3ccccc3)C2=O)cc1 ZINC000252596067 572266986 /nfs/dbraw/zinc/26/69/86/572266986.db2.gz CGMNHHWLEWCBIA-KKLWWLSJSA-N 0 2 732.932 7.704 50 30 KKEALN Cc1ccc(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)SC3=Nc3ccccc3)C2=O)cc1 ZINC000252596067 572266989 /nfs/dbraw/zinc/26/69/89/572266989.db2.gz CGMNHHWLEWCBIA-KKLWWLSJSA-N 0 2 732.932 7.704 50 30 KKEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4ccc(C)cc4)SC3=Nc3ccccc3)C2=O)cc1 ZINC000252596066 572267035 /nfs/dbraw/zinc/26/70/35/572267035.db2.gz CGMNHHWLEWCBIA-HEVIKAOCSA-N 0 2 732.932 7.704 50 30 KKEALN Cc1ccc(NC(=O)C[C@@H]2SC(=Nc3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4ccc(C)cc4)SC3=Nc3ccccc3)C2=O)cc1 ZINC000252596066 572267036 /nfs/dbraw/zinc/26/70/36/572267036.db2.gz CGMNHHWLEWCBIA-HEVIKAOCSA-N 0 2 732.932 7.704 50 30 KKEALN COc1ccc(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3)nc(NCc3ccco3)n2)cc1 ZINC000252640003 572272200 /nfs/dbraw/zinc/27/22/00/572272200.db2.gz YPHQABTZFTWPLO-UHFFFAOYSA-N 0 2 589.248 5.506 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(O)cc3Cl)c2)C1=O ZINC000254764570 572303528 /nfs/dbraw/zinc/30/35/28/572303528.db2.gz MBZDNWOFYBFREC-MRFARIQKSA-N 0 2 893.184 14.115 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000254924550 1069727817 /nfs/dbraw/zinc/72/78/17/1069727817.db2.gz OUORINNMKWZZJJ-UHFFFAOYSA-N 0 2 568.615 5.703 50 30 KKEALN O=C1/C(=C/c2cc(Br)cc(Br)c2O)CC/C1=C/c1cc(Br)cc(Br)c1O ZINC000102944842 1070981785 /nfs/dbraw/zinc/98/17/85/1070981785.db2.gz KNTODSPKTQNBLZ-INWPEIIHSA-N 0 2 607.918 6.978 50 30 KKEALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000254527312 1072862861 /nfs/dbraw/zinc/86/28/61/1072862861.db2.gz WDSBAECZJTYJMA-UHFFFAOYSA-N 0 2 568.615 5.703 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(-c3ccccc3)cc2)c(C)c1 ZINC000254591737 1072865770 /nfs/dbraw/zinc/86/57/70/1072865770.db2.gz AQMODJGOUNSMFD-UHFFFAOYSA-N 0 2 500.580 6.125 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000254592485 1072865833 /nfs/dbraw/zinc/86/58/33/1072865833.db2.gz SMLPMDYPZGYHRU-UHFFFAOYSA-N 0 2 532.578 5.429 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1sc(N2CCCCC2)nc1-c1cccs1 ZINC000254836929 1072883165 /nfs/dbraw/zinc/88/31/65/1072883165.db2.gz MGTBXAVZUKJWQK-UHFFFAOYSA-N 0 2 598.732 6.026 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)[C@@H](C#N)C(N)=O ZINC000001203787 1072890310 /nfs/dbraw/zinc/89/03/10/1072890310.db2.gz STVKGXUKYGKAFO-YLJYHZDGSA-N 0 2 587.297 5.292 50 30 KKEALN CCOc1ccc(Nc2nc(/N=C/c3c(O)c(C(=O)Nc4ccccc4C)cc4ccccc43)c([N+](=O)[O-])c(NCc3ccccc3)n2)cc1 ZINC000150528484 1072906479 /nfs/dbraw/zinc/90/64/79/1072906479.db2.gz KLMSRAKOCIMVGU-ZXTCRCEHSA-N 0 2 667.726 8.309 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000001087304 551606614 /nfs/dbraw/zinc/60/66/14/551606614.db2.gz GZAIXMXJTDVSOM-NHCUHLMSSA-N 0 2 524.831 6.012 50 30 KKEALN CC(=Nc1ccccc1Sc1ccccc1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000001815995 551707666 /nfs/dbraw/zinc/70/76/66/551707666.db2.gz MRUYZMZSDVIPSW-FMFFXOCNSA-N 0 2 599.206 9.425 50 30 KKEALN CC(=Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000001866914 551718226 /nfs/dbraw/zinc/71/82/26/551718226.db2.gz FZDQANZKBJMYSI-STBIYBPSSA-N 0 2 572.697 6.253 50 30 KKEALN C=CCc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002232436 551797812 /nfs/dbraw/zinc/79/78/12/551797812.db2.gz GQSRZLAUHSUBAY-BWAHOGKJSA-N 0 2 509.537 6.095 50 30 KKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000002577124 552130580 /nfs/dbraw/zinc/13/05/80/552130580.db2.gz GVKIWPAGGHFEPH-UHFFFAOYSA-N 0 2 553.728 8.295 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](CC)Sc1nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000002746414 552173849 /nfs/dbraw/zinc/17/38/49/552173849.db2.gz IFUTTZRCAHFVHG-LJQANCHMSA-N 0 2 552.678 5.356 50 30 KKEALN Cc1ccc(-c2nc3cc(/N=C/c4cc(Br)c(O)c(Br)c4O)ccc3o2)cc1C ZINC000003113632 552290095 /nfs/dbraw/zinc/29/00/95/552290095.db2.gz SAMQDDMIOXDPFY-KIBLKLHPSA-N 0 2 516.189 6.798 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3oc(-c4cc(I)ccc4Cl)nc3c2)c1 ZINC000003150214 552297498 /nfs/dbraw/zinc/29/74/98/552297498.db2.gz NJTFXXPVWSCQQA-AUEPDCJTSA-N 0 2 519.682 6.117 50 30 KKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@H]3c3ccc(Cl)c(Cl)c3)s2)cc1 ZINC000008383950 552987983 /nfs/dbraw/zinc/98/79/83/552987983.db2.gz WHKCTFNTUDPLDT-XMMPIXPASA-N 0 2 608.528 7.975 50 30 KKEALN COC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)/C(=N/c3ccc(Cl)cc3)S2)cc1 ZINC000008968872 553195044 /nfs/dbraw/zinc/19/50/44/553195044.db2.gz CHURCBGYACMLGM-RPHWMWBOSA-N 0 2 507.999 5.287 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000009110537 553210156 /nfs/dbraw/zinc/21/01/56/553210156.db2.gz XRIZGAXMNHLBEE-FQEVSTJZSA-N 0 2 502.832 6.050 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2cccnc2)o1 ZINC000009411329 553257475 /nfs/dbraw/zinc/25/74/75/553257475.db2.gz OJNCTQANHCNNIA-FQEVSTJZSA-N 0 2 504.593 5.218 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009846481 553311837 /nfs/dbraw/zinc/31/18/37/553311837.db2.gz ZVVSJBUJRAZYMJ-DQHMDIJASA-N 0 2 522.026 5.677 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009846481 553311838 /nfs/dbraw/zinc/31/18/38/553311838.db2.gz ZVVSJBUJRAZYMJ-DQHMDIJASA-N 0 2 522.026 5.677 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850782 553312805 /nfs/dbraw/zinc/31/28/05/553312805.db2.gz ZAGOWGQONIWMQF-JVEWKGNHSA-N 0 2 505.571 5.163 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850782 553312807 /nfs/dbraw/zinc/31/28/07/553312807.db2.gz ZAGOWGQONIWMQF-JVEWKGNHSA-N 0 2 505.571 5.163 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000013880242 553493861 /nfs/dbraw/zinc/49/38/61/553493861.db2.gz JYSPWWOSBXFKGW-OJEZVBBGSA-N 0 2 519.623 5.263 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000013880242 553493863 /nfs/dbraw/zinc/49/38/63/553493863.db2.gz JYSPWWOSBXFKGW-OJEZVBBGSA-N 0 2 519.623 5.263 50 30 KKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 ZINC000013986001 553498893 /nfs/dbraw/zinc/49/88/93/553498893.db2.gz PBDUWXOJFYFJEK-HNNXBMFYSA-N 0 2 514.430 5.082 50 30 KKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)n1 ZINC000013986001 553498896 /nfs/dbraw/zinc/49/88/96/553498896.db2.gz PBDUWXOJFYFJEK-HNNXBMFYSA-N 0 2 514.430 5.082 50 30 KKEALN CC1(C)CC2=C(C(=O)C1)[C@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000020069640 553675689 /nfs/dbraw/zinc/67/56/89/553675689.db2.gz MVGGDSXGAKIGJU-HSZRJFAPSA-N 0 2 505.949 6.353 50 30 KKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000095719294 553709788 /nfs/dbraw/zinc/70/97/88/553709788.db2.gz PKGCOEOQKSYTHC-AREMUKBSSA-N 0 2 568.526 8.081 50 30 KKEALN O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl ZINC000095719294 553709789 /nfs/dbraw/zinc/70/97/89/553709789.db2.gz PKGCOEOQKSYTHC-AREMUKBSSA-N 0 2 568.526 8.081 50 30 KKEALN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000096115568 553726206 /nfs/dbraw/zinc/72/62/06/553726206.db2.gz SKHKIGGIAUBFPO-FQEVSTJZSA-N 0 2 516.546 5.530 50 30 biogenic KKEALN C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000096115568 553726209 /nfs/dbraw/zinc/72/62/09/553726209.db2.gz SKHKIGGIAUBFPO-FQEVSTJZSA-N 0 2 516.546 5.530 50 30 biogenic KKEALN O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000029747397 553846897 /nfs/dbraw/zinc/84/68/97/553846897.db2.gz IUAWEQZFBRZKSQ-JOCHJYFZSA-N 0 2 586.478 6.034 50 30 KKEALN COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C ZINC000097958793 553857704 /nfs/dbraw/zinc/85/77/04/553857704.db2.gz FXRSRBNMRCROHA-ZHDAQUIUSA-N 0 2 628.492 5.138 50 30 KKEALN COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc(I)c1OCc1ccccc1C ZINC000097958793 553857710 /nfs/dbraw/zinc/85/77/10/553857710.db2.gz FXRSRBNMRCROHA-ZHDAQUIUSA-N 0 2 628.492 5.138 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960298 553869950 /nfs/dbraw/zinc/86/99/50/553869950.db2.gz URLPQSUJLANKKY-VGHQLABFSA-N 0 2 547.677 5.532 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960298 553869951 /nfs/dbraw/zinc/86/99/51/553869951.db2.gz URLPQSUJLANKKY-VGHQLABFSA-N 0 2 547.677 5.532 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960280 553869952 /nfs/dbraw/zinc/86/99/52/553869952.db2.gz FVHKCZVPEAAYJP-IMEPGBNMSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960280 553869953 /nfs/dbraw/zinc/86/99/53/553869953.db2.gz FVHKCZVPEAAYJP-IMEPGBNMSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960317 553870405 /nfs/dbraw/zinc/87/04/05/553870405.db2.gz QBHVPIMVQPNWQU-VFPKNACXSA-N 0 2 580.106 6.118 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960317 553870409 /nfs/dbraw/zinc/87/04/09/553870409.db2.gz QBHVPIMVQPNWQU-VFPKNACXSA-N 0 2 580.106 6.118 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960358 553870584 /nfs/dbraw/zinc/87/05/84/553870584.db2.gz ILHGYSHPARFXDM-CALDVZBHSA-N 0 2 549.624 5.214 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960358 553870585 /nfs/dbraw/zinc/87/05/85/553870585.db2.gz ILHGYSHPARFXDM-CALDVZBHSA-N 0 2 549.624 5.214 50 30 KKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000097960331 553870694 /nfs/dbraw/zinc/87/06/94/553870694.db2.gz UAMSTRZQUZDCTL-WRQBUUCKSA-N 0 2 531.987 6.828 50 30 KKEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000097960331 553870695 /nfs/dbraw/zinc/87/06/95/553870695.db2.gz UAMSTRZQUZDCTL-WRQBUUCKSA-N 0 2 531.987 6.828 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Br)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960367 553870950 /nfs/dbraw/zinc/87/09/50/553870950.db2.gz WTOSXGZAHCJCSM-MEXAFARESA-N 0 2 610.530 5.837 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2CCc2ccc(OC)cc2)cc1 ZINC000097960367 553870954 /nfs/dbraw/zinc/87/09/54/553870954.db2.gz WTOSXGZAHCJCSM-MEXAFARESA-N 0 2 610.530 5.837 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960394 553871224 /nfs/dbraw/zinc/87/12/24/553871224.db2.gz CHNTTWDOFORURU-FJOMVMCCSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960394 553871229 /nfs/dbraw/zinc/87/12/29/553871229.db2.gz CHNTTWDOFORURU-FJOMVMCCSA-N 0 2 540.041 5.526 50 30 KKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCc1ccccc1Cl ZINC000097960509 553871982 /nfs/dbraw/zinc/87/19/82/553871982.db2.gz NLULAWHHHHCZGD-OEAKJJBVSA-N 0 2 534.971 6.692 50 30 KKEALN CCCCCCCCOc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc32)cc1 ZINC000097972094 553966042 /nfs/dbraw/zinc/96/60/42/553966042.db2.gz ZUXBPVNAONRSCD-HHHXNRCGSA-N 0 2 544.644 7.306 50 30 biogenic KKEALN Cc1ccc(S(=O)(=O)N=C(O)N(CCCN2C(=O)c3cccc4cccc(c43)C2=O)c2cccc3ccccc32)cc1 ZINC000097983286 554008451 /nfs/dbraw/zinc/00/84/51/554008451.db2.gz IUZXQNVGPKONPZ-UHFFFAOYSA-N 0 2 577.662 6.097 50 30 KKEALN O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1Cl)N2 ZINC000098042699 554121439 /nfs/dbraw/zinc/12/14/39/554121439.db2.gz KDDRHRCFXGWQBS-UHFFFAOYSA-N 0 2 541.210 5.164 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cccc(Br)c2)cc1F ZINC000098047315 554149234 /nfs/dbraw/zinc/14/92/34/554149234.db2.gz OPSLOZXNVGECRK-AREMUKBSSA-N 0 2 662.562 7.677 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000098047795 554156231 /nfs/dbraw/zinc/15/62/31/554156231.db2.gz LJWZGIJDZVDQMR-HHHXNRCGSA-N 0 2 664.592 8.091 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000100172606 554239106 /nfs/dbraw/zinc/23/91/06/554239106.db2.gz SUAVEHHMNCIKQR-UCSRTCPSSA-N 0 2 535.597 5.172 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000100172606 554239109 /nfs/dbraw/zinc/23/91/09/554239109.db2.gz SUAVEHHMNCIKQR-UCSRTCPSSA-N 0 2 535.597 5.172 50 30 KKEALN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000053305767 554332761 /nfs/dbraw/zinc/33/27/61/554332761.db2.gz ROQXADAWBRXORX-OAQYLSRUSA-N 0 2 529.401 6.686 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1F ZINC000100455071 554396097 /nfs/dbraw/zinc/39/60/97/554396097.db2.gz PMYKMKWQXAZFAQ-WIJYMUHASA-N 0 2 525.317 5.613 50 30 KKEALN Cc1cc(C)c(OS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Oc4c(C)cc(C)cc4C)ccc2-3)c(C)c1 ZINC000100565025 554419391 /nfs/dbraw/zinc/41/93/91/554419391.db2.gz ZPDXFRPBLGTSEZ-UHFFFAOYSA-N 0 2 591.707 6.280 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000100603419 554431825 /nfs/dbraw/zinc/43/18/25/554431825.db2.gz YOWZRGPUTJZTCG-QHCPKHFHSA-N 0 2 596.042 5.629 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000101072669 554576150 /nfs/dbraw/zinc/57/61/50/554576150.db2.gz KDVOCGNAOZCTKZ-CSFOGAFKSA-N 0 2 586.223 6.236 50 30 KKEALN CCCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccc(OC)cc1 ZINC000101081482 554578954 /nfs/dbraw/zinc/57/89/54/554578954.db2.gz KYEKYBGAEAIPRU-RVIYGNEXSA-N 0 2 526.250 5.940 50 30 KKEALN C=CC/N=C1/SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000101193965 554671610 /nfs/dbraw/zinc/67/16/10/554671610.db2.gz XTUJILCCZZEODA-DRGFOCDESA-N 0 2 525.456 5.219 50 30 KKEALN C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000101193965 554671612 /nfs/dbraw/zinc/67/16/12/554671612.db2.gz XTUJILCCZZEODA-DRGFOCDESA-N 0 2 525.456 5.219 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCCCC3)n2)c1 ZINC000101429971 554770082 /nfs/dbraw/zinc/77/00/82/554770082.db2.gz SUSTXGWWEMWZOF-PPFNPFNJSA-N 0 2 586.656 7.440 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102486627 554938477 /nfs/dbraw/zinc/93/84/77/554938477.db2.gz YWEYECSHNIXHMA-ZHHPLPSFSA-N 0 2 596.042 5.472 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1cccc(Oc2ccccc2)c1 ZINC000102493133 554939620 /nfs/dbraw/zinc/93/96/20/554939620.db2.gz DWJDUUBPIUACRA-ZORLYMSLSA-N 0 2 549.623 6.434 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2ccncc2)o1 ZINC000102888970 555122694 /nfs/dbraw/zinc/12/26/94/555122694.db2.gz FICRXUJVGOLQHQ-NHFXJNLRSA-N 0 2 504.593 5.062 50 30 KKEALN CCCCCCCCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 ZINC000102927822 555152695 /nfs/dbraw/zinc/15/26/95/555152695.db2.gz ANWHUMNJKJLXMM-UHFFFAOYSA-N 0 2 553.728 8.295 50 30 KKEALN C=CC/N=C1\S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887157 571368647 /nfs/dbraw/zinc/36/86/47/571368647.db2.gz XTUJILCCZZEODA-COPMAWBXSA-N 0 2 525.456 5.219 50 30 KKEALN C=CC/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887157 571368646 /nfs/dbraw/zinc/36/86/46/571368646.db2.gz XTUJILCCZZEODA-COPMAWBXSA-N 0 2 525.456 5.219 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@@H]2CCCC[C@@H]2/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c1O ZINC000106444901 571412611 /nfs/dbraw/zinc/41/26/11/571412611.db2.gz QGPWJWZLXCSOBQ-FCGJPVOJSA-N 0 2 524.618 6.358 50 30 KKEALN C=C(C)COc1cc([C@@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc(O)c-3c(O)c(O)c2=O)ccc1OC ZINC000108451408 571425709 /nfs/dbraw/zinc/42/57/09/571425709.db2.gz HGQPXDPYODWARJ-LJQANCHMSA-N 0 2 532.545 5.235 50 30 biogenic KKEALN Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)cc3)cc2)c(O)c1Br ZINC000150352608 571462508 /nfs/dbraw/zinc/46/25/08/571462508.db2.gz PQQCWTROYIMBMA-UUCTZZFFSA-N 0 2 675.248 10.332 50 30 KKEALN Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(Cl)c3O)cc2)cc1 ZINC000150353371 571462704 /nfs/dbraw/zinc/46/27/04/571462704.db2.gz SOKYWLOUQVHLKF-KBVBXEEASA-N 0 2 633.167 9.022 50 30 KKEALN Oc1c(Br)cc(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)cc1Br ZINC000150363652 571464308 /nfs/dbraw/zinc/46/43/08/571464308.db2.gz VJSRLZXJSCFDAT-KIBLKLHPSA-N 0 2 613.194 8.332 50 30 KKEALN Cc1cc(-c2ccc(/N=C/c3cc(Cl)cc(Br)c3O)c(C)c2)ccc1/N=C/c1cc(Cl)cc(Br)c1O ZINC000150424505 571489201 /nfs/dbraw/zinc/48/92/01/571489201.db2.gz SWIDTWWYKKMWOV-AWNSZPOUSA-N 0 2 647.194 9.715 50 30 KKEALN O=[N+]([O-])c1cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2c1-c1c(cc(S(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])C2=NO ZINC000150463879 571507467 /nfs/dbraw/zinc/50/74/67/571507467.db2.gz PQVZTEUBRQMIBM-UHFFFAOYSA-N 0 2 909.433 7.057 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)/C(=N\O)c2cc(S(=O)(=O)Nc4cc(C)ccc4C)ccc2-3)c(C)c1 ZINC000198698741 571568552 /nfs/dbraw/zinc/56/85/52/571568552.db2.gz JWVHDPYOAJMMSJ-QVIHXGFCSA-N 0 2 561.685 5.729 50 30 KKEALN CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000263585941 572121040 /nfs/dbraw/zinc/12/10/40/572121040.db2.gz OBOSRLXSIHLKNW-VWLOTQADSA-N 0 2 507.026 7.457 50 30 KKEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(Nc3ccc(Br)cc3)C4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000245226465 572204006 /nfs/dbraw/zinc/20/40/06/572204006.db2.gz YQNZQGYHBNTVJA-BQRBMFCOSA-N 0 2 865.771 5.833 50 30 KKEALN CCCCCCCCCCCC(=O)N1CCC[C@H]1C(=O)N[C@H]1CC[C@H](NC(=O)c2ccc(OC)cc2)CC1 ZINC000245326931 572232833 /nfs/dbraw/zinc/23/28/33/572232833.db2.gz HFWQPSVHYFACMR-NSVAZKTRSA-N 0 2 527.750 5.764 50 30 KKEALN Cc1cc(-c2ccc(N=Cc3cc(I)cc(I)c3O)c(C)c2)ccc1N=Cc1cc(I)cc(I)c1O ZINC000252607874 572267973 /nfs/dbraw/zinc/26/79/73/572267973.db2.gz HFXGNXXPJBALCR-UHFFFAOYSA-N 0 2 924.096 9.301 50 30 KKEALN O=C1NC(=NN=Cc2cc(I)cc(I)c2O)S/C1=C/c1cc(Br)cc(Br)c1O ZINC000252613726 572268474 /nfs/dbraw/zinc/26/84/74/572268474.db2.gz JDJPBPJIWYJHBR-FEHSFYSRSA-N 0 2 748.960 5.426 50 30 KKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000252611538 572268295 /nfs/dbraw/zinc/26/82/95/572268295.db2.gz IKMIJPSOTPHFBJ-IBGZPJMESA-N 0 2 530.448 5.224 50 30 KKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000252611538 572268296 /nfs/dbraw/zinc/26/82/96/572268296.db2.gz IKMIJPSOTPHFBJ-IBGZPJMESA-N 0 2 530.448 5.224 50 30 KKEALN C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc3c21 ZINC000253412386 572288093 /nfs/dbraw/zinc/28/80/93/572288093.db2.gz QVQQZFDSZCCDHR-IBGZPJMESA-N 0 2 518.949 6.224 50 30 KKEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253504165 572296417 /nfs/dbraw/zinc/29/64/17/572296417.db2.gz QEJFEIOBCOMMKR-URABYYFISA-N 0 2 609.720 5.041 50 30 KKEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253533719 572299561 /nfs/dbraw/zinc/29/95/61/572299561.db2.gz QEJFEIOBCOMMKR-WZHFWGKISA-N 0 2 609.720 5.041 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc(Cl)c(Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(O)cc3Cl)c2)C1=O ZINC000254764560 572303493 /nfs/dbraw/zinc/30/34/93/572303493.db2.gz MBZDNWOFYBFREC-FEJAXNNGSA-N 0 2 893.184 14.115 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc3ccccc3c2O)c(C)c1 ZINC000254820978 1072881295 /nfs/dbraw/zinc/88/12/95/1072881295.db2.gz OJJDTBZPAMUGCV-UHFFFAOYSA-N 0 2 504.568 5.707 50 30 KKEALN Cc1cc([N+](=O)[O-])c(-c2ccc([C@H]3Nc4ccc5ccccc5c4C4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000002067819 551745613 /nfs/dbraw/zinc/74/56/13/551745613.db2.gz RLBKFCKXAGLMNL-GDLZYMKVSA-N 0 2 512.993 8.279 50 30 KKEALN Cc1ccc(OS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Oc4ccc(C)cc4)ccc2-3)cc1 ZINC000002292579 552088903 /nfs/dbraw/zinc/08/89/03/552088903.db2.gz RLCCIAITBHWLJZ-UHFFFAOYSA-N 0 2 535.599 5.046 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)c1 ZINC000003094782 552287277 /nfs/dbraw/zinc/28/72/77/552287277.db2.gz GMMKOJSFULLRFS-FOKLQQMPSA-N 0 2 500.399 6.716 50 30 KKEALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCCC3)c1 ZINC000003292849 552341246 /nfs/dbraw/zinc/34/12/46/552341246.db2.gz XRYGBOSBXOJSRT-UHFFFAOYSA-N 0 2 561.041 5.512 50 30 KKEALN CC1(C)CC2=C(C(=O)C1)[C@@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1cccc(C(F)(F)F)c1 ZINC000003626851 552395807 /nfs/dbraw/zinc/39/58/07/552395807.db2.gz IKIDTPOWUIGNMW-QHCPKHFHSA-N 0 2 539.501 6.718 50 30 KKEALN O=S1(=O)OC(c2cc(Cl)c(O)c(Br)c2)(c2cc(Cl)c(O)c(Br)c2)c2ccccc21 ZINC000004284389 552456193 /nfs/dbraw/zinc/45/61/93/552456193.db2.gz MDGFKZKMIQQRPU-UHFFFAOYSA-N 0 2 581.065 5.940 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000006017176 552519869 /nfs/dbraw/zinc/51/98/69/552519869.db2.gz QBMNYVTUWLMCMH-FQEVSTJZSA-N 0 2 588.044 5.382 50 30 KKEALN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006023607 552520181 /nfs/dbraw/zinc/52/01/81/552520181.db2.gz FNULANMWENYDFI-QHCPKHFHSA-N 0 2 596.042 5.629 50 30 KKEALN Cc1ccc(C)c(NS(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4cc(C)ccc4C)cc2[N+](=O)[O-])C3=NO)c1 ZINC000008387182 552993712 /nfs/dbraw/zinc/99/37/12/552993712.db2.gz XNWJYLFZOBOXSH-UHFFFAOYSA-N 0 2 651.679 5.545 50 30 KKEALN COc1cccc(-c2cc(-c3ccccc3)nc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c2C#N)c1OC ZINC000008416906 553012497 /nfs/dbraw/zinc/01/24/97/553012497.db2.gz OSXSAGLDNAUEBO-UHFFFAOYSA-N 0 2 643.772 6.293 50 30 KKEALN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)o1 ZINC000008441806 553042398 /nfs/dbraw/zinc/04/23/98/553042398.db2.gz VJXQFUYZZURFSZ-SANMLTNESA-N 0 2 579.659 7.414 50 30 KKEALN COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(/N=C/c3cc(Br)cc(Br)c3O)n2)cc1 ZINC000008856879 553167813 /nfs/dbraw/zinc/16/78/13/553167813.db2.gz YBCIMFGXJYAZTM-UYKANAEJSA-N 0 2 623.132 7.729 50 30 KKEALN CCCCCC(=O)N1c2ccccc2N=C2C[C@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000008970121 553195085 /nfs/dbraw/zinc/19/50/85/553195085.db2.gz QCBJOMIVFBYXRN-UDNBHOFDSA-N 0 2 529.080 7.830 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009601478 553286662 /nfs/dbraw/zinc/28/66/62/553286662.db2.gz JWHGREDLQDDNSF-IOYDYCAWSA-N 0 2 521.570 5.114 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009601478 553286665 /nfs/dbraw/zinc/28/66/65/553286665.db2.gz JWHGREDLQDDNSF-IOYDYCAWSA-N 0 2 521.570 5.114 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846320 553311635 /nfs/dbraw/zinc/31/16/35/553311635.db2.gz QDCREZBVEMSTGX-IOYDYCAWSA-N 0 2 508.043 6.289 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846320 553311639 /nfs/dbraw/zinc/31/16/39/553311639.db2.gz QDCREZBVEMSTGX-IOYDYCAWSA-N 0 2 508.043 6.289 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009849796 553312476 /nfs/dbraw/zinc/31/24/76/553312476.db2.gz DWTGFYMPAUXMCE-LKIAPMPTSA-N 0 2 517.607 5.032 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009849796 553312477 /nfs/dbraw/zinc/31/24/77/553312477.db2.gz DWTGFYMPAUXMCE-LKIAPMPTSA-N 0 2 517.607 5.032 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009850791 553312811 /nfs/dbraw/zinc/31/28/11/553312811.db2.gz JDJBMZZEDLBTQV-LCOYAIQXSA-N 0 2 517.960 6.519 50 30 KKEALN O=C(C[C@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009850791 553312812 /nfs/dbraw/zinc/31/28/12/553312812.db2.gz JDJBMZZEDLBTQV-LCOYAIQXSA-N 0 2 517.960 6.519 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(C)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009850510 553312842 /nfs/dbraw/zinc/31/28/42/553312842.db2.gz OGTHCIWSYOEDIL-FJOMVMCCSA-N 0 2 508.043 5.860 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009850510 553312843 /nfs/dbraw/zinc/31/28/43/553312843.db2.gz OGTHCIWSYOEDIL-FJOMVMCCSA-N 0 2 508.043 5.860 50 30 KKEALN COc1ccc(N=C(C)c2c(CSc3ccc(Cl)cc3)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000013756719 553488271 /nfs/dbraw/zinc/48/82/71/553488271.db2.gz OVBNZDXAUYOPGE-LQKURTRISA-N 0 2 521.067 7.283 50 30 KKEALN CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)Oc5ccccc5CC)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000070665613 553596593 /nfs/dbraw/zinc/59/65/93/553596593.db2.gz OMBFCVGPKRDEAE-MXCBHNAWSA-N 0 2 534.825 10.463 50 30 biogenic KKEALN CC1(C)CC2=C(C(=O)C1)[C@@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccc(Cl)cc1 ZINC000020069642 553675633 /nfs/dbraw/zinc/67/56/33/553675633.db2.gz MVGGDSXGAKIGJU-QHCPKHFHSA-N 0 2 505.949 6.353 50 30 KKEALN O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000095704578 553709200 /nfs/dbraw/zinc/70/92/00/553709200.db2.gz SVTMAOZBRNGUGB-UHFFFAOYSA-N 0 2 595.518 6.423 50 30 KKEALN N#Cc1cccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3c(Cl)cccc3Cl)cc2)c1 ZINC000023448361 553781343 /nfs/dbraw/zinc/78/13/43/553781343.db2.gz VOPNEEXXQCLCFJ-RIKCKFAHSA-N 0 2 523.485 7.372 50 30 KKEALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000097957764 553848194 /nfs/dbraw/zinc/84/81/94/553848194.db2.gz SAZJHINSIPUKNU-XKZIYDEJSA-N 0 2 546.377 5.805 50 30 KKEALN CCOc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc(Br)c1OCc1cccc2ccccc21 ZINC000097958947 553859041 /nfs/dbraw/zinc/85/90/41/553859041.db2.gz KHVMQMZASYNUSU-VQBDTRDKSA-N 0 2 645.579 6.839 50 30 KKEALN CCOc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc(Br)c1OCc1cccc2ccccc21 ZINC000097958947 553859043 /nfs/dbraw/zinc/85/90/43/553859043.db2.gz KHVMQMZASYNUSU-VQBDTRDKSA-N 0 2 645.579 6.839 50 30 KKEALN Cc1cc2nc(-c3cc(/N=C/c4cc(Br)cc(Br)c4O)ccc3O)oc2cc1C ZINC000097959173 553861339 /nfs/dbraw/zinc/86/13/39/553861339.db2.gz ZHXDQOFJDRYVSD-KIBLKLHPSA-N 0 2 516.189 6.798 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000097960235 553869276 /nfs/dbraw/zinc/86/92/76/553869276.db2.gz HPKGABKUXPJUSK-YZMCFSJESA-N 0 2 627.685 7.554 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000097960235 553869278 /nfs/dbraw/zinc/86/92/78/553869278.db2.gz HPKGABKUXPJUSK-YZMCFSJESA-N 0 2 627.685 7.554 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000097960236 553869320 /nfs/dbraw/zinc/86/93/20/553869320.db2.gz HPKGABKUXPJUSK-POUDIUBESA-N 0 2 627.685 7.554 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000097960236 553869324 /nfs/dbraw/zinc/86/93/24/553869324.db2.gz HPKGABKUXPJUSK-POUDIUBESA-N 0 2 627.685 7.554 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960258 553869553 /nfs/dbraw/zinc/86/95/53/553869553.db2.gz MFXWPLZRLPOKMS-PGWWVJEZSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960258 553869556 /nfs/dbraw/zinc/86/95/56/553869556.db2.gz MFXWPLZRLPOKMS-PGWWVJEZSA-N 0 2 537.613 5.055 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960277 553869922 /nfs/dbraw/zinc/86/99/22/553869922.db2.gz WWODHCOJEHCQOZ-FMGIYXPMSA-N 0 2 605.713 5.482 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960277 553869925 /nfs/dbraw/zinc/86/99/25/553869925.db2.gz WWODHCOJEHCQOZ-FMGIYXPMSA-N 0 2 605.713 5.482 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960338 553870615 /nfs/dbraw/zinc/87/06/15/553870615.db2.gz JEVZHPBBMPDGJA-YICFVICHSA-N 0 2 563.651 5.604 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(F)cc2)cc1 ZINC000097960338 553870619 /nfs/dbraw/zinc/87/06/19/553870619.db2.gz JEVZHPBBMPDGJA-YICFVICHSA-N 0 2 563.651 5.604 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960347 553870638 /nfs/dbraw/zinc/87/06/38/553870638.db2.gz NURZCFIVXJNFHD-NKPIAXQISA-N 0 2 580.062 5.464 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)OC)cc3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960347 553870642 /nfs/dbraw/zinc/87/06/42/553870642.db2.gz NURZCFIVXJNFHD-NKPIAXQISA-N 0 2 580.062 5.464 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000097960369 553871027 /nfs/dbraw/zinc/87/10/27/553871027.db2.gz WCIMUEYWJVFTGG-FMGIYXPMSA-N 0 2 589.714 5.864 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(=O)OCC)cc3)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000097960369 553871031 /nfs/dbraw/zinc/87/10/31/553871031.db2.gz WCIMUEYWJVFTGG-FMGIYXPMSA-N 0 2 589.714 5.864 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960383 553871066 /nfs/dbraw/zinc/87/10/66/553871066.db2.gz HJRRPGNCAORNMG-SKCJHTIKSA-N 0 2 561.660 5.431 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2Cc2ccc(OC)cc2)cc1 ZINC000097960383 553871068 /nfs/dbraw/zinc/87/10/68/553871068.db2.gz HJRRPGNCAORNMG-SKCJHTIKSA-N 0 2 561.660 5.431 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960754 553873365 /nfs/dbraw/zinc/87/33/65/553873365.db2.gz FROTWTGRIHJUIP-VIWIEBFFSA-N 0 2 608.116 5.896 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960754 553873368 /nfs/dbraw/zinc/87/33/68/553873368.db2.gz FROTWTGRIHJUIP-VIWIEBFFSA-N 0 2 608.116 5.896 50 30 KKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1COc1ccc(Cl)cc1 ZINC000097962638 553884626 /nfs/dbraw/zinc/88/46/26/553884626.db2.gz PBGSOUWUNOSVIU-OEAKJJBVSA-N 0 2 581.850 6.925 50 30 KKEALN C[C@H]1CCC[C@H](C)N1c1nc(N=NCc2cccc([N+](=O)[O-])c2O)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000033353338 553924405 /nfs/dbraw/zinc/92/44/05/553924405.db2.gz WKCAIEXFIOELPP-FNIJFNAWSA-N 0 2 538.612 6.169 50 30 KKEALN O=[N+]([O-])c1ccccc1Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000033353665 553926507 /nfs/dbraw/zinc/92/65/07/553926507.db2.gz XKUDWCLHZGFSNR-UHFFFAOYSA-N 0 2 549.228 5.267 50 30 KKEALN COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2c2cccc(O)c2)cc1OC ZINC000097970598 553956306 /nfs/dbraw/zinc/95/63/06/553956306.db2.gz QPUDXEDHDSMYPK-GKNVEZOISA-N 0 2 583.464 5.039 50 30 KKEALN CCCCCCCCCCCCCCCCn1c2ccccc2nc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000097971818 553962891 /nfs/dbraw/zinc/96/28/91/553962891.db2.gz OBXWBUNTESSLRU-GZZLJNBRSA-N 0 2 530.584 10.281 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1nc(-c2ccc(-c3ccccc3)cc2)cn1/N=C/c1ccccc1 ZINC000097996994 554039322 /nfs/dbraw/zinc/03/93/22/554039322.db2.gz CKLPPBKJGSVWDK-MZFIZDKJSA-N 0 2 600.314 8.081 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc(Br)cc2)cc1F ZINC000098047269 554148809 /nfs/dbraw/zinc/14/88/09/554148809.db2.gz JNZQDXOVHBAGKG-AREMUKBSSA-N 0 2 662.562 7.677 50 30 KKEALN CCCCCCCOc1ccccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100040360 554191876 /nfs/dbraw/zinc/19/18/76/554191876.db2.gz OWYJQLGUBRFZPJ-UHFFFAOYSA-N 0 2 550.703 7.615 50 30 KKEALN O=C(CSc1nc2ccc(/N=C\c3cc([N+](=O)[O-])ccc3O)cc2s1)Nc1ccc2c(c1)oc1ccccc12 ZINC000100057179 554196762 /nfs/dbraw/zinc/19/67/62/554196762.db2.gz JSCWTERBDJKWST-NUJZUDFISA-N 0 2 554.609 7.291 50 30 KKEALN CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000100144248 554229728 /nfs/dbraw/zinc/22/97/28/554229728.db2.gz IQFKPEXGMPXWRR-IQDGNKONSA-N 0 2 538.453 5.636 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000053319531 554338585 /nfs/dbraw/zinc/33/85/85/554338585.db2.gz MSUDICAHFRGZSR-WCLOKENTSA-N 0 2 567.379 5.491 50 30 KKEALN CCCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 ZINC000100706526 554453113 /nfs/dbraw/zinc/45/31/13/554453113.db2.gz CRPWMGNSAPFOJP-UHFFFAOYSA-N 0 2 540.483 6.816 50 30 KKEALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000101470978 554781769 /nfs/dbraw/zinc/78/17/69/554781769.db2.gz LGUBEWNTCYPIGI-AREMUKBSSA-N 0 2 513.491 5.516 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102492783 554939628 /nfs/dbraw/zinc/93/96/28/554939628.db2.gz PUAYGBWLYCBSLP-SAPVJNCWSA-N 0 2 552.324 5.382 50 30 KKEALN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000102640709 554990729 /nfs/dbraw/zinc/99/07/29/554990729.db2.gz SMYPQYOMLIECNM-VMFRQMAUSA-N 0 2 528.605 5.214 50 30 KKEALN CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc1OCC ZINC000102640709 554990731 /nfs/dbraw/zinc/99/07/31/554990731.db2.gz SMYPQYOMLIECNM-VMFRQMAUSA-N 0 2 528.605 5.214 50 30 KKEALN Cc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(N3CCC(Cc4ccccc4)CC3)[nH]2)cc1 ZINC000102777781 555063665 /nfs/dbraw/zinc/06/36/65/555063665.db2.gz ULBZEZLGPGBMGB-FSGOGVSDSA-N 0 2 538.612 5.443 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102789051 555068524 /nfs/dbraw/zinc/06/85/24/555068524.db2.gz KFQCOHMBQRMZEO-HXUWFJFHSA-N 0 2 606.421 5.567 50 30 KKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000102882927 555111431 /nfs/dbraw/zinc/11/14/31/555111431.db2.gz FXILAMULQCHRTG-IDTYTIONSA-N 0 2 509.392 5.233 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2ccncc2)o1 ZINC000102888969 555122986 /nfs/dbraw/zinc/12/29/86/555122986.db2.gz FICRXUJVGOLQHQ-YDJIHCHBSA-N 0 2 504.593 5.062 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c2ccccc2)c1O ZINC000103658754 555461260 /nfs/dbraw/zinc/46/12/60/555461260.db2.gz RURYPXMORBPALD-YUPNCPBMSA-N 0 2 622.722 8.530 50 30 KKEALN Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000108250486 571422930 /nfs/dbraw/zinc/42/29/30/571422930.db2.gz QVWMRSITEFAUDV-NRFANRHFSA-N 0 2 524.831 6.221 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000108490856 571426024 /nfs/dbraw/zinc/42/60/24/571426024.db2.gz WRZPTNITMAHYLD-QFIPXVFZSA-N 0 2 552.033 5.380 50 30 KKEALN Oc1ccc(Cc2ccc(O)c(/N=C/c3cc(I)cc(I)c3O)c2)cc1/N=C/c1cc(I)cc(I)c1O ZINC000150351847 571462196 /nfs/dbraw/zinc/46/21/96/571462196.db2.gz WIYQOGVJPVYXME-VVKIDXDZSA-N 0 2 942.067 8.019 50 30 KKEALN Cc1c(Cl)c(C)c(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)c3)ccc2O)c(O)c1Br ZINC000150352651 571462492 /nfs/dbraw/zinc/46/24/92/571462492.db2.gz DFTJGPYZCDWOHE-XBXNGHAHSA-N 0 2 721.273 9.666 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)cc1 ZINC000150398520 571477209 /nfs/dbraw/zinc/47/72/09/571477209.db2.gz DUKADOPRWIQVPZ-GCFMLEDASA-N 0 2 724.041 9.441 50 30 biogenic KKEALN COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O ZINC000150432519 571494371 /nfs/dbraw/zinc/49/43/71/571494371.db2.gz OHEMJFYLQYJWQJ-QHCPKHFHSA-N 0 2 628.040 5.035 50 30 KKEALN O=[N+]([O-])c1cc(S(=O)(=O)Oc2ccccc2Cl)cc2c1-c1c(cc(S(=O)(=O)Oc3ccccc3Cl)cc1[N+](=O)[O-])C2=NO ZINC000150463873 571507457 /nfs/dbraw/zinc/50/74/57/571507457.db2.gz BUTYHQRRBBNPFK-UHFFFAOYSA-N 0 2 666.429 5.552 50 30 KKEALN CC(C)(c1ccc(OC(F)=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F)cc1)c1ccc(OC(F)=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F)cc1 ZINC000150549055 571520818 /nfs/dbraw/zinc/52/08/18/571520818.db2.gz NPKABWAMDUILIK-UHFFFAOYSA-N 0 2 916.431 14.096 50 30 KKEALN COc1ccccc1N=C1C(=O)c2c3c4c(C)c(O)c2C(=O)C1NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@](C)(O4)C3=O ZINC000245239852 572213497 /nfs/dbraw/zinc/21/34/97/572213497.db2.gz FYAVCDYIQDPVEC-TYUFNWBNSA-N 0 2 816.901 5.079 50 30 KKEALN COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4c(C)cc(C)cc4C)C3=O)n2)cc1 ZINC000252460119 572261198 /nfs/dbraw/zinc/26/11/98/572261198.db2.gz BUXHDBBQPMJWSH-UHFFFAOYSA-N 0 2 540.605 5.871 50 30 KKEALN Cc1cccc(NN=C2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)c1C ZINC000252461894 572261324 /nfs/dbraw/zinc/26/13/24/572261324.db2.gz NYEOGRULWNYMNX-UHFFFAOYSA-N 0 2 530.451 6.408 50 30 KKEALN Oc1c(I)cc(I)cc1C=Nc1ccc(Cc2ccc(N=Cc3cc(I)cc(I)c3O)cc2)cc1 ZINC000252591669 572266653 /nfs/dbraw/zinc/26/66/53/572266653.db2.gz BBUFBQQGIQABGP-UHFFFAOYSA-N 0 2 910.069 8.608 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000252616807 572268790 /nfs/dbraw/zinc/26/87/90/572268790.db2.gz KFUMNHPEVPHXPI-AREMUKBSSA-N 0 2 562.717 5.022 50 30 KKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000252616807 572268793 /nfs/dbraw/zinc/26/87/93/572268793.db2.gz KFUMNHPEVPHXPI-AREMUKBSSA-N 0 2 562.717 5.022 50 30 KKEALN COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253504154 572296459 /nfs/dbraw/zinc/29/64/59/572296459.db2.gz QEJFEIOBCOMMKR-FRYNULMZSA-N 0 2 609.720 5.041 50 30 KKEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000253533710 572299552 /nfs/dbraw/zinc/29/95/52/572299552.db2.gz QEJFEIOBCOMMKR-PHGKJRHBSA-N 0 2 609.720 5.041 50 30 KKEALN CCN(Cc1ccccc1)c1ccc(CN=Nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[N+](=O)[O-])cc1 ZINC000254712349 1072872401 /nfs/dbraw/zinc/87/24/01/1072872401.db2.gz BRHVZMFOLRATTM-UHFFFAOYSA-N 0 2 559.648 5.877 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(OC(F)F)cc2OC(F)F)c(C)c1 ZINC000254789350 1072878904 /nfs/dbraw/zinc/87/89/04/1072878904.db2.gz ORKIOBQEWYNEQS-UHFFFAOYSA-N 0 2 556.494 5.661 50 30 KKEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(OC(F)F)cc2)c(C)c1 ZINC000254837158 1072883233 /nfs/dbraw/zinc/88/32/33/1072883233.db2.gz QEYUAMOEHCQAOC-UHFFFAOYSA-N 0 2 504.515 5.450 50 30 KKEALN N#C[C@H](C(N)=O)[C@H](c1c(-c2ccccc2)[nH]n(-c2ncc(-c3ccccc3)s2)c1=O)c1ccc(Br)cc1 ZINC000000827887 551545546 /nfs/dbraw/zinc/54/55/46/551545546.db2.gz WDJJNDKORIKLCU-JTHBVZDNSA-N 0 2 570.472 5.888 50 30 KKEALN Oc1c(Br)cc(Br)cc1/C=N/N=C/c1cc(Br)cc(Br)c1O ZINC000001605953 551685906 /nfs/dbraw/zinc/68/59/06/551685906.db2.gz KGBGZCIYGGUQKO-OGBZJDJUSA-N 0 2 555.846 5.601 50 30 KKEALN CCOC(=O)c1c(C)c(C)sc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(c2ccccc2)C1=O ZINC000001768944 551695835 /nfs/dbraw/zinc/69/58/35/551695835.db2.gz XRYLRQXLJMEVBQ-KABLAESSSA-N 0 2 507.637 5.707 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)C[C@@H]1S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000001793163 551702195 /nfs/dbraw/zinc/70/21/95/551702195.db2.gz ANHLWNDKAQKCPB-HHMPRKGLSA-N 0 2 533.675 5.969 50 30 KKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000002059614 551741450 /nfs/dbraw/zinc/74/14/50/551741450.db2.gz XFOQHMCRLULUER-RUZDIDTESA-N 0 2 566.484 7.235 50 30 KKEALN COc1cc(/C=N/c2cc(-c3nc4cc(Cl)ccc4o3)ccc2C)ccc1OC(=O)c1ccccc1Cl ZINC000002067741 551745688 /nfs/dbraw/zinc/74/56/88/551745688.db2.gz ZZSRDDYQHMFEIH-KPGMTVGESA-N 0 2 531.395 8.088 50 30 KKEALN O=C(CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1)Nc1cccc([N+](=O)[O-])c1 ZINC000002176728 551783454 /nfs/dbraw/zinc/78/34/54/551783454.db2.gz ONYHOYRHUCHIGR-FOKLQQMPSA-N 0 2 509.525 5.300 50 30 KKEALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(C)n(-c4sc5c(c4C#N)CCCC5)c3C)C2=O)cc1 ZINC000002295717 552089201 /nfs/dbraw/zinc/08/92/01/552089201.db2.gz IHRIAZBXICZFIH-HYARGMPZSA-N 0 2 514.607 5.176 50 30 KKEALN Oc1c(Br)cc(/C=N/c2ccc3oc(-c4cc(Cl)ccc4Cl)nc3c2)c(O)c1Br ZINC000003115214 552290361 /nfs/dbraw/zinc/29/03/61/552290361.db2.gz OWFYAYPHPMBUAK-ZNLRHDTNSA-N 0 2 557.025 7.488 50 30 KKEALN O=c1sc2ccccc2c(O)c1[C@H](CC(=NNc1ccccc1)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1 ZINC000004017652 552428656 /nfs/dbraw/zinc/42/86/56/552428656.db2.gz ZJRKWEFHLSKNRW-OUWJVFIXSA-N 0 2 631.595 9.435 50 30 KKEALN COc1ccc([C@H]2C(C(=O)c3ccccc3)C(=O)[C@](O)(CC(=O)c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000005544651 552504595 /nfs/dbraw/zinc/50/45/95/552504595.db2.gz IMKRISCWILHDNH-BZKUTMRRSA-N 0 2 535.596 5.922 50 30 KKEALN COc1ccc([C@H]2C(=C(O)c3ccccc3)C(=O)[C@](O)(CC(=O)c3ccccc3)N2c2ccc(OC)cc2)cc1 ZINC000005544651 552504596 /nfs/dbraw/zinc/50/45/96/552504596.db2.gz IMKRISCWILHDNH-BZKUTMRRSA-N 0 2 535.596 5.922 50 30 KKEALN Cc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(N3CCC(Cc4ccccc4)CC3)[nH]2)cc1 ZINC000006245513 552574147 /nfs/dbraw/zinc/57/41/47/552574147.db2.gz ULBZEZLGPGBMGB-NDZAJKAJSA-N 0 2 538.612 5.443 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006460374 552590204 /nfs/dbraw/zinc/59/02/04/552590204.db2.gz DHZIDYRXXMNOBR-PZVJUEDKSA-N 0 2 552.324 5.382 50 30 KKEALN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3Cl)s2)[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000008384058 552988724 /nfs/dbraw/zinc/98/87/24/552988724.db2.gz QNERLTIGPVOALI-QHCPKHFHSA-N 0 2 628.946 8.320 50 30 KKEALN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4c(C)cc(C)cc4C)S/C3=N/c3ccccc3)C2=O)c(C)c1 ZINC000008384833 552990134 /nfs/dbraw/zinc/99/01/34/552990134.db2.gz VMFQBYVWDGPDSG-LNMHZTQGSA-N 0 2 789.040 8.938 50 30 KKEALN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4c(C)cc(C)cc4C)S/C3=N/c3ccccc3)C2=O)c(C)c1 ZINC000008384833 552990136 /nfs/dbraw/zinc/99/01/36/552990136.db2.gz VMFQBYVWDGPDSG-LNMHZTQGSA-N 0 2 789.040 8.938 50 30 KKEALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCC#N ZINC000008432753 553027152 /nfs/dbraw/zinc/02/71/52/553027152.db2.gz VHJHWUQVPWFFDC-MSXFZWOLSA-N 0 2 604.501 5.884 50 30 KKEALN Cc1cc(C)n(-c2nc(N=NCc3cc(Br)cc([N+](=O)[O-])c3O)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000008456360 553074462 /nfs/dbraw/zinc/07/44/62/553074462.db2.gz WTUGHCGIIXYSAD-YSURURNPSA-N 0 2 603.235 5.003 50 30 KKEALN Nc1[nH]n(C(=O)c2ccc(Cl)cc2)c(=NC(=O)c2ccc(Cl)cc2)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000008694845 553120971 /nfs/dbraw/zinc/12/09/71/553120971.db2.gz FTFWIMJOCOCVQP-AICUOFBQSA-N 0 2 547.324 5.657 50 30 KKEALN N#Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1SCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008965456 553195001 /nfs/dbraw/zinc/19/50/01/553195001.db2.gz ODCFNDKGVHPGOM-UHFFFAOYSA-N 0 2 507.512 7.176 50 30 KKEALN CCCCCC(=O)N1c2ccccc2N=C2C[C@@H](c3ccc(Cl)cc3)CC(=O)C2[C@@H]1c1ccc(OC)cc1 ZINC000008970123 553195018 /nfs/dbraw/zinc/19/50/18/553195018.db2.gz QCBJOMIVFBYXRN-HEIROHQZSA-N 0 2 529.080 7.830 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)c(OC)c1 ZINC000009110981 553210113 /nfs/dbraw/zinc/21/01/13/553210113.db2.gz STZHJULUEGBVJZ-JCYPVTIPSA-N 0 2 509.480 5.905 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@@H]1c1ccc(O)cc1 ZINC000009360628 553248684 /nfs/dbraw/zinc/24/86/84/553248684.db2.gz KBNISJHISPYFMC-LJQANCHMSA-N 0 2 509.540 5.051 50 30 KKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009370662 553250173 /nfs/dbraw/zinc/25/01/73/553250173.db2.gz QQISIUOJKGJHGM-NOTUDOMSSA-N 0 2 504.380 6.030 50 30 KKEALN CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009846420 553311841 /nfs/dbraw/zinc/31/18/41/553311841.db2.gz WIIIQXSHUCIJOF-DASRABTFSA-N 0 2 510.443 5.858 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009851280 553313044 /nfs/dbraw/zinc/31/30/44/553313044.db2.gz GKVJXTVICDMSNE-DXWCKFLSSA-N 0 2 519.623 5.263 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009851280 553313047 /nfs/dbraw/zinc/31/30/47/553313047.db2.gz GKVJXTVICDMSNE-DXWCKFLSSA-N 0 2 519.623 5.263 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000013880253 553493876 /nfs/dbraw/zinc/49/38/76/553493876.db2.gz NNBFYFMSFUTILE-FZWCJVCJSA-N 0 2 505.615 5.818 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000013880253 553493877 /nfs/dbraw/zinc/49/38/77/553493877.db2.gz NNBFYFMSFUTILE-FZWCJVCJSA-N 0 2 505.615 5.818 50 30 KKEALN Cc1ccc2c(c1)N[C@H](c1cc(Br)c(O)c(Br)c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000014007711 553499021 /nfs/dbraw/zinc/49/90/21/553499021.db2.gz VKFWVFPKJFLPAJ-HXUWFJFHSA-N 0 2 506.238 6.448 50 30 KKEALN C=CC/N=C1/SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000017085122 553587603 /nfs/dbraw/zinc/58/76/03/553587603.db2.gz XTUJILCCZZEODA-RSTPCFTMSA-N 0 2 525.456 5.219 50 30 KKEALN C=CC/N=C1/S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000017085122 553587612 /nfs/dbraw/zinc/58/76/12/553587612.db2.gz XTUJILCCZZEODA-RSTPCFTMSA-N 0 2 525.456 5.219 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000018045470 553602190 /nfs/dbraw/zinc/60/21/90/553602190.db2.gz UKWMYKCAUUUUCA-QHCPKHFHSA-N 0 2 596.042 5.629 50 30 KKEALN C=C(C)COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OC ZINC000096115503 553726029 /nfs/dbraw/zinc/72/60/29/553726029.db2.gz LHTCPEJCLLVXFB-GOSISDBHSA-N 0 2 500.503 5.276 50 30 biogenic KKEALN COc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4cc(Br)c(O)c(Br)c4)C3=O)c2c1 ZINC000097947788 553788644 /nfs/dbraw/zinc/78/86/44/553788644.db2.gz FEWKKHJTZIQIGC-REZTVBANSA-N 0 2 568.268 5.539 50 30 KKEALN C[C@H](CCc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)CCc1ccccc1 ZINC000097948108 553791224 /nfs/dbraw/zinc/79/12/24/553791224.db2.gz UGSUMWOHFCPOCS-HDICACEKSA-N 0 2 552.506 5.803 50 30 KKEALN C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000097958617 553856247 /nfs/dbraw/zinc/85/62/47/553856247.db2.gz KDPMVKVICOTBGG-KQWNVCNZSA-N 0 2 591.458 6.459 50 30 KKEALN Cc1ccc(C)c(NN=C2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2c2ccccc2)c1 ZINC000097959194 553861736 /nfs/dbraw/zinc/86/17/36/553861736.db2.gz OCDLHCBSNCMLAI-KRUMMXJUSA-N 0 2 530.451 6.408 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960232 553869354 /nfs/dbraw/zinc/86/93/54/553869354.db2.gz PXULHBLLPZWLMQ-IOWWMNHBSA-N 0 2 580.150 7.468 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960232 553869358 /nfs/dbraw/zinc/86/93/58/553869358.db2.gz PXULHBLLPZWLMQ-IOWWMNHBSA-N 0 2 580.150 7.468 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960242 553869484 /nfs/dbraw/zinc/86/94/84/553869484.db2.gz FAYRCCCUIOQFSU-NFMXCSJRSA-N 0 2 533.650 5.306 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960242 553869488 /nfs/dbraw/zinc/86/94/88/553869488.db2.gz FAYRCCCUIOQFSU-NFMXCSJRSA-N 0 2 533.650 5.306 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960250 553869599 /nfs/dbraw/zinc/86/95/99/553869599.db2.gz WUNIWFOHVVBAQG-MOWOTRKXSA-N 0 2 563.676 5.314 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960250 553869605 /nfs/dbraw/zinc/86/96/05/553869605.db2.gz WUNIWFOHVVBAQG-MOWOTRKXSA-N 0 2 563.676 5.314 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960268 553869656 /nfs/dbraw/zinc/86/96/56/553869656.db2.gz WREDAWAJIIKKEG-YICFVICHSA-N 0 2 579.650 5.223 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960268 553869661 /nfs/dbraw/zinc/86/96/61/553869661.db2.gz WREDAWAJIIKKEG-YICFVICHSA-N 0 2 579.650 5.223 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960282 553869890 /nfs/dbraw/zinc/86/98/90/553869890.db2.gz ZUCLNYBEBGIRDS-HFBYFEGMSA-N 0 2 560.022 6.414 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960282 553869893 /nfs/dbraw/zinc/86/98/93/553869893.db2.gz ZUCLNYBEBGIRDS-HFBYFEGMSA-N 0 2 560.022 6.414 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960281 553869976 /nfs/dbraw/zinc/86/99/76/553869976.db2.gz ZUCLNYBEBGIRDS-HFJFZZAHSA-N 0 2 560.022 6.414 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960281 553869977 /nfs/dbraw/zinc/86/99/77/553869977.db2.gz ZUCLNYBEBGIRDS-HFJFZZAHSA-N 0 2 560.022 6.414 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960346 553870632 /nfs/dbraw/zinc/87/06/32/553870632.db2.gz YJFNXGHDEWECFP-RNMHXKJMSA-N 0 2 556.471 6.331 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000097960346 553870635 /nfs/dbraw/zinc/87/06/35/553870635.db2.gz YJFNXGHDEWECFP-RNMHXKJMSA-N 0 2 556.471 6.331 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960372 553870958 /nfs/dbraw/zinc/87/09/58/553870958.db2.gz QOGROXYAXKSWQL-UCSRTCPSSA-N 0 2 535.597 5.172 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960372 553870961 /nfs/dbraw/zinc/87/09/61/553870961.db2.gz QOGROXYAXKSWQL-UCSRTCPSSA-N 0 2 535.597 5.172 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960389 553871084 /nfs/dbraw/zinc/87/10/84/553871084.db2.gz OLLGLYMHSOVXHJ-HZVWYJMBSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960389 553871086 /nfs/dbraw/zinc/87/10/86/553871086.db2.gz OLLGLYMHSOVXHJ-HZVWYJMBSA-N 0 2 540.041 5.526 50 30 KKEALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)c(Br)c3)C2=O)c1C ZINC000097960540 553872231 /nfs/dbraw/zinc/87/22/31/553872231.db2.gz ACWRFAAZGXDADP-MTJSOVHGSA-N 0 2 530.378 6.023 50 30 KKEALN C[C@@H]1CCC[C@@H](C)N1c1nc(N=NCc2cccc([N+](=O)[O-])c2O)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000033353333 553924490 /nfs/dbraw/zinc/92/44/90/553924490.db2.gz WKCAIEXFIOELPP-OUNKDNHMSA-N 0 2 538.612 6.169 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000033355499 553934998 /nfs/dbraw/zinc/93/49/98/553934998.db2.gz ALMHBFVIOBNKKR-JOCHJYFZSA-N 0 2 600.005 5.460 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000097970174 553950348 /nfs/dbraw/zinc/95/03/48/553950348.db2.gz MWZXVQUNXAKKIH-MIDBOFFGSA-N 0 2 567.379 5.491 50 30 KKEALN C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000097984637 554017910 /nfs/dbraw/zinc/01/79/10/554017910.db2.gz MRDFBRAAENVBEE-RNPORBBMSA-N 0 2 731.636 5.992 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)[C@H](CC)Sc1nc(-c3cccc(OC)c3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000097995356 554034141 /nfs/dbraw/zinc/03/41/41/554034141.db2.gz QPKWGPFJCHPUQJ-IBGZPJMESA-N 0 2 552.678 5.356 50 30 KKEALN COc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4ccc(Oc5ccccc5)cc4)C3=O)n2)cc1 ZINC000097997105 554039859 /nfs/dbraw/zinc/03/98/59/554039859.db2.gz WFDRRQCDYKJADI-RIHQVDFKSA-N 0 2 545.624 6.830 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F ZINC000098046510 554139736 /nfs/dbraw/zinc/13/97/36/554139736.db2.gz HFQVYDGFSMIGAH-AREMUKBSSA-N 0 2 708.587 7.391 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccccc2F)cc1F ZINC000098047746 554155343 /nfs/dbraw/zinc/15/53/43/554155343.db2.gz MESZTILEZWORPK-SANMLTNESA-N 0 2 601.656 7.053 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC ZINC000098047770 554155814 /nfs/dbraw/zinc/15/58/14/554155814.db2.gz IMHXQFBGSPJKRP-MHZLTWQESA-N 0 2 720.623 7.260 50 30 KKEALN COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2c2nnc(SCc3cccc4ccccc43)s2)cc(Br)c1O ZINC000098047837 554156769 /nfs/dbraw/zinc/15/67/69/554156769.db2.gz IQFHAXNJYHUZDO-AREMUKBSSA-N 0 2 692.588 7.691 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000100006167 554178282 /nfs/dbraw/zinc/17/82/82/554178282.db2.gz GZAIXMXJTDVSOM-LEWJYISDSA-N 0 2 524.831 6.012 50 30 KKEALN Oc1ccc(/N=C\c2cc(Br)c(O)c(Br)c2O)cc1-c1nc2ccccc2s1 ZINC000100042517 554192584 /nfs/dbraw/zinc/19/25/84/554192584.db2.gz DALGDFVADQNEJF-AQHIEDMUSA-N 0 2 520.202 6.356 50 30 KKEALN Cc1ccc2nc(-c3cc(/N=C\c4cc(Br)c(O)c(Br)c4O)ccc3Cl)oc2c1 ZINC000100046749 554193871 /nfs/dbraw/zinc/19/38/71/554193871.db2.gz KYFLDTFTFWSBLK-MWYAZZEHSA-N 0 2 536.607 7.143 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)cc1OC ZINC000100302883 554291926 /nfs/dbraw/zinc/29/19/26/554291926.db2.gz MSUDICAHFRGZSR-RARRKCLYSA-N 0 2 567.379 5.491 50 30 KKEALN CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(O)cc2oc2cc(=O)ccc1-2 ZINC000100309323 554298468 /nfs/dbraw/zinc/29/84/68/554298468.db2.gz UDHKRSZNYLYOEP-UHFFFAOYSA-N 0 2 584.797 10.689 50 30 KKEALN O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1)c1cccc(Cl)c1 ZINC000100457284 554396637 /nfs/dbraw/zinc/39/66/37/554396637.db2.gz QLQSWYYUEMPICR-OKCVXOCRSA-N 0 2 520.372 7.201 50 30 KKEALN C=CCOC(=O)c1cc(-c2ccc(/C=C3\C(=O)NN(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000100541012 554413088 /nfs/dbraw/zinc/41/30/88/554413088.db2.gz FYAIESQVWCHQBZ-CPNJWEJPSA-N 0 2 527.758 5.167 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1 ZINC000101062613 554570705 /nfs/dbraw/zinc/57/07/05/554570705.db2.gz GLKMSWGKXIYXCP-IBOXJLQUSA-N 0 2 510.196 5.839 50 30 KKEALN COC(=O)c1c2c(sc1NC(=O)C[C@H]1S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000101125322 554644841 /nfs/dbraw/zinc/64/48/41/554644841.db2.gz BJYWUQQZKAREHD-MABPWNACSA-N 0 2 519.648 5.578 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000101338196 554734512 /nfs/dbraw/zinc/73/45/12/554734512.db2.gz YYEMOEGOSQKSLT-JOCHJYFZSA-N 0 2 597.049 6.622 50 30 KKEALN CCCCCCCCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000102056983 554872885 /nfs/dbraw/zinc/87/28/85/554872885.db2.gz ZXNVBICCNFVJLL-UHFFFAOYSA-N 0 2 515.545 8.832 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000102818556 555076401 /nfs/dbraw/zinc/07/64/01/555076401.db2.gz OMSFGVJTXMEPKB-UHFFFAOYSA-N 0 2 611.189 7.232 50 30 KKEALN O=C([O-])c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000105295363 571392491 /nfs/dbraw/zinc/39/24/91/571392491.db2.gz JWJQKUXXLPEPJD-RXZBRGEISA-N 0 2 511.625 7.393 50 30 KKEALN Oc1c(I)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(I)c3O)cc2)cc1 ZINC000150406306 571479644 /nfs/dbraw/zinc/47/96/44/571479644.db2.gz VHFPMVSEDDRLLZ-KBVBXEEASA-N 0 2 816.069 8.924 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000150433074 571494487 /nfs/dbraw/zinc/49/44/87/571494487.db2.gz ZYZIQJPQVZUCFM-QFIPXVFZSA-N 0 2 650.905 6.627 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000150433210 571494561 /nfs/dbraw/zinc/49/45/61/571494561.db2.gz RPRIMFQWZFVAEE-JOCHJYFZSA-N 0 2 616.460 5.974 50 30 KKEALN Cc1cccc(OS(=O)(=O)c2ccc3c(c2)/C(=N/O)c2cc(S(=O)(=O)Oc4ccccc4C)ccc2-3)c1 ZINC000198698774 571568542 /nfs/dbraw/zinc/56/85/42/571568542.db2.gz HQGFVIWLOLEIQX-DQSJHHFOSA-N 0 2 535.599 5.046 50 30 KKEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(Nc3cccc(Cl)c3)C4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000245226476 572203973 /nfs/dbraw/zinc/20/39/73/572203973.db2.gz YYOPFXIZVRDTNC-QHWMJAGHSA-N 0 2 821.320 5.724 50 30 KKEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C(=Nc1cccc(Cl)c1)C4=O)C2=O ZINC000245226476 572203975 /nfs/dbraw/zinc/20/39/75/572203975.db2.gz YYOPFXIZVRDTNC-QHWMJAGHSA-N 0 2 821.320 5.724 50 30 KKEALN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C2=O ZINC000245240423 572213781 /nfs/dbraw/zinc/21/37/81/572213781.db2.gz RKWNQZAGHWKBAH-SSEVTLNUSA-N 0 2 820.933 5.089 50 30 KKEALN CCOc1cc(C=c2sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)ccc1OCc1cccc(C)c1 ZINC000245326870 572232852 /nfs/dbraw/zinc/23/28/52/572232852.db2.gz MSBITWNEBKLAAA-DHUJRADRSA-N 0 2 618.755 6.272 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(C=Nc2ccc(C3(c4ccc(N=Cc5cc([N+](=O)[O-])ccc5O)cc4)c4ccccc4-c4ccccc43)cc2)c1 ZINC000252459946 572261208 /nfs/dbraw/zinc/26/12/08/572261208.db2.gz AITRIMUKCVUSEG-UHFFFAOYSA-N 0 2 646.659 8.779 50 30 KKEALN Cc1cc(C)c(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000252460241 572261236 /nfs/dbraw/zinc/26/12/36/572261236.db2.gz CVWPELNPZDGMIA-UHFFFAOYSA-N 0 2 510.579 5.863 50 30 KKEALN CCN1C(=O)C(CC(=O)Nc2cccc(NC(=O)C[C@@H]3SC(=Nc4ccccc4)N(CC)C3=O)c2)SC1=Nc1ccccc1 ZINC000252595022 572266933 /nfs/dbraw/zinc/26/69/33/572266933.db2.gz BXKIPUSGWOHZTN-WMPKNSHKSA-N 0 2 628.780 5.647 50 30 KKEALN CCN1C(=O)[C@@H](CC(=O)Nc2cccc(NC(=O)C[C@@H]3SC(=Nc4ccccc4)N(CC)C3=O)c2)SC1=Nc1ccccc1 ZINC000252595022 572266934 /nfs/dbraw/zinc/26/69/34/572266934.db2.gz BXKIPUSGWOHZTN-WMPKNSHKSA-N 0 2 628.780 5.647 50 30 KKEALN COc1ccc(N=C2S/C(=C/c3cc(Br)c(O)c(Br)c3)C(=O)N2CC(C)C)cc1 ZINC000252608331 572268082 /nfs/dbraw/zinc/26/80/82/572268082.db2.gz HJHFTBKAIXUWKR-XEOSYTLBSA-N 0 2 540.277 6.186 50 30 KKEALN Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2ccc(Br)cc2Br)C(=O)N1C ZINC000252617370 572269053 /nfs/dbraw/zinc/26/90/53/572269053.db2.gz KRHJELJNXJXMPM-INIZCTEOSA-N 0 2 545.684 5.764 50 30 KKEALN Cc1c(Cl)cccc1N=C1S[C@@H](CC(=O)Nc2ccc(Br)cc2Br)C(=O)N1C ZINC000252617370 572269054 /nfs/dbraw/zinc/26/90/54/572269054.db2.gz KRHJELJNXJXMPM-INIZCTEOSA-N 0 2 545.684 5.764 50 30 KKEALN Cc1ccccc1N=C1S/C(=C\c2c(Br)cc(Br)c(O)c2Br)C(=O)N1c1ccccc1C ZINC000252633757 572271723 /nfs/dbraw/zinc/27/17/23/572271723.db2.gz WGEUBCWNDCNCGH-AWCVCBGZSA-N 0 2 637.191 8.105 50 30 KKEALN Cc1cc(C)n(-c2nc(N=NCc3cc(Br)cc([N+](=O)[O-])c3O)nc(Nc3ccc(Br)cc3)n2)n1 ZINC000252635039 572271764 /nfs/dbraw/zinc/27/17/64/572271764.db2.gz WTUGHCGIIXYSAD-UHFFFAOYSA-N 0 2 603.235 5.003 50 30 KKEALN Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(N=Cc2cc(Br)ccc2O)c1 ZINC000252679853 572281442 /nfs/dbraw/zinc/28/14/42/572281442.db2.gz SDOUSYDPCPDKSX-UHFFFAOYSA-N 0 2 516.264 5.682 50 30 KKEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CON=C1C=C2CC[C@@H]3[C@@H]4CC[C@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253533708 572299565 /nfs/dbraw/zinc/29/95/65/572299565.db2.gz QEJFEIOBCOMMKR-MWTXYGHCSA-N 0 2 609.720 5.041 50 30 KKEALN Cc1ccc(Nc2ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)c(Nc3ccc(N=Cc4cc([N+](=O)[O-])ccc4O)cc3)c2)cc1 ZINC000254838412 572303707 /nfs/dbraw/zinc/30/37/07/572303707.db2.gz MGGCVYXREGKWFR-UHFFFAOYSA-N 0 2 670.563 8.411 50 30 KKEALN O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)[C@H]1c1ccccc1 ZINC000101055243 1069768983 /nfs/dbraw/zinc/76/89/83/1069768983.db2.gz NSSMEGKABSENDU-LCTXSJEWSA-N 0 2 574.272 7.769 50 30 KKEALN O=C1c2ccccc2/C(=N/c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2)[C@@H]1c1ccccc1 ZINC000101055247 1069768998 /nfs/dbraw/zinc/76/89/98/1069768998.db2.gz NSSMEGKABSENDU-CSHPTOAJSA-N 0 2 574.272 7.769 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(OCc3ccccc3)c(OC)c2)c([N+](=O)[O-])c1 ZINC000254406236 1072853936 /nfs/dbraw/zinc/85/39/36/1072853936.db2.gz UBDNOEQFPOLXIT-UHFFFAOYSA-N 0 2 562.604 5.438 50 30 KKEALN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 ZINC000000728520 551538897 /nfs/dbraw/zinc/53/88/97/551538897.db2.gz RATGILKHGUOGSA-NFQMXDRXSA-N 0 2 502.567 5.538 50 30 KKEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000001087294 551606639 /nfs/dbraw/zinc/60/66/39/551606639.db2.gz QLCSZHOXWNOXHE-YADHBBJMSA-N 0 2 520.412 5.367 50 30 KKEALN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Br)cc1 ZINC000001262503 551633713 /nfs/dbraw/zinc/63/37/13/551633713.db2.gz BOEXJQSUXRWLQJ-UHFFFAOYSA-N 0 2 597.516 5.475 50 30 KKEALN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1 ZINC000002067739 551745643 /nfs/dbraw/zinc/74/56/43/551745643.db2.gz RPDPRTIIUDPRIO-WCMJOSRZSA-N 0 2 545.820 8.189 50 30 KKEALN CCOc1cc(Br)c(Br)c(/C=N/c2ccc(O)c(-c3nc4ccc(C)cc4o3)c2)c1O ZINC000002067484 551745663 /nfs/dbraw/zinc/74/56/63/551745663.db2.gz HAMKLIAFCVSLQN-KBKYJPHKSA-N 0 2 546.215 6.889 50 30 KKEALN COc1ccc(-c2nc3cc(/N=C/c4ccc(-c5cccc(Cl)c5Cl)o4)ccc3o2)cc1Br ZINC000002067095 551745682 /nfs/dbraw/zinc/74/56/82/551745682.db2.gz RKMWBKBHDGDXEB-VFLNYLIXSA-N 0 2 542.216 8.583 50 30 KKEALN CCc1ccc(/N=C2\S/C(=C\c3cc(Br)c(O)c(Br)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000002093047 551759732 /nfs/dbraw/zinc/75/97/32/551759732.db2.gz IMKSZOXZKGNASH-PJRYGUNSSA-N 0 2 586.349 7.851 50 30 KKEALN CCOC(=O)CCc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)c(O)c(/N=C/c2cc(Cl)cc(Cl)c2O)c1 ZINC000002160740 551780734 /nfs/dbraw/zinc/78/07/34/551780734.db2.gz OXYQYOCSRAZHKJ-CHBSYIIJSA-N 0 2 570.256 7.414 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1cccc2c(/N=C/c3cc(Cl)cc(Cl)c3O)cccc12 ZINC000002832136 552197452 /nfs/dbraw/zinc/19/74/52/552197452.db2.gz YVROMXGJTDHHLJ-UYKANAEJSA-N 0 2 504.200 8.366 50 30 KKEALN Cc1cccc(OS(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)Oc4cccc(C)c4)ccc2-3)c1 ZINC000003074692 552285319 /nfs/dbraw/zinc/28/53/19/552285319.db2.gz JJLHOPCJFFZLFV-UHFFFAOYSA-N 0 2 535.599 5.046 50 30 KKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000003087776 552286432 /nfs/dbraw/zinc/28/64/32/552286432.db2.gz XDXXREIRLUWTJM-KIBLKLHPSA-N 0 2 500.736 6.892 50 30 KKEALN Cc1cccc2oc(-c3ccc(/N=C/c4cc(Br)c(O)c(Br)c4O)cc3)nc21 ZINC000003114057 552290123 /nfs/dbraw/zinc/29/01/23/552290123.db2.gz OTPAQVVNTZOOQE-YSURURNPSA-N 0 2 502.162 6.490 50 30 KKEALN CCC(=C(O)NC(=Nc1nc(=O)cc(CSc2ccc(C)cc2)[nH]1)Nc1cccc2ccccc21)c1ccccc1 ZINC000005928232 552513121 /nfs/dbraw/zinc/51/31/21/552513121.db2.gz ILSLPBQIRDZGAG-HHHXNRCGSA-N 0 2 561.711 7.124 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@H]2c2ccc(F)cc2)cc1 ZINC000006150606 552551438 /nfs/dbraw/zinc/55/14/38/552551438.db2.gz ZHZRYSKJTKPGCJ-QHCPKHFHSA-N 0 2 579.587 5.115 50 30 KKEALN CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006212975 552570655 /nfs/dbraw/zinc/57/06/55/552570655.db2.gz QRZCTDCDDZWZSA-QHCPKHFHSA-N 0 2 593.639 5.558 50 30 KKEALN O=C(c1cc2ccccc2o1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3Cl)s2)[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000008384055 552988750 /nfs/dbraw/zinc/98/87/50/552988750.db2.gz QNERLTIGPVOALI-HSZRJFAPSA-N 0 2 628.946 8.320 50 30 KKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000008385509 552990826 /nfs/dbraw/zinc/99/08/26/552990826.db2.gz IKMIJPSOTPHFBJ-FUSDPXDGSA-N 0 2 530.448 5.224 50 30 KKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000008385509 552990828 /nfs/dbraw/zinc/99/08/28/552990828.db2.gz IKMIJPSOTPHFBJ-FUSDPXDGSA-N 0 2 530.448 5.224 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c1O ZINC000008397863 552997784 /nfs/dbraw/zinc/99/77/84/552997784.db2.gz QGPWJWZLXCSOBQ-YVCJSRETSA-N 0 2 524.618 6.358 50 30 KKEALN Oc1c(Cl)cc(Cl)cc1/C=N/N=C1\SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1 ZINC000008399214 553000561 /nfs/dbraw/zinc/00/05/61/553000561.db2.gz GAFRLZYSMMBIDT-NUAXNDHMSA-N 0 2 544.467 8.103 50 30 KKEALN Oc1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3cc(N=Cc4cc(Br)cc(Br)c4O)ccc3[nH]2)cc1 ZINC000008426876 553019034 /nfs/dbraw/zinc/01/90/34/553019034.db2.gz OKIKXDSJDNFRPA-VVKIDXDZSA-N 0 2 748.067 9.192 50 30 KKEALN Oc1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3ccc(N=Cc4cc(Br)cc(Br)c4O)cc3[nH]2)cc1 ZINC000008426876 553019038 /nfs/dbraw/zinc/01/90/38/553019038.db2.gz OKIKXDSJDNFRPA-VVKIDXDZSA-N 0 2 748.067 9.192 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2ccncc2)o1 ZINC000009358463 553247466 /nfs/dbraw/zinc/24/74/66/553247466.db2.gz MTPRQYFSAUNLFQ-HXUWFJFHSA-N 0 2 504.593 5.218 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2ccncc2)o1 ZINC000009358467 553247581 /nfs/dbraw/zinc/24/75/81/553247581.db2.gz MTPRQYFSAUNLFQ-FQEVSTJZSA-N 0 2 504.593 5.218 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000009846494 553311854 /nfs/dbraw/zinc/31/18/54/553311854.db2.gz FWMOSYFFEPNGIS-FJOMVMCCSA-N 0 2 523.586 5.012 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000009846494 553311855 /nfs/dbraw/zinc/31/18/55/553311855.db2.gz FWMOSYFFEPNGIS-FJOMVMCCSA-N 0 2 523.586 5.012 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850783 553312850 /nfs/dbraw/zinc/31/28/50/553312850.db2.gz ZAGOWGQONIWMQF-DQHMDIJASA-N 0 2 505.571 5.163 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850783 553312851 /nfs/dbraw/zinc/31/28/51/553312851.db2.gz ZAGOWGQONIWMQF-DQHMDIJASA-N 0 2 505.571 5.163 50 30 KKEALN COc1ccc(CONC=NC(=O)[C@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000012952071 553428705 /nfs/dbraw/zinc/42/87/05/553428705.db2.gz VPBVICVEXYGEDG-JOCHJYFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1ccc(CON=CNC(=O)[C@H](c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000012952071 553428707 /nfs/dbraw/zinc/42/87/07/553428707.db2.gz VPBVICVEXYGEDG-JOCHJYFZSA-N 0 2 528.918 5.719 50 30 KKEALN COc1ccc(CON=CNC(O)=C(c2ccc(Cl)cc2)c2nc3ccccc3nc2C(F)(F)F)cc1 ZINC000012952071 553428708 /nfs/dbraw/zinc/42/87/08/553428708.db2.gz VPBVICVEXYGEDG-JOCHJYFZSA-N 0 2 528.918 5.719 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000013880240 553493842 /nfs/dbraw/zinc/49/38/42/553493842.db2.gz ARVMQKJURPIAMH-FJOMVMCCSA-N 0 2 521.570 5.114 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000013880240 553493845 /nfs/dbraw/zinc/49/38/45/553493845.db2.gz ARVMQKJURPIAMH-FJOMVMCCSA-N 0 2 521.570 5.114 50 30 KKEALN O=C1C(=NNc2ccc(Oc3ccccc3)cc2)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000018037818 553601759 /nfs/dbraw/zinc/60/17/59/553601759.db2.gz IUFKCMDAFZAELG-MDVFONAFSA-N 0 2 515.598 6.821 50 30 KKEALN O=[N+]([O-])c1ccccc1Nc1nc(N=NCc2cccc(I)c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000095100413 553698946 /nfs/dbraw/zinc/69/89/46/553698946.db2.gz UGWJCRHITQZEMF-OXUBWTJQSA-N 0 2 627.243 5.446 50 30 KKEALN CN(/N=C\c1cc([N+](=O)[O-])ccc1O)c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)n1 ZINC000023115509 553770719 /nfs/dbraw/zinc/77/07/19/553770719.db2.gz GOGPAEWCFFDLOG-YSMPRRRNSA-N 0 2 504.344 5.657 50 30 KKEALN C[C@@H](CCc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)CCc1ccccc1 ZINC000097948107 553791270 /nfs/dbraw/zinc/79/12/70/553791270.db2.gz UGSUMWOHFCPOCS-ROUUACIJSA-N 0 2 552.506 5.803 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960329 553870328 /nfs/dbraw/zinc/87/03/28/553870328.db2.gz QJWDXKVFKPIHPI-HAIIOQGTSA-N 0 2 559.644 5.201 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960329 553870333 /nfs/dbraw/zinc/87/03/33/553870333.db2.gz QJWDXKVFKPIHPI-HAIIOQGTSA-N 0 2 559.644 5.201 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960393 553871213 /nfs/dbraw/zinc/87/12/13/553871213.db2.gz CHNTTWDOFORURU-IOYDYCAWSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960393 553871220 /nfs/dbraw/zinc/87/12/20/553871220.db2.gz CHNTTWDOFORURU-IOYDYCAWSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960392 553871247 /nfs/dbraw/zinc/87/12/47/553871247.db2.gz DVHVFEIEEWJJMX-FJOMVMCCSA-N 0 2 540.041 5.526 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc(OC)c(OC)c2)cc1 ZINC000097960392 553871250 /nfs/dbraw/zinc/87/12/50/553871250.db2.gz DVHVFEIEEWJJMX-FJOMVMCCSA-N 0 2 540.041 5.526 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1 ZINC000097960396 553871282 /nfs/dbraw/zinc/87/12/82/553871282.db2.gz UEWULDUOTCRRJA-SFYCHCKNSA-N 0 2 528.055 5.739 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1 ZINC000097960396 553871283 /nfs/dbraw/zinc/87/12/83/553871283.db2.gz UEWULDUOTCRRJA-SFYCHCKNSA-N 0 2 528.055 5.739 50 30 KKEALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc2n1Cc1ccccc1C#N ZINC000097960513 553871903 /nfs/dbraw/zinc/87/19/03/553871903.db2.gz FOOXCUTWJMOKQW-OYKKKHCWSA-N 0 2 553.416 6.447 50 30 KKEALN C=CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1I ZINC000097960579 553872712 /nfs/dbraw/zinc/87/27/12/553872712.db2.gz JLSHNEGXBDNOOL-MHWRWJLKSA-N 0 2 644.203 5.366 50 30 KKEALN O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000097964259 553896936 /nfs/dbraw/zinc/89/69/36/553896936.db2.gz ZBOPVAGOJMWZRS-HDUHFAKSSA-N 0 2 540.475 5.277 50 30 KKEALN C=CCc1ccc(OCCn2cc(C=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c(OC)c1 ZINC000097967130 553913960 /nfs/dbraw/zinc/91/39/60/553913960.db2.gz VNNAYYWEUPWXRJ-XIEYBQDHSA-N 0 2 539.563 5.467 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 ZINC000033353992 553927870 /nfs/dbraw/zinc/92/78/70/553927870.db2.gz HAEARVJRGZVNOH-JOCHJYFZSA-N 0 2 552.033 5.380 50 30 KKEALN O=C([O-])c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@@H]4[C@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000035212598 554041657 /nfs/dbraw/zinc/04/16/57/554041657.db2.gz JWJQKUXXLPEPJD-BZOXFGMHSA-N 0 2 511.625 7.393 50 30 KKEALN CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(F)cc4)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000098046484 554139953 /nfs/dbraw/zinc/13/99/53/554139953.db2.gz GVQIFQORRLGGOW-RUZDIDTESA-N 0 2 644.577 8.238 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccco2)cc1OC ZINC000098047322 554149287 /nfs/dbraw/zinc/14/92/87/554149287.db2.gz LTVUFXWDTWCBIF-VWLOTQADSA-N 0 2 585.663 6.377 50 30 KKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc43)o2)n1 ZINC000098050563 554175187 /nfs/dbraw/zinc/17/51/87/554175187.db2.gz IAUMYAHNJDEZSL-IBGZPJMESA-N 0 2 518.023 6.339 50 30 KKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3cc(-c4ccc(Cl)cc4)nc4ccccc43)o2)n1 ZINC000098050563 554175190 /nfs/dbraw/zinc/17/51/90/554175190.db2.gz IAUMYAHNJDEZSL-IBGZPJMESA-N 0 2 518.023 6.339 50 30 KKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)cc1 ZINC000100241710 554260716 /nfs/dbraw/zinc/26/07/16/554260716.db2.gz CKOVNHQXOXCNQX-AZYSCILLSA-N 0 2 504.380 6.030 50 30 KKEALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)ccc1-2 ZINC000044459988 554302187 /nfs/dbraw/zinc/30/21/87/554302187.db2.gz ZAMQCVBIJDQZRQ-UHFFFAOYSA-N 0 2 641.571 6.533 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000053340547 554344262 /nfs/dbraw/zinc/34/42/62/554344262.db2.gz DHZIDYRXXMNOBR-VTJDKEBTSA-N 0 2 552.324 5.382 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000100603415 554431819 /nfs/dbraw/zinc/43/18/19/554431819.db2.gz YOWZRGPUTJZTCG-HSZRJFAPSA-N 0 2 596.042 5.629 50 30 KKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100658427 554438177 /nfs/dbraw/zinc/43/81/77/554438177.db2.gz DINHUIMGKQIYMY-UHFFFAOYSA-N 0 2 539.701 7.905 50 30 KKEALN C=CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000100681447 554447906 /nfs/dbraw/zinc/44/79/06/554447906.db2.gz VKGDIZSETHGCGZ-FQEVSTJZSA-N 0 2 561.418 6.332 50 30 KKEALN O=[N+]([O-])c1ccccc1Nc1nc(N=NCc2ccc(Br)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000101063448 554570938 /nfs/dbraw/zinc/57/09/38/554570938.db2.gz WTVARYFIZVWPPY-OXUBWTJQSA-N 0 2 580.243 5.604 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000101338197 554734791 /nfs/dbraw/zinc/73/47/91/554734791.db2.gz YYEMOEGOSQKSLT-QFIPXVFZSA-N 0 2 597.049 6.622 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ncc(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102537593 554956208 /nfs/dbraw/zinc/95/62/08/554956208.db2.gz ZGZORVXKWOMSQM-ZHHPLPSFSA-N 0 2 596.042 5.472 50 30 KKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)s2)cc1 ZINC000102560131 554967649 /nfs/dbraw/zinc/96/76/49/554967649.db2.gz SQKTUCBMBBYLFU-YDJIHCHBSA-N 0 2 505.577 5.064 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102649576 554995069 /nfs/dbraw/zinc/99/50/69/554995069.db2.gz JRXMEKUHXKDWEB-CSFOGAFKSA-N 0 2 552.324 5.382 50 30 KKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1cccc(Br)c1 ZINC000102873584 555104063 /nfs/dbraw/zinc/10/40/63/555104063.db2.gz UCXPQNOVRRRXOA-NPJIAGGLSA-N 0 2 536.422 5.405 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000103014702 555208541 /nfs/dbraw/zinc/20/85/41/555208541.db2.gz ZRQYOSIVWYAFOB-UHFFFAOYSA-N 0 2 625.216 7.540 50 30 KKEALN CC/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887143 571368566 /nfs/dbraw/zinc/36/85/66/571368566.db2.gz YKQPIJUYJBSOTE-NKWDDMGQSA-N 0 2 513.445 5.053 50 30 KKEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887143 571368569 /nfs/dbraw/zinc/36/85/69/571368569.db2.gz YKQPIJUYJBSOTE-NKWDDMGQSA-N 0 2 513.445 5.053 50 30 KKEALN O=C(CC1SC(=Nc2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000112243497 571435470 /nfs/dbraw/zinc/43/54/70/571435470.db2.gz LOLGQRWXFRJTLZ-JOCHJYFZSA-N 0 2 556.427 5.281 50 30 KKEALN O=C(C[C@H]1SC(=Nc2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000112243497 571435471 /nfs/dbraw/zinc/43/54/71/571435471.db2.gz LOLGQRWXFRJTLZ-JOCHJYFZSA-N 0 2 556.427 5.281 50 30 KKEALN Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3O)cc2)cc1 ZINC000150406338 571479567 /nfs/dbraw/zinc/47/95/67/571479567.db2.gz KNANRQPGSXZYES-GCFMLEDASA-N 0 2 619.140 9.098 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000150413151 571484828 /nfs/dbraw/zinc/48/48/28/571484828.db2.gz CGNINLSWZYXAQP-SANMLTNESA-N 0 2 636.557 8.521 50 30 KKEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(NC3CC3)C4=O)NC(=O)C(C)=CC=C[C@H](C)[C@@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000245240178 572213733 /nfs/dbraw/zinc/21/37/33/572213733.db2.gz MPGGPTSGIYWEOI-JHOOTERJSA-N 0 2 790.907 5.508 50 30 KKEALN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C2=O ZINC000245240420 572213860 /nfs/dbraw/zinc/21/38/60/572213860.db2.gz RKWNQZAGHWKBAH-DWNFVHOLSA-N 0 2 820.933 5.089 50 30 KKEALN COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(CCCCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)SC2=Nc2ccccc2)C1=O ZINC000252640601 572272235 /nfs/dbraw/zinc/27/22/35/572272235.db2.gz YVGKUEDVFMYQHG-LQFQNGICSA-N 0 2 792.984 7.885 50 30 KKEALN COc1ccccc1NC(=O)C[C@H]1SC(=Nc2ccccc2)N(CCCCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3OC)SC2=Nc2ccccc2)C1=O ZINC000252640601 572272236 /nfs/dbraw/zinc/27/22/36/572272236.db2.gz YVGKUEDVFMYQHG-LQFQNGICSA-N 0 2 792.984 7.885 50 30 KKEALN CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000101055240 1069769018 /nfs/dbraw/zinc/76/90/18/1069769018.db2.gz KLGWFBUHDHGZAW-FFBNYTFJSA-N 0 2 585.208 6.098 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2ccc(OCC(=O)Nc3c(C)cc(C)cc3C)c(OC)c2)c([N+](=O)[O-])c1 ZINC000254292420 1072844341 /nfs/dbraw/zinc/84/43/41/1072844341.db2.gz UXTUYTNQZRDUER-UHFFFAOYSA-N 0 2 647.710 5.802 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000254520395 1072862340 /nfs/dbraw/zinc/86/23/40/1072862340.db2.gz NJULEYJYDJFSHD-UHFFFAOYSA-N 0 2 532.578 5.429 50 30 KKEALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c3ccccc3[nH]c2-c2ccccc2)cc1 ZINC000254763667 1072878042 /nfs/dbraw/zinc/87/80/42/1072878042.db2.gz QCIOHTDTAPSQPN-UHFFFAOYSA-N 0 2 541.589 5.999 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)[C@@H](C#N)C(N)=O ZINC000001203785 1072889861 /nfs/dbraw/zinc/88/98/61/1072889861.db2.gz STVKGXUKYGKAFO-XLIONFOSSA-N 0 2 587.297 5.292 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Nc3nc(N(c4ccccc4)c4ccccc4)nc(N4CCOCC4)n3)c2)c1 ZINC000068572906 1072900889 /nfs/dbraw/zinc/90/08/89/1072900889.db2.gz NKXCCLIJXWJVHQ-STKMKYKTSA-N 0 2 588.628 6.286 50 30 KKEALN Cc1[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(c1c(C)[nH]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000150482597 1072904866 /nfs/dbraw/zinc/90/48/66/1072904866.db2.gz QLAGUNFOVHEFHM-RYUDHWBXSA-N 0 2 661.412 6.147 50 30 KKEALN O=C(C[C@H]1S/C(=N\C(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000001470579 551680160 /nfs/dbraw/zinc/68/01/60/551680160.db2.gz NHNVGGXQOVRQIE-XFMXRJAISA-N 0 2 508.397 5.123 50 30 KKEALN COc1c(/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c(/N=C/c2cc(Cl)cc(Cl)c2O)cc1C(C)(C)C ZINC000003046844 552276192 /nfs/dbraw/zinc/27/61/92/552276192.db2.gz MBIDGQLEIRGEGM-PHBQLMGTSA-N 0 2 554.301 8.827 50 30 KKEALN Cc1c(Br)c(O)c(Br)c(O)c1/C=N/c1ccc2oc(-c3cccc(F)c3)nc2c1 ZINC000003113127 552289854 /nfs/dbraw/zinc/28/98/54/552289854.db2.gz VNNXDCJAGITXCL-YCPBAFNGSA-N 0 2 520.152 6.629 50 30 KKEALN COc1cc(Br)c(Br)c(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O ZINC000003113595 552289861 /nfs/dbraw/zinc/28/98/61/552289861.db2.gz JSDCXDXPFRSNGV-KIBLKLHPSA-N 0 2 532.188 6.499 50 30 KKEALN COc1ccc(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3)nc(NCc3ccco3)n2)cc1 ZINC000004044940 552430590 /nfs/dbraw/zinc/43/05/90/552430590.db2.gz YPHQABTZFTWPLO-KBKYJPHKSA-N 0 2 589.248 5.506 50 30 KKEALN COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCc2ccccc2)ccc1OCc1ccccc1 ZINC000004638898 552470071 /nfs/dbraw/zinc/47/00/71/552470071.db2.gz WLWZBKBVFZVBTJ-YTTGMZPUSA-N 0 2 559.618 6.841 50 30 KKEALN O=S(=O)(Nc1cccc2ccccc21)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Nc3cccc4ccccc43)ccc1-2 ZINC000005344922 552497695 /nfs/dbraw/zinc/49/76/95/552497695.db2.gz SNPMBVFBYXLMRY-UHFFFAOYSA-N 0 2 605.697 6.802 50 30 KKEALN O=C(Nc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2)c1 ZINC000006146973 552548567 /nfs/dbraw/zinc/54/85/67/552548567.db2.gz JMKSQSSPWFJCTI-UHFFFAOYSA-N 0 2 541.963 6.308 50 30 KKEALN N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006189599 552562902 /nfs/dbraw/zinc/56/29/02/552562902.db2.gz KCEWBLALPKPKCW-UHFFFAOYSA-N 0 2 581.648 5.689 50 30 KKEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000006600414 552602513 /nfs/dbraw/zinc/60/25/13/552602513.db2.gz ZDTZOQFYIZREPO-OVVQPSECSA-N 0 2 573.089 7.010 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c2ccccc2)c1O ZINC000008397868 552997847 /nfs/dbraw/zinc/99/78/47/552997847.db2.gz RURYPXMORBPALD-KUNPSIRNSA-N 0 2 622.722 8.530 50 30 KKEALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=C(C(F)(F)F)C(F)(F)F)C(F)(F)C(F)(F)F)cc2)s1 ZINC000008427377 553019917 /nfs/dbraw/zinc/01/99/17/553019917.db2.gz LBMPIUFCACVAGT-UHFFFAOYSA-N 0 2 623.495 5.764 50 30 KKEALN Oc1c(Br)cc(CN=Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1Br ZINC000008694752 553120621 /nfs/dbraw/zinc/12/06/21/553120621.db2.gz MZYLNJPTBWJDKN-BRJLIKDPSA-N 0 2 571.233 5.741 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000009272154 553231541 /nfs/dbraw/zinc/23/15/41/553231541.db2.gz SSYHZGGVVDVVAS-HXUWFJFHSA-N 0 2 513.384 5.305 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009601469 553286649 /nfs/dbraw/zinc/28/66/49/553286649.db2.gz ARVMQKJURPIAMH-IOYDYCAWSA-N 0 2 521.570 5.114 50 30 KKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000009601469 553286652 /nfs/dbraw/zinc/28/66/52/553286652.db2.gz ARVMQKJURPIAMH-IOYDYCAWSA-N 0 2 521.570 5.114 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009850313 553312553 /nfs/dbraw/zinc/31/25/53/553312553.db2.gz XUTVZXKCWNZQSH-IOYDYCAWSA-N 0 2 507.587 5.394 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009850313 553312556 /nfs/dbraw/zinc/31/25/56/553312556.db2.gz XUTVZXKCWNZQSH-IOYDYCAWSA-N 0 2 507.587 5.394 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850732 553312792 /nfs/dbraw/zinc/31/27/92/553312792.db2.gz RBHIOAFCWSBZAH-JVEWKGNHSA-N 0 2 505.571 5.163 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1 ZINC000009850732 553312796 /nfs/dbraw/zinc/31/27/96/553312796.db2.gz RBHIOAFCWSBZAH-JVEWKGNHSA-N 0 2 505.571 5.163 50 30 KKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009851224 553312942 /nfs/dbraw/zinc/31/29/42/553312942.db2.gz DRXMTMVZTBBKQW-KUEVPICXSA-N 0 2 517.960 6.519 50 30 KKEALN O=C(C[C@@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009851224 553312946 /nfs/dbraw/zinc/31/29/46/553312946.db2.gz DRXMTMVZTBBKQW-KUEVPICXSA-N 0 2 517.960 6.519 50 30 KKEALN CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000012628423 553405263 /nfs/dbraw/zinc/40/52/63/553405263.db2.gz LOHXNRBXGGMCRL-DASRABTFSA-N 0 2 510.443 5.858 50 30 KKEALN CCCCCCCC[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)OCCC(C)C)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000070665538 553596604 /nfs/dbraw/zinc/59/66/04/553596604.db2.gz RYYYEQDZTJMHCQ-SQAPQNDCSA-N 0 2 500.808 9.884 50 30 biogenic KKEALN CCC(=C(O)NC(=Nc1nc(=O)cc(CSc2ccc(C)cc2)[nH]1)Nc1cccc2ccccc21)c1ccccc1 ZINC000017821078 553599950 /nfs/dbraw/zinc/59/99/50/553599950.db2.gz ILSLPBQIRDZGAG-MHZLTWQESA-N 0 2 561.711 7.124 50 30 KKEALN Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCNC(=NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)ccc12 ZINC000079204486 553669867 /nfs/dbraw/zinc/66/98/67/553669867.db2.gz MULTWLGLUOKRAO-XIFFEERXSA-N 0 2 733.778 6.528 50 30 biogenic KKEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N(C)Cc3ccccc3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000085896181 553690896 /nfs/dbraw/zinc/69/08/96/553690896.db2.gz ADWARAKZGQFXEL-OIVMLZNESA-N 0 2 814.929 5.090 50 30 KKEALN Cc1cc(Oc2ccc(C(F)(F)F)cc2NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C)c1Cl ZINC000095748064 553712674 /nfs/dbraw/zinc/71/26/74/553712674.db2.gz NSQSSOOJLJVHDT-UHFFFAOYSA-N 0 2 591.879 8.606 50 30 KKEALN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 ZINC000096287846 553738919 /nfs/dbraw/zinc/73/89/19/553738919.db2.gz GLHPGZLPYRNVAR-DWACAAAGSA-N 0 2 510.546 5.405 50 30 KKEALN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4c(C)cc(C)cc4C)S/C3=N/c3ccccc3)C2=O)c(C)c1 ZINC000097944340 553769275 /nfs/dbraw/zinc/76/92/75/553769275.db2.gz VMFQBYVWDGPDSG-JNKLVJPDSA-N 0 2 789.040 8.938 50 30 KKEALN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCCCN3C(=O)[C@H](CC(=O)Nc4c(C)cc(C)cc4C)S/C3=N/c3ccccc3)C2=O)c(C)c1 ZINC000097944340 553769280 /nfs/dbraw/zinc/76/92/80/553769280.db2.gz VMFQBYVWDGPDSG-JNKLVJPDSA-N 0 2 789.040 8.938 50 30 KKEALN O=C(NCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097948466 553794170 /nfs/dbraw/zinc/79/41/70/553794170.db2.gz BMFRLMQUZPODCE-UHFFFAOYSA-N 0 2 572.284 5.121 50 30 KKEALN C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000097948889 553797606 /nfs/dbraw/zinc/79/76/06/553797606.db2.gz BZIHEQIKCIYQNH-NFHPNIGFSA-N 0 2 612.646 6.970 50 30 KKEALN O=C(NCCCCCCNC(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959335 553862942 /nfs/dbraw/zinc/86/29/42/553862942.db2.gz CELVSXGSYPHEER-UHFFFAOYSA-N 0 2 732.300 7.416 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960234 553869339 /nfs/dbraw/zinc/86/93/39/553869339.db2.gz WAZSHTXQUPZTKB-POUDIUBESA-N 0 2 597.703 7.868 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccccc3)C2=O)cc1 ZINC000097960234 553869343 /nfs/dbraw/zinc/86/93/43/553869343.db2.gz WAZSHTXQUPZTKB-POUDIUBESA-N 0 2 597.703 7.868 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960257 553869456 /nfs/dbraw/zinc/86/94/56/553869456.db2.gz MFXWPLZRLPOKMS-FZWCJVCJSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960257 553869458 /nfs/dbraw/zinc/86/94/58/553869458.db2.gz MFXWPLZRLPOKMS-FZWCJVCJSA-N 0 2 537.613 5.055 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960267 553869523 /nfs/dbraw/zinc/86/95/23/553869523.db2.gz WREDAWAJIIKKEG-VFPKNACXSA-N 0 2 579.650 5.223 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960267 553869527 /nfs/dbraw/zinc/86/95/27/553869527.db2.gz WREDAWAJIIKKEG-VFPKNACXSA-N 0 2 579.650 5.223 50 30 KKEALN COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960238 553869633 /nfs/dbraw/zinc/86/96/33/553869633.db2.gz MEPOJPSUWVYYOU-CRJKIWQRSA-N 0 2 615.630 5.712 50 30 KKEALN COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960238 553869638 /nfs/dbraw/zinc/86/96/38/553869638.db2.gz MEPOJPSUWVYYOU-CRJKIWQRSA-N 0 2 615.630 5.712 50 30 KKEALN COc1ccccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000097960243 553869678 /nfs/dbraw/zinc/86/96/78/553869678.db2.gz BCXUXDOWQPUUOZ-DXWCKFLSSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000097960243 553869682 /nfs/dbraw/zinc/86/96/82/553869682.db2.gz BCXUXDOWQPUUOZ-DXWCKFLSSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960289 553869981 /nfs/dbraw/zinc/86/99/81/553869981.db2.gz BQIIHQOUOYHBIC-OJEZVBBGSA-N 0 2 554.068 5.569 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960289 553869985 /nfs/dbraw/zinc/86/99/85/553869985.db2.gz BQIIHQOUOYHBIC-OJEZVBBGSA-N 0 2 554.068 5.569 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960309 553870197 /nfs/dbraw/zinc/87/01/97/553870197.db2.gz GCWBIVNGUCISFY-KOHVVVGESA-N 0 2 554.043 5.859 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960309 553870201 /nfs/dbraw/zinc/87/02/01/553870201.db2.gz GCWBIVNGUCISFY-KOHVVVGESA-N 0 2 554.043 5.859 50 30 KKEALN CCCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)OCC)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000097960322 553870266 /nfs/dbraw/zinc/87/02/66/553870266.db2.gz HHBPLOFZOFFWHP-JALILWDOSA-N 0 2 538.453 5.636 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960354 553870601 /nfs/dbraw/zinc/87/06/01/553870601.db2.gz CDEBXFUXVAYEDL-XMWFGAJLSA-N 0 2 566.035 5.406 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960354 553870604 /nfs/dbraw/zinc/87/06/04/553870604.db2.gz CDEBXFUXVAYEDL-XMWFGAJLSA-N 0 2 566.035 5.406 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccccc2)cc1 ZINC000097960342 553870627 /nfs/dbraw/zinc/87/06/27/553870627.db2.gz BKRZCFAMWYLLOF-SUYRBLAESA-N 0 2 536.053 5.720 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CCc2ccccc2)cc1 ZINC000097960342 553870630 /nfs/dbraw/zinc/87/06/30/553870630.db2.gz BKRZCFAMWYLLOF-SUYRBLAESA-N 0 2 536.053 5.720 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960330 553870681 /nfs/dbraw/zinc/87/06/81/553870681.db2.gz QJWDXKVFKPIHPI-XIEXQXBSSA-N 0 2 559.644 5.201 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)OCC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000097960330 553870682 /nfs/dbraw/zinc/87/06/82/553870682.db2.gz QJWDXKVFKPIHPI-XIEXQXBSSA-N 0 2 559.644 5.201 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1 ZINC000097960395 553871260 /nfs/dbraw/zinc/87/12/60/553871260.db2.gz UEWULDUOTCRRJA-UBUZMBAGSA-N 0 2 528.055 5.739 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2cccs2)cc1 ZINC000097960395 553871262 /nfs/dbraw/zinc/87/12/62/553871262.db2.gz UEWULDUOTCRRJA-UBUZMBAGSA-N 0 2 528.055 5.739 50 30 KKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OCC)c1OCc1ccc(Br)cc1 ZINC000097960510 553871924 /nfs/dbraw/zinc/87/19/24/553871924.db2.gz HQTTXZCPRHAQGZ-ZVHZXABRSA-N 0 2 640.328 7.425 50 30 KKEALN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000097966172 553907414 /nfs/dbraw/zinc/90/74/14/553907414.db2.gz BJEVIXDRCUQESE-HZXCKYEYSA-N 0 2 538.787 5.847 50 30 KKEALN COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(I)c1OCc1ccccc1C#N ZINC000097966211 553907628 /nfs/dbraw/zinc/90/76/28/553907628.db2.gz MITDRGWNKLFDKZ-RGVLZGJSSA-N 0 2 593.377 5.566 50 30 KKEALN O=C1/C(=C/c2cc(Br)c(O)c(Br)c2)S/C(=N\c2ccccc2)N1c1ccccc1 ZINC000033355424 553934783 /nfs/dbraw/zinc/93/47/83/553934783.db2.gz YAMUEKACRHGQCZ-YERBRMDYSA-N 0 2 530.241 6.726 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000033355501 553934957 /nfs/dbraw/zinc/93/49/57/553934957.db2.gz ALMHBFVIOBNKKR-QFIPXVFZSA-N 0 2 600.005 5.460 50 30 KKEALN CCCCCCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000097970639 553956781 /nfs/dbraw/zinc/95/67/81/553956781.db2.gz IEZZKXSJGZQZJT-UHFFFAOYSA-N 0 2 561.708 6.872 50 30 KKEALN Cc1ccc(Nc2nc(N=NCc3cc(Br)c(O)c(Br)c3)nc(N3CCC(Cc4ccccc4)CC3)n2)cc1 ZINC000098002647 554053871 /nfs/dbraw/zinc/05/38/71/554053871.db2.gz XSACYUPQAXRMID-CAQPMQTCSA-N 0 2 651.407 7.059 50 30 KKEALN O=[N+]([O-])c1cc(/C=N/c2ccc3nc(SCc4ccc(Br)cc4)sc3c2)ccc1O ZINC000035959135 554108058 /nfs/dbraw/zinc/10/80/58/554108058.db2.gz SYMTXHXRRXOUDH-FOKLQQMPSA-N 0 2 500.399 6.716 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccco2)cc1OC ZINC000098047321 554149265 /nfs/dbraw/zinc/14/92/65/554149265.db2.gz LTVUFXWDTWCBIF-RUZDIDTESA-N 0 2 585.663 6.377 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2cccc(Br)c2)cc1F ZINC000098047316 554149339 /nfs/dbraw/zinc/14/93/39/554149339.db2.gz OPSLOZXNVGECRK-SANMLTNESA-N 0 2 662.562 7.677 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC ZINC000098047796 554156135 /nfs/dbraw/zinc/15/61/35/554156135.db2.gz LJWZGIJDZVDQMR-MHZLTWQESA-N 0 2 664.592 8.091 50 30 KKEALN CCCCCCCCCCCCCCCCCCNC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098048297 554160982 /nfs/dbraw/zinc/16/09/82/554160982.db2.gz XXUGORHIFXJEKB-HXUWFJFHSA-N 0 2 581.551 9.399 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1 ZINC000100455030 554395926 /nfs/dbraw/zinc/39/59/26/554395926.db2.gz LTQHEFZECDKIKK-VTJDKEBTSA-N 0 2 528.324 6.650 50 30 KKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)c(F)c3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000100677192 554444197 /nfs/dbraw/zinc/44/41/97/554444197.db2.gz IKVFFZMNHYIOOA-SFHVURJKSA-N 0 2 535.380 5.775 50 30 KKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000101417663 554766482 /nfs/dbraw/zinc/76/64/82/554766482.db2.gz NYZLFEYXFUWBDQ-CLJLJLNGSA-N 0 2 522.033 6.586 50 30 KKEALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2 ZINC000101470976 554781702 /nfs/dbraw/zinc/78/17/02/554781702.db2.gz LGUBEWNTCYPIGI-SANMLTNESA-N 0 2 513.491 5.516 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(C2=NN(c3ccccc3)C(=O)C2)C1=O ZINC000102055662 554872821 /nfs/dbraw/zinc/87/28/21/554872821.db2.gz FSGHLHYYNXAXFF-AREMUKBSSA-N 0 2 509.735 7.764 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2cc(=O)n(-c3ccccc3)[nH]2)C1=O ZINC000102055662 554872823 /nfs/dbraw/zinc/87/28/23/554872823.db2.gz FSGHLHYYNXAXFF-AREMUKBSSA-N 0 2 509.735 7.764 50 30 KKEALN C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102641449 554990723 /nfs/dbraw/zinc/99/07/23/554990723.db2.gz PCZQPQFVEMUPLC-GSYBUTJLSA-N 0 2 532.596 5.606 50 30 KKEALN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(OCc4ccccc4)c3)ccc2O1 ZINC000102641449 554990724 /nfs/dbraw/zinc/99/07/24/554990724.db2.gz PCZQPQFVEMUPLC-GSYBUTJLSA-N 0 2 532.596 5.606 50 30 KKEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3ccc(Br)c(C)c3C)N=C2C)c(C#N)c1C ZINC000103646247 555460793 /nfs/dbraw/zinc/46/07/93/555460793.db2.gz FYZJNXAFRDMVPK-YBEGLDIGSA-N 0 2 501.406 5.203 50 30 KKEALN C=CC/N=C1\SC(CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887161 571368606 /nfs/dbraw/zinc/36/86/06/571368606.db2.gz XTUJILCCZZEODA-MAVBTGMRSA-N 0 2 525.456 5.219 50 30 KKEALN C=CC/N=C1\S[C@H](CC(=O)Nc2ccc(I)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887161 571368608 /nfs/dbraw/zinc/36/86/08/571368608.db2.gz XTUJILCCZZEODA-MAVBTGMRSA-N 0 2 525.456 5.219 50 30 KKEALN Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000108250489 571422883 /nfs/dbraw/zinc/42/28/83/571422883.db2.gz QVWMRSITEFAUDV-OAQYLSRUSA-N 0 2 524.831 6.221 50 30 KKEALN Oc1ccc(Cc2ccc(O)c(/N=C/c3cc(Cl)cc(Br)c3O)c2)cc1/N=C/c1cc(Cl)cc(Br)c1O ZINC000150351356 571462170 /nfs/dbraw/zinc/46/21/70/571462170.db2.gz WPEBDAFUTONLNL-VVKIDXDZSA-N 0 2 665.165 8.433 50 30 KKEALN Oc1ccc(Cc2ccc(O)c(/N=C/c3cc(Br)cc(Br)c3O)c2)cc1/N=C/c1cc(Br)cc(Br)c1O ZINC000150406260 571479606 /nfs/dbraw/zinc/47/96/06/571479606.db2.gz CBBCPPZXWPGBGH-VVKIDXDZSA-N 0 2 754.067 8.651 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1F ZINC000150413147 571484570 /nfs/dbraw/zinc/48/45/70/571484570.db2.gz CGNINLSWZYXAQP-AREMUKBSSA-N 0 2 636.557 8.521 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000150433280 571494541 /nfs/dbraw/zinc/49/45/41/571494541.db2.gz LAODITYOIOZXIK-JOCHJYFZSA-N 0 2 616.460 5.974 50 30 KKEALN COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1OC ZINC000150447243 571501345 /nfs/dbraw/zinc/50/13/45/571501345.db2.gz GQVBCVKBRZEWRI-DEOSSOPVSA-N 0 2 642.067 5.338 50 30 KKEALN CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(Nc3ccc(F)cc3)C4=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O 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CCOC(=O)c1c(C)c(C)sc1NC(=O)C[C@H]1SC(=Nc2ccccc2)N(c2ccccc2)C1=O ZINC000252637327 572272003 /nfs/dbraw/zinc/27/20/03/572272003.db2.gz XRYLRQXLJMEVBQ-HXUWFJFHSA-N 0 2 507.637 5.707 50 30 KKEALN CCc1ccccc1NC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O ZINC000253387630 572282573 /nfs/dbraw/zinc/28/25/73/572282573.db2.gz IZDYRXBFTDBGQL-NGZGZMSRSA-N 0 2 772.892 5.062 50 30 KKEALN COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CO/N=C1\C=C2CC[C@@H]3[C@H]4CC[C@@H](C(C)=O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253504168 572296455 /nfs/dbraw/zinc/29/64/55/572296455.db2.gz QEJFEIOBCOMMKR-ZNWHDXIPSA-N 0 2 609.720 5.041 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(Nc3nc(N(c4ccccc4)c4ccccc4)nc(N4CCCCC4)n3)c2)c1 ZINC000068572910 1072901021 /nfs/dbraw/zinc/90/10/21/1072901021.db2.gz NTMDEEKHRFQDNB-PPFNPFNJSA-N 0 2 586.656 7.440 50 30 KKEALN 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CC(C)Oc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)cc(Br)c2O)c1 ZINC000002384812 552108073 /nfs/dbraw/zinc/10/80/73/552108073.db2.gz NWFYQYKHNJLHHS-ZVBGSRNCSA-N 0 2 512.227 5.508 50 30 KKEALN CCCCCCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000002593946 552133802 /nfs/dbraw/zinc/13/38/02/552133802.db2.gz RYHYXITZQKZOJS-UHFFFAOYSA-N 0 2 583.552 7.676 50 30 KKEALN Cc1ccccc1OS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccccc3C)ccc1-2 ZINC000003077004 552285280 /nfs/dbraw/zinc/28/52/80/552285280.db2.gz UKIQZYCAVKCOGT-UHFFFAOYSA-N 0 2 535.599 5.046 50 30 KKEALN Cc1ccc(S(=O)(=O)N=C(O)Nc2ccc(Oc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1 ZINC000003078752 552285375 /nfs/dbraw/zinc/28/53/75/552285375.db2.gz PDIIZWSCINOOFK-UHFFFAOYSA-N 0 2 518.435 6.540 50 30 KKEALN Oc1c(Br)cc(/C=N/c2ccc3oc(-c4cccc(F)c4)nc3c2)c(O)c1Br ZINC000003113101 552289900 /nfs/dbraw/zinc/28/99/00/552289900.db2.gz GEEYOIPECIZCHS-PGGKNCGUSA-N 0 2 506.125 6.321 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(OC(=O)c5ccc(Br)cc5)cc4)ccc3O)nc2c1 ZINC000003116356 552290414 /nfs/dbraw/zinc/29/04/14/552290414.db2.gz ZDABQFUMDWGKNE-OKCVXOCRSA-N 0 2 527.374 7.241 50 30 KKEALN O=C1c2ccccc2/C(=N/c2ccc(/N=C\c3cc(Br)cc(Br)c3O)cc2)[C@@H]1c1ccccc1 ZINC000004577869 552468988 /nfs/dbraw/zinc/46/89/88/552468988.db2.gz NSSMEGKABSENDU-UTCXWZAKSA-N 0 2 574.272 7.769 50 30 KKEALN CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006016180 552519568 /nfs/dbraw/zinc/51/95/68/552519568.db2.gz JVUNLHHAMWYDSD-QHCPKHFHSA-N 0 2 579.612 5.383 50 30 KKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000008385510 552990834 /nfs/dbraw/zinc/99/08/34/552990834.db2.gz IKMIJPSOTPHFBJ-WWTGGXICSA-N 0 2 530.448 5.224 50 30 KKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000008385510 552990836 /nfs/dbraw/zinc/99/08/36/552990836.db2.gz IKMIJPSOTPHFBJ-WWTGGXICSA-N 0 2 530.448 5.224 50 30 KKEALN Oc1c(I)cc(I)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(I)cc(I)c3O)cc2)cc1 ZINC000008426983 553019131 /nfs/dbraw/zinc/01/91/31/553019131.db2.gz BBUFBQQGIQABGP-KBVBXEEASA-N 0 2 910.069 8.608 50 30 KKEALN CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)nc1-c1ccccc1 ZINC000008435276 553030134 /nfs/dbraw/zinc/03/01/34/553030134.db2.gz PIJVJRYHBWZDFA-UHFFFAOYSA-N 0 2 573.803 8.864 50 30 KKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000008743997 553133912 /nfs/dbraw/zinc/13/39/12/553133912.db2.gz LSYABCVXXSIWDC-CVJKAFSHSA-N 0 2 509.480 5.905 50 30 KKEALN O=C(CC1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771372 553141313 /nfs/dbraw/zinc/14/13/13/553141313.db2.gz KPLWKORIVJBRLF-OKDWRDSESA-N 0 2 509.075 6.025 50 30 KKEALN O=C(C[C@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O)Nc1ccccc1 ZINC000008771372 553141315 /nfs/dbraw/zinc/14/13/15/553141315.db2.gz KPLWKORIVJBRLF-OKDWRDSESA-N 0 2 509.075 6.025 50 30 KKEALN O=C([O-])c1ccc(/[NH+]=C2/C=CC3=N[C@]45CCCC[C@@H]4[C@@H](c4ccccc4)C=C(c4ccccc4)N5C3=C2)cc1 ZINC000008926119 553191065 /nfs/dbraw/zinc/19/10/65/553191065.db2.gz JWJQKUXXLPEPJD-ODKCFAMQSA-N 0 2 511.625 7.393 50 30 KKEALN CC(=Nc1cccc(F)c1)c1c(CSc2ccc(Cl)cc2)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000009065133 553205772 /nfs/dbraw/zinc/20/57/72/553205772.db2.gz KJBNUGPQHARUFZ-RWPZCVJISA-N 0 2 509.031 7.413 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4F)s3)[C@@H]2c2cccnc2)o1 ZINC000009350546 553245349 /nfs/dbraw/zinc/24/53/49/553245349.db2.gz QERJUCWSYMVUBK-LJQANCHMSA-N 0 2 508.556 5.049 50 30 KKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)s2)cc1 ZINC000009360029 553248225 /nfs/dbraw/zinc/24/82/25/553248225.db2.gz UPTGRPJUWYYGSR-HXUWFJFHSA-N 0 2 505.577 5.220 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2cccnc2)o1 ZINC000009411327 553257440 /nfs/dbraw/zinc/25/74/40/553257440.db2.gz OJNCTQANHCNNIA-HXUWFJFHSA-N 0 2 504.593 5.218 50 30 KKEALN COc1cccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000009846439 553311828 /nfs/dbraw/zinc/31/18/28/553311828.db2.gz JSWHDDSSUMEJCV-QPRQTZNDSA-N 0 2 513.541 5.875 50 30 KKEALN COc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000009846439 553311829 /nfs/dbraw/zinc/31/18/29/553311829.db2.gz JSWHDDSSUMEJCV-QPRQTZNDSA-N 0 2 513.541 5.875 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849765 553312456 /nfs/dbraw/zinc/31/24/56/553312456.db2.gz WZOBUJXDAISFHQ-LKIAPMPTSA-N 0 2 517.607 5.032 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009849765 553312458 /nfs/dbraw/zinc/31/24/58/553312458.db2.gz WZOBUJXDAISFHQ-LKIAPMPTSA-N 0 2 517.607 5.032 50 30 KKEALN COc1ccc(N2C(=O)[C@@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020069749 553676016 /nfs/dbraw/zinc/67/60/16/553676016.db2.gz FMVXFNJHEVGANV-XMMPIXPASA-N 0 2 501.530 5.708 50 30 KKEALN COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742549 553711802 /nfs/dbraw/zinc/71/18/02/553711802.db2.gz WFGZEZSLALWSMP-UHFFFAOYSA-N 0 2 593.445 7.184 50 30 KKEALN CCCCCCCCCCCCCCCCCCOc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2O)c1 ZINC000097950609 553805043 /nfs/dbraw/zinc/80/50/43/553805043.db2.gz MPOWTFWMINMSNX-UHFFFAOYSA-N 0 2 721.404 11.892 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960229 553869237 /nfs/dbraw/zinc/86/92/37/553869237.db2.gz JXWOMIGZQNNGSI-IAPNLXIXSA-N 0 2 550.124 7.460 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(Cc3ccc(Cl)cc3)C2=O)cc1 ZINC000097960229 553869241 /nfs/dbraw/zinc/86/92/41/553869241.db2.gz JXWOMIGZQNNGSI-IAPNLXIXSA-N 0 2 550.124 7.460 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960319 553870435 /nfs/dbraw/zinc/87/04/35/553870435.db2.gz YPFGEUBSGBEGGW-MEXAFARESA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960319 553870439 /nfs/dbraw/zinc/87/04/39/553870439.db2.gz YPFGEUBSGBEGGW-MEXAFARESA-N 0 2 566.079 5.728 50 30 KKEALN COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960334 553870688 /nfs/dbraw/zinc/87/06/88/553870688.db2.gz LGQCVYMYQJCYBS-AUEMQQPVSA-N 0 2 541.551 5.653 50 30 KKEALN COC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960334 553870689 /nfs/dbraw/zinc/87/06/89/553870689.db2.gz LGQCVYMYQJCYBS-AUEMQQPVSA-N 0 2 541.551 5.653 50 30 KKEALN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)C1c3ccccc3C2c2ccccc21 ZINC000097962806 553885693 /nfs/dbraw/zinc/88/56/93/553885693.db2.gz WUZBZQYBOVCGEX-JEENWQEUSA-N 0 2 552.222 5.143 50 30 KKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000097966861 553911272 /nfs/dbraw/zinc/91/12/72/553911272.db2.gz MUGGXVRZRCLBQV-NDENLUEZSA-N 0 2 563.477 6.484 50 30 KKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000097967124 553913894 /nfs/dbraw/zinc/91/38/94/553913894.db2.gz YWQMOZFSVSXJKR-RGVLZGJSSA-N 0 2 549.450 6.175 50 30 KKEALN C=C1[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccccc3OC)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000097984751 554018196 /nfs/dbraw/zinc/01/81/96/554018196.db2.gz HNBBVLDGYUIXJU-LOYHVIPDSA-N 0 2 731.636 5.992 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4Cl)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000098046500 554139799 /nfs/dbraw/zinc/13/97/99/554139799.db2.gz QETLVDXQCGNAFE-JOCHJYFZSA-N 0 2 613.048 6.323 50 30 KKEALN Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)o1 ZINC000098046537 554140289 /nfs/dbraw/zinc/14/02/89/554140289.db2.gz VIUOAMYZWNSOLV-JOCHJYFZSA-N 0 2 564.044 6.914 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@H]2c2ccc(Br)cc2)cc1F ZINC000098047270 554148846 /nfs/dbraw/zinc/14/88/46/554148846.db2.gz JNZQDXOVHBAGKG-SANMLTNESA-N 0 2 662.562 7.677 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccc(C)o2)cc1F ZINC000098047717 554154863 /nfs/dbraw/zinc/15/48/63/554154863.db2.gz PXGHBJUDCRVUJI-RUZDIDTESA-N 0 2 587.654 6.816 50 30 KKEALN COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4cccc5ccccc54)s3)[C@@H]2c2ccccc2F)cc1F ZINC000098047745 554155397 /nfs/dbraw/zinc/15/53/97/554155397.db2.gz MESZTILEZWORPK-AREMUKBSSA-N 0 2 601.656 7.053 50 30 KKEALN CCCCCCCCCCCCCCCCCCNC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000098048296 554161005 /nfs/dbraw/zinc/16/10/05/554161005.db2.gz XXUGORHIFXJEKB-FQEVSTJZSA-N 0 2 581.551 9.399 50 30 KKEALN CC1(C)CC(=O)C(C(c2cc(Br)c(O)c(Br)c2)C2C(=O)CC(C)(C)CC2=O)C(=O)C1 ZINC000100055998 554196516 /nfs/dbraw/zinc/19/65/16/554196516.db2.gz FRCPARPUBOWRIS-GOSISDBHSA-N 0 2 542.264 5.776 50 30 KKEALN N=C(Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1)N[C@@H](C=C(O)c1cccs1)C(F)(F)F ZINC000100121450 554224423 /nfs/dbraw/zinc/22/44/23/554224423.db2.gz BBLSPIXQLOCFLV-GTVARFKMSA-N 0 2 503.937 6.268 50 30 KKEALN Oc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1-c1nc2ccccc2o1 ZINC000100539823 554412786 /nfs/dbraw/zinc/41/27/86/554412786.db2.gz ROYLLRNWCLAIQL-FJEPWZHXSA-N 0 2 533.809 7.663 50 30 KKEALN CCCCCCCCCCCCCCCCCCNC=C1C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000100674939 554443305 /nfs/dbraw/zinc/44/33/05/554443305.db2.gz JXGCLVIDDHVXOH-FVDSYPCUSA-N 0 2 527.750 7.403 50 30 KKEALN Cc1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c(/N=C/c2cc(Br)ccc2O)c1 ZINC000100722451 554455933 /nfs/dbraw/zinc/45/59/33/554455933.db2.gz SDOUSYDPCPDKSX-LSHDLFTRSA-N 0 2 516.264 5.682 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\S(=O)(=O)c3ccc(C)cc3)N(C3CCCCC3)C2=O)cc1 ZINC000101347579 554737608 /nfs/dbraw/zinc/73/76/08/554737608.db2.gz VMGWQSCKICPTFD-FKMACVBZSA-N 0 2 585.792 6.304 50 30 KKEALN C=CCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000101369663 554744417 /nfs/dbraw/zinc/74/44/17/554744417.db2.gz VFMMWBOIHLYGRY-UHFFFAOYSA-N 0 2 553.065 5.366 50 30 KKEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000102492704 554939646 /nfs/dbraw/zinc/93/96/46/554939646.db2.gz YBQVQYLVYJCDLL-WOOAAIBNSA-N 0 2 501.347 5.831 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2cccnc2)o1 ZINC000102545152 554958726 /nfs/dbraw/zinc/95/87/26/554958726.db2.gz KWZLMAJOFFYXMX-YDJIHCHBSA-N 0 2 504.593 5.062 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102624232 554987756 /nfs/dbraw/zinc/98/77/56/554987756.db2.gz YWBSVIGSQZSVEN-YDJIHCHBSA-N 0 2 513.384 5.148 50 30 KKEALN Cc1c2ccccc2oc1C(=O)N1CCN(C[C@H](OCc2ccc(C#N)cc2)c2cccc(N3CCCC3)c2)CC1 ZINC000102641368 554990721 /nfs/dbraw/zinc/99/07/21/554990721.db2.gz UVOHGMMKQYDUNP-YTTGMZPUSA-N 0 2 548.687 5.929 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102642068 554991008 /nfs/dbraw/zinc/99/10/08/554991008.db2.gz PUAYGBWLYCBSLP-HNTAREFTSA-N 0 2 552.324 5.382 50 30 KKEALN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(Cl)c(Cl)c3)sc2c1 ZINC000102864824 555094582 /nfs/dbraw/zinc/09/45/82/555094582.db2.gz AMEPQPFNJFOPTN-JBCNATCCSA-N 0 2 529.401 6.530 50 30 KKEALN Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000102873314 555103731 /nfs/dbraw/zinc/10/37/31/555103731.db2.gz IPTYXWNFCDBMMH-AYWGPLOBSA-N 0 2 596.042 5.472 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000102879149 555108429 /nfs/dbraw/zinc/10/84/29/555108429.db2.gz UZRZPSNADCAVDI-XTZYZTJQSA-N 0 2 541.772 6.127 50 30 KKEALN O=S1(=O)OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21 ZINC000150339739 571457640 /nfs/dbraw/zinc/45/76/40/571457640.db2.gz RXNYILISXGUYFG-UHFFFAOYSA-N 0 2 857.967 5.527 50 30 KKEALN COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O ZINC000150432512 571494182 /nfs/dbraw/zinc/49/41/82/571494182.db2.gz OHEMJFYLQYJWQJ-HSZRJFAPSA-N 0 2 628.040 5.035 50 30 KKEALN CCc1ccccc1NC1=C2NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C\O[C@@]3(C)Oc4c(c(c(c(O)c4C)C2=O)C1=O)C3=O ZINC000245226086 572203414 /nfs/dbraw/zinc/20/34/14/572203414.db2.gz HJXLYWPYPALBPQ-UBCMHRQKSA-N 0 2 814.929 5.633 50 30 KKEALN O=C1NC(=NN=Cc2cc(I)cc(I)c2O)S/C1=C\c1cc(Br)cc(Br)c1O ZINC000252613727 572268481 /nfs/dbraw/zinc/26/84/81/572268481.db2.gz JDJPBPJIWYJHBR-NYAVDZJISA-N 0 2 748.960 5.426 50 30 KKEALN Cc1ccc2oc(-c3cc(N=Cc4cc(I)cc(I)c4O)ccc3O)nc2c1 ZINC000252630724 572271386 /nfs/dbraw/zinc/27/13/86/572271386.db2.gz VEFFUTQJVLSRCJ-UHFFFAOYSA-N 0 2 596.162 6.174 50 30 KKEALN CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc(Cl)c(Nc3[nH]n(-c4c(Cl)cc(Cl)cc4Cl)c(=O)c3N=Nc3ccc(O)cc3Cl)c2)C1=O ZINC000254764566 572303482 /nfs/dbraw/zinc/30/34/82/572303482.db2.gz MBZDNWOFYBFREC-IMSFFZSHSA-N 0 2 893.184 14.115 50 30 KKEALN Oc1ccc(Br)cc1C=NN=c1nc(NN=Cc2cc(Br)ccc2O)[nH]c(N(c2ccccc2)c2ccccc2)n1 ZINC000095100414 1069858695 /nfs/dbraw/zinc/85/86/95/1069858695.db2.gz FHMLFDZRUOUBJV-NIRJMVPRSA-N 0 2 674.357 7.170 50 30 KKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1 ZINC000254817126 1072880981 /nfs/dbraw/zinc/88/09/81/1072880981.db2.gz QASYGLKIOGTULW-UHFFFAOYSA-N 0 2 572.493 5.443 50 30 KKEALN Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)[C@H](C#N)C(N)=O ZINC000001203790 1072890069 /nfs/dbraw/zinc/89/00/69/1072890069.db2.gz STVKGXUKYGKAFO-FXAWDEMLSA-N 0 2 587.297 5.292 50 30 KKEALN OC(c1cnc2cc(C(O)(C(F)(F)F)C(F)(F)F)cc(C(O)(C(F)(F)F)C(F)(F)F)c2c1)(C(F)(F)F)C(F)(F)F ZINC000150431715 1072903610 /nfs/dbraw/zinc/90/36/10/1072903610.db2.gz LKBPKSFGBUYBAW-UHFFFAOYSA-N 0 2 627.222 6.171 50 30 KKEALN N#Cc1c(/N=C/c2cc(Br)cc(Br)c2O)oc(-c2ccoc2)c1-c1ccco1 ZINC000000704985 551531278 /nfs/dbraw/zinc/53/12/78/551531278.db2.gz FISVMLTULDTDAP-PGGKNCGUSA-N 0 2 502.118 6.652 50 30 KKEALN O=C(C[C@@H]1S/C(=N\C(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000001470581 551680108 /nfs/dbraw/zinc/68/01/08/551680108.db2.gz NHNVGGXQOVRQIE-VUFATCQFSA-N 0 2 508.397 5.123 50 30 KKEALN CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O[C@@H](C#N)c1cccc(Oc2ccccc2)c1 ZINC000001532102 551684051 /nfs/dbraw/zinc/68/40/51/551684051.db2.gz INISTDXBRIBGOC-BJKOFHAPSA-N 0 2 502.920 7.396 50 30 in-vitro KKEALN O=C(Oc1cccc(Br)c1)c1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 ZINC000001885102 551725288 /nfs/dbraw/zinc/72/52/88/551725288.db2.gz KZRNVSMDUUMETD-MUFRIFMGSA-N 0 2 513.347 6.933 50 30 biogenic KKEALN O=C(Nc1ccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1)c1ccc(Cl)cc1Cl ZINC000001957215 551736023 /nfs/dbraw/zinc/73/60/23/551736023.db2.gz VVMUZEDUXLSYRW-OKCVXOCRSA-N 0 2 520.372 7.201 50 30 KKEALN O=C(Oc1ccc(/C=N/c2ccc3oc(-c4ccc(I)cc4)nc3c2)cc1)c1ccco1 ZINC000002067341 551745628 /nfs/dbraw/zinc/74/56/28/551745628.db2.gz ZYZILIIZKDVHGZ-JFLMPSFJSA-N 0 2 534.309 6.662 50 30 KKEALN CCc1ccc2oc(-c3cc(/N=C/c4c(O)c(OC)cc(Br)c4Br)ccc3O)nc2c1 ZINC000002071738 551747534 /nfs/dbraw/zinc/74/75/34/551747534.db2.gz ORYXRYJLWMUVRW-KBKYJPHKSA-N 0 2 546.215 6.753 50 30 KKEALN N#Cc1ccccc1COc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000002262693 552085041 /nfs/dbraw/zinc/08/50/41/552085041.db2.gz UKFRXDSFYRYLDF-DJKKODMXSA-N 0 2 510.308 5.454 50 30 KKEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1ccccc1Br ZINC000002304584 552090061 /nfs/dbraw/zinc/09/00/61/552090061.db2.gz SPQJEIATIQCGDE-FBCYGCLPSA-N 0 2 533.043 5.483 50 30 KKEALN O=S(=O)(Oc1ccc(Cl)cc1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccc(Cl)cc3)ccc1-2 ZINC000002605629 552135979 /nfs/dbraw/zinc/13/59/79/552135979.db2.gz CQYRFVGAHAQTPV-UHFFFAOYSA-N 0 2 576.435 5.736 50 30 KKEALN CCc1ccc2oc(-c3cc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5Cl)c(OC)c4)ccc3O)nc2c1 ZINC000003032405 552268170 /nfs/dbraw/zinc/26/81/70/552268170.db2.gz OBJIXSWXKWMBBF-MHDJOFBISA-N 0 2 561.421 8.048 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)ccc3O)nc2c1 ZINC000003143699 552296189 /nfs/dbraw/zinc/29/61/89/552296189.db2.gz OLYCLQICMJHKPD-RWPZCVJISA-N 0 2 510.462 6.868 50 30 KKEALN C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000003423507 552384178 /nfs/dbraw/zinc/38/41/78/552384178.db2.gz ZRZXNZZWPMTHMC-UHFFFAOYSA-N 0 2 589.120 5.231 50 30 KKEALN CC1(C)CC2=C(C(=O)C1)[C@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1cccc(C(F)(F)F)c1 ZINC000003626853 552395817 /nfs/dbraw/zinc/39/58/17/552395817.db2.gz IKIDTPOWUIGNMW-HSZRJFAPSA-N 0 2 539.501 6.718 50 30 KKEALN Cc1c(Br)c(O)c(Br)cc1C1(c2cc(Br)c(O)c(Br)c2C)OS(=O)(=O)c2ccccc21 ZINC000004261796 552453804 /nfs/dbraw/zinc/45/38/04/552453804.db2.gz FRPHFZCDPYBUAU-UHFFFAOYSA-N 0 2 698.021 6.775 50 30 in-vitro KKEALN CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006016179 552519479 /nfs/dbraw/zinc/51/94/79/552519479.db2.gz JVUNLHHAMWYDSD-HSZRJFAPSA-N 0 2 579.612 5.383 50 30 KKEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)cc1 ZINC000006101717 552534568 /nfs/dbraw/zinc/53/45/68/552534568.db2.gz LPUIOETWUZRZRA-BUHFOSPRSA-N 0 2 509.385 5.002 50 30 KKEALN COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4c(C)cc(C)cc4C)C3=O)n2)cc1 ZINC000008396553 552995547 /nfs/dbraw/zinc/99/55/47/552995547.db2.gz BUXHDBBQPMJWSH-ZXPTYKNPSA-N 0 2 540.605 5.871 50 30 KKEALN Cc1ccccc1/N=C1\S/C(=C\c2c(Br)cc(Br)c(O)c2Br)C(=O)N1c1ccccc1C ZINC000008396824 552995915 /nfs/dbraw/zinc/99/59/15/552995915.db2.gz WGEUBCWNDCNCGH-IVIHXUNYSA-N 0 2 637.191 8.105 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)cc1OC ZINC000008743998 553133981 /nfs/dbraw/zinc/13/39/81/553133981.db2.gz LSYABCVXXSIWDC-BVYAJCBJSA-N 0 2 509.480 5.905 50 30 KKEALN COc1ccc(/C=C/C(=O)c2cc(Cc3ccc(O)c(C(=O)/C=C/c4ccc(OC)cc4)c3)ccc2O)cc1 ZINC000008870893 553171745 /nfs/dbraw/zinc/17/17/45/553171745.db2.gz YCDUDMXLZDBMMY-BGPOSVGRSA-N 0 2 520.581 6.498 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H]1c1ccc(O)cc1 ZINC000009329387 553242309 /nfs/dbraw/zinc/24/23/09/553242309.db2.gz OCVSHOGNUFZFGR-IBGZPJMESA-N 0 2 509.540 5.051 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3F)s2)[C@H]1c1ccc(O)cc1 ZINC000009360629 553248591 /nfs/dbraw/zinc/24/85/91/553248591.db2.gz KBNISJHISPYFMC-IBGZPJMESA-N 0 2 509.540 5.051 50 30 KKEALN Oc1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1-c1nc2ccccc2s1 ZINC000009553718 553278529 /nfs/dbraw/zinc/27/85/29/553278529.db2.gz UXWBKIUTUMJRSN-MUFRIFMGSA-N 0 2 515.432 7.478 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000009601470 553286679 /nfs/dbraw/zinc/28/66/79/553286679.db2.gz BKFRLROVEQRVET-FJOMVMCCSA-N 0 2 507.587 5.394 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000009601470 553286681 /nfs/dbraw/zinc/28/66/81/553286681.db2.gz BKFRLROVEQRVET-FJOMVMCCSA-N 0 2 507.587 5.394 50 30 KKEALN N#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c2ccccc21 ZINC000009601658 553286798 /nfs/dbraw/zinc/28/67/98/553286798.db2.gz OYVPQDPIRCAHDF-VULFUBBASA-N 0 2 504.590 5.299 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846425 553311813 /nfs/dbraw/zinc/31/18/13/553311813.db2.gz RTUQSVBMTLZHHC-DXWCKFLSSA-N 0 2 503.624 5.645 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846425 553311814 /nfs/dbraw/zinc/31/18/14/553311814.db2.gz RTUQSVBMTLZHHC-DXWCKFLSSA-N 0 2 503.624 5.645 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009850312 553312637 /nfs/dbraw/zinc/31/26/37/553312637.db2.gz XUTVZXKCWNZQSH-FJOMVMCCSA-N 0 2 507.587 5.394 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009850312 553312639 /nfs/dbraw/zinc/31/26/39/553312639.db2.gz XUTVZXKCWNZQSH-FJOMVMCCSA-N 0 2 507.587 5.394 50 30 KKEALN C=CCc1ccc(OCCn2cccc2C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(OC)c1 ZINC000013748871 553487569 /nfs/dbraw/zinc/48/75/69/553487569.db2.gz DMKOGJQUBGATRT-CJLVFECKSA-N 0 2 519.985 5.137 50 30 KKEALN Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000016923203 553583946 /nfs/dbraw/zinc/58/39/46/553583946.db2.gz FLDBNMYJUMAXDQ-TURZUDJPSA-N 0 2 519.648 5.656 50 30 KKEALN COc1ccc(N2C(=O)[C@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020069751 553676071 /nfs/dbraw/zinc/67/60/71/553676071.db2.gz FMVXFNJHEVGANV-DEOSSOPVSA-N 0 2 501.530 5.708 50 30 KKEALN Oc1c(Br)cc(Br)cc1C=NNc1ccc2c(Cl)cc(Cl)c(O)c2n1 ZINC000020615386 553679574 /nfs/dbraw/zinc/67/95/74/553679574.db2.gz AKTKCWWEZTUKHC-AERZKKPOSA-N 0 2 505.981 5.924 50 30 KKEALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742709 553712202 /nfs/dbraw/zinc/71/22/02/553712202.db2.gz VLBKBURCAWINOA-UHFFFAOYSA-N 0 2 660.458 7.363 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c1O ZINC000096569889 553755790 /nfs/dbraw/zinc/75/57/90/553755790.db2.gz QGPWJWZLXCSOBQ-PJCVNQFGSA-N 0 2 524.618 6.358 50 30 KKEALN CCOc1ccc(NN=C2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000097940265 553764094 /nfs/dbraw/zinc/76/40/94/553764094.db2.gz FYDHCJGJHUGYQN-JVCXMKTPSA-N 0 2 542.577 5.345 50 30 KKEALN O=C(/C=C1/SC(=S)N(c2cc(Br)c(O)c(Br)c2)C1=O)c1c[nH]c2ccccc21 ZINC000097947789 553788828 /nfs/dbraw/zinc/78/88/28/553788828.db2.gz ADOMJBQDFDDWES-FRKPEAEDSA-N 0 2 538.242 5.530 50 30 KKEALN C[C@H](CCc1ccccc1)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)CCc1ccccc1 ZINC000097948109 553791244 /nfs/dbraw/zinc/79/12/44/553791244.db2.gz UGSUMWOHFCPOCS-QZTJIDSGSA-N 0 2 552.506 5.803 50 30 KKEALN CCCCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000097951366 553808536 /nfs/dbraw/zinc/80/85/36/553808536.db2.gz XJDSMUXVWBVKCR-UHFFFAOYSA-N 0 2 529.697 6.208 50 30 KKEALN CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Br)c1OCc1ccccc1C ZINC000097957829 553848809 /nfs/dbraw/zinc/84/88/09/553848809.db2.gz RMWPDVSALVNJFX-JFFJSXPNSA-N 0 2 595.519 5.686 50 30 KKEALN CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc(Br)c1OCc1ccccc1C ZINC000097957829 553848812 /nfs/dbraw/zinc/84/88/12/553848812.db2.gz RMWPDVSALVNJFX-JFFJSXPNSA-N 0 2 595.519 5.686 50 30 KKEALN COc1ccc(-c2oc(/N=C/c3cc(Br)c(O)cc3O)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000097958854 553858403 /nfs/dbraw/zinc/85/84/03/553858403.db2.gz SUAPBAXSENGBOZ-IPPBACCNSA-N 0 2 519.351 6.427 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960231 553869314 /nfs/dbraw/zinc/86/93/14/553869314.db2.gz PXULHBLLPZWLMQ-WJEDRFGESA-N 0 2 580.150 7.468 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960231 553869318 /nfs/dbraw/zinc/86/93/18/553869318.db2.gz PXULHBLLPZWLMQ-WJEDRFGESA-N 0 2 580.150 7.468 50 30 KKEALN COc1ccccc1NC(=O)CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000097960244 553869649 /nfs/dbraw/zinc/86/96/49/553869649.db2.gz BCXUXDOWQPUUOZ-OJEZVBBGSA-N 0 2 537.613 5.055 50 30 KKEALN COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O ZINC000097960244 553869652 /nfs/dbraw/zinc/86/96/52/553869652.db2.gz BCXUXDOWQPUUOZ-OJEZVBBGSA-N 0 2 537.613 5.055 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960241 553869667 /nfs/dbraw/zinc/86/96/67/553869667.db2.gz FAYRCCCUIOQFSU-XDNZSQCXSA-N 0 2 533.650 5.306 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(OC)c(OC)c3)C2=O)c1 ZINC000097960241 553869671 /nfs/dbraw/zinc/86/96/71/553869671.db2.gz FAYRCCCUIOQFSU-XDNZSQCXSA-N 0 2 533.650 5.306 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960316 553870304 /nfs/dbraw/zinc/87/03/04/553870304.db2.gz YPGWERSFGGKAHO-SKCJHTIKSA-N 0 2 564.107 6.337 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3C)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960316 553870308 /nfs/dbraw/zinc/87/03/08/553870308.db2.gz YPGWERSFGGKAHO-SKCJHTIKSA-N 0 2 564.107 6.337 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960318 553870397 /nfs/dbraw/zinc/87/03/97/553870397.db2.gz QBHVPIMVQPNWQU-YICFVICHSA-N 0 2 580.106 6.118 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(OCC)c3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960318 553870401 /nfs/dbraw/zinc/87/04/01/553870401.db2.gz QBHVPIMVQPNWQU-YICFVICHSA-N 0 2 580.106 6.118 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960324 553870428 /nfs/dbraw/zinc/87/04/28/553870428.db2.gz ONGWNPQIINDNGU-LMQTZDNFSA-N 0 2 541.595 6.655 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960324 553870431 /nfs/dbraw/zinc/87/04/31/553870431.db2.gz ONGWNPQIINDNGU-LMQTZDNFSA-N 0 2 541.595 6.655 50 30 KKEALN COC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960333 553870558 /nfs/dbraw/zinc/87/05/58/553870558.db2.gz LGQCVYMYQJCYBS-TTWZNGTNSA-N 0 2 541.551 5.653 50 30 KKEALN COC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C(F)(F)F)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000097960333 553870563 /nfs/dbraw/zinc/87/05/63/553870563.db2.gz LGQCVYMYQJCYBS-TTWZNGTNSA-N 0 2 541.551 5.653 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000097960343 553870686 /nfs/dbraw/zinc/87/06/86/553870686.db2.gz QXQSSTICYNCPDM-BWUCGBNQSA-N 0 2 526.033 6.081 50 30 KKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000097960343 553870687 /nfs/dbraw/zinc/87/06/87/553870687.db2.gz QXQSSTICYNCPDM-BWUCGBNQSA-N 0 2 526.033 6.081 50 30 KKEALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000097960617 553873031 /nfs/dbraw/zinc/87/30/31/553873031.db2.gz OFGRZAQYCQPCLB-CIAFOILYSA-N 0 2 532.350 5.415 50 30 KKEALN C=CCOc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097960620 553873038 /nfs/dbraw/zinc/87/30/38/553873038.db2.gz YXXPGFCECXMYMO-OQLLNIDSSA-N 0 2 538.725 5.025 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N/N=C(\C)c3ccc(Br)cc3)NC2=O)cc1 ZINC000097961786 553880578 /nfs/dbraw/zinc/88/05/78/553880578.db2.gz TVSPRJQZIGHDRY-NRXPLXKSSA-N 0 2 545.503 5.749 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/N=C(\C)c3ccc(Br)cc3)NC2=O)cc1 ZINC000097961786 553880581 /nfs/dbraw/zinc/88/05/81/553880581.db2.gz TVSPRJQZIGHDRY-NRXPLXKSSA-N 0 2 545.503 5.749 50 30 KKEALN CCC(C)(C)c1ccc(CC(=O)Nc2ccc(C(=O)NC3=NN(c4c(Cl)cc(Cl)cc4Cl)C(=O)/C3=N\O)cc2)c(C(C)(C)CC)c1 ZINC000097962958 553886091 /nfs/dbraw/zinc/88/60/91/553886091.db2.gz LYVXHGNKCWCHAJ-DUJXHPOHSA-N 0 2 685.052 8.124 50 30 KKEALN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2c(Br)cc(Br)c(O)c2Br)cc1 ZINC000097964190 553896858 /nfs/dbraw/zinc/89/68/58/553896858.db2.gz GQOULIAUMNUIMJ-IFRROFPPSA-N 0 2 547.070 5.791 50 30 KKEALN CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC(F)(F)Cl)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000097966171 553907407 /nfs/dbraw/zinc/90/74/07/553907407.db2.gz BJEVIXDRCUQESE-PZYRRFEBSA-N 0 2 538.787 5.847 50 30 KKEALN C[C@@H]1CCC[C@H](C)N1c1nc(N=NCc2cccc([N+](=O)[O-])c2O)nc(N(c2ccccc2)c2ccccc2)n1 ZINC000033353335 553924528 /nfs/dbraw/zinc/92/45/28/553924528.db2.gz WKCAIEXFIOELPP-IMCXOGCVSA-N 0 2 538.612 6.169 50 30 KKEALN CN(C(=O)c1cccs1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1C(O)(C(F)(F)F)C(F)(F)F ZINC000033353629 553926165 /nfs/dbraw/zinc/92/61/65/553926165.db2.gz NLMMMDXLCBEJHQ-UHFFFAOYSA-N 0 2 549.333 5.649 50 30 KKEALN CC(C)Oc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(I)cc(I)c2O)c1 ZINC000097970081 553949123 /nfs/dbraw/zinc/94/91/23/553949123.db2.gz AWVSMBFWAYIWAN-ZVBGSRNCSA-N 0 2 606.227 5.192 50 30 KKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccc(I)cc2)c(OC)c1 ZINC000097970964 553959868 /nfs/dbraw/zinc/95/98/68/553959868.db2.gz ZTJNHBCMYAKPGX-MBJOHIAISA-N 0 2 567.379 5.491 50 30 KKEALN CCCCCCCCOc1ccc([C@H](CC(=O)OC)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc32)cc1 ZINC000097972095 553966064 /nfs/dbraw/zinc/96/60/64/553966064.db2.gz ZUXBPVNAONRSCD-MHZLTWQESA-N 0 2 544.644 7.306 50 30 biogenic KKEALN C=C1[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000097984638 554017877 /nfs/dbraw/zinc/01/78/77/554017877.db2.gz MRDFBRAAENVBEE-LOYHVIPDSA-N 0 2 731.636 5.992 50 30 KKEALN C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(OC)cc3)c2)[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000097984639 554017937 /nfs/dbraw/zinc/01/79/37/554017937.db2.gz MRDFBRAAENVBEE-KYJUHHDHSA-N 0 2 731.636 5.992 50 30 KKEALN Cc1cccc2oc(-c3cc(/N=C/c4cc(I)cc(I)c4O)ccc3O)nc21 ZINC000100046993 554193797 /nfs/dbraw/zinc/19/37/97/554193797.db2.gz VPUMNXMXASNYLR-YSURURNPSA-N 0 2 596.162 6.174 50 30 KKEALN CN=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000100092320 554212701 /nfs/dbraw/zinc/21/27/01/554212701.db2.gz BHIBTDBQSBPKCI-CQSZACIVSA-N 0 2 524.760 5.330 50 30 KKEALN O=C(Nc1ccc(OC(F)(F)Cl)cc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cc(Cl)c(O)c(Cl)c2)S1 ZINC000100116879 554223792 /nfs/dbraw/zinc/22/37/92/554223792.db2.gz GXNQBBWWTXFOFP-RAXQPMNESA-N 0 2 614.885 7.070 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000100172610 554239033 /nfs/dbraw/zinc/23/90/33/554239033.db2.gz UYLHUSYTENYPJN-CALDVZBHSA-N 0 2 549.624 5.214 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3F)N(CCc3ccc(OC)cc3)C2=O)cc1 ZINC000100172610 554239037 /nfs/dbraw/zinc/23/90/37/554239037.db2.gz UYLHUSYTENYPJN-CALDVZBHSA-N 0 2 549.624 5.214 50 30 KKEALN CCCCCCCCCCCCCCCCCCOc1ccccc1-c1cc(=O)n(-c2ccccc2)[nH]1 ZINC000101001234 554552253 /nfs/dbraw/zinc/55/22/53/554552253.db2.gz GLUQXHPFFFNLBG-UHFFFAOYSA-N 0 2 504.759 9.468 50 30 KKEALN O=[N+]([O-])c1ccc(O)c(/C=N\c2cccc(Nc3nc(N(c4ccccc4)c4ccccc4)nc(N4CCOCC4)n3)c2)c1 ZINC000101490651 554785779 /nfs/dbraw/zinc/78/57/79/554785779.db2.gz NKXCCLIJXWJVHQ-NVMPUMLXSA-N 0 2 588.628 6.286 50 30 KKEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 ZINC000101677571 554828210 /nfs/dbraw/zinc/82/82/10/554828210.db2.gz IDIQGABVEMSMNO-ONUIUJJFSA-N 0 2 561.034 6.111 50 30 KKEALN N#C[C@H](C(N)=O)[C@H](c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O)c1ccc(Br)cc1 ZINC000102071795 554873885 /nfs/dbraw/zinc/87/38/85/554873885.db2.gz PNWGDFJSFHZKND-QPTUXGOLSA-N 0 2 570.472 5.349 50 30 KKEALN Cc1nn(-c2nc3ccccc3s2)c2c1[C@H](c1cc(Br)c(O)c(Br)c1)C1=C(CCCC1=O)N2 ZINC000102935407 555162807 /nfs/dbraw/zinc/16/28/07/555162807.db2.gz BQDMVJHCYMRLPZ-FQEVSTJZSA-N 0 2 586.309 6.586 50 30 KKEALN O=C1/C(=C/c2cc(Br)cc(Br)c2O)CC/C1=C\c1cc(Br)cc(Br)c1O ZINC000102944844 555171392 /nfs/dbraw/zinc/17/13/92/555171392.db2.gz KNTODSPKTQNBLZ-LQIBPGRFSA-N 0 2 607.918 6.978 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N\[C@@H]2CCCC[C@@H]2/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c1O ZINC000106444897 571412615 /nfs/dbraw/zinc/41/26/15/571412615.db2.gz QGPWJWZLXCSOBQ-LPMAGTOZSA-N 0 2 524.618 6.358 50 30 KKEALN CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H](c2ccccc2)[C@@H](/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2O)c2ccccc2)c1O ZINC000108421636 571423586 /nfs/dbraw/zinc/42/35/86/571423586.db2.gz RURYPXMORBPALD-SHCKEFRVSA-N 0 2 622.722 8.530 50 30 KKEALN C=C(C)COc1cc([C@H](CC(=O)OC)c2c3oc(-c4ccccc4)cc(O)c-3c(O)c(O)c2=O)ccc1OC ZINC000108451410 571425597 /nfs/dbraw/zinc/42/55/97/571425597.db2.gz HGQPXDPYODWARJ-IBGZPJMESA-N 0 2 532.545 5.235 50 30 biogenic KKEALN O=C(C1=C(O)C(=O)N(c2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 ZINC000108490853 571425994 /nfs/dbraw/zinc/42/59/94/571425994.db2.gz WRZPTNITMAHYLD-JOCHJYFZSA-N 0 2 552.033 5.380 50 30 KKEALN O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2c1c(Br)c(Br)c(Br)c2Br ZINC000150338715 571457073 /nfs/dbraw/zinc/45/70/73/571457073.db2.gz QPMIVFWZGPTDPN-UHFFFAOYSA-N 0 2 985.551 9.209 50 30 in-vitro KKEALN O=C(CC1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br ZINC000150345311 571459802 /nfs/dbraw/zinc/45/98/02/571459802.db2.gz CQRCJOLFCXVADJ-GGGKMGHNSA-N 0 2 862.670 8.613 50 30 KKEALN O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br ZINC000150345311 571459804 /nfs/dbraw/zinc/45/98/04/571459804.db2.gz CQRCJOLFCXVADJ-GGGKMGHNSA-N 0 2 862.670 8.613 50 30 KKEALN CCCCCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000150424595 571489316 /nfs/dbraw/zinc/48/93/16/571489316.db2.gz OTRWGSGIOTTYGK-UHFFFAOYSA-N 0 2 640.831 8.040 50 30 KKEALN Cc1[nH]n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(C(F)(F)F)c2)c1=O)c1cc(Br)ccc1OC(F)F ZINC000150430290 571493176 /nfs/dbraw/zinc/49/31/76/571493176.db2.gz XNKSEDNZZRACQU-UHFFFAOYSA-N 0 2 717.411 8.668 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000150432937 571494214 /nfs/dbraw/zinc/49/42/14/571494214.db2.gz QOFHDDDIGAFIMP-JOCHJYFZSA-N 0 2 616.460 5.974 50 30 KKEALN CO[C@@H]1C=CO[C@@]2(C)Oc3c(c4c(c(O)c3C)C(=O)C(=C(N3CCOCC3)C4=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H]3OC(C)(C)O[C@@H]([C@@H]3C)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000245240421 572213749 /nfs/dbraw/zinc/21/37/49/572213749.db2.gz RKWNQZAGHWKBAH-FGZUUZCRSA-N 0 2 820.933 5.089 50 30 KKEALN CCc1ccc(N=C2S/C(=C/c3cc(Br)c(O)c(Br)c3)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252611731 572268315 /nfs/dbraw/zinc/26/83/15/572268315.db2.gz IMKSZOXZKGNASH-HUEMJPGFSA-N 0 2 586.349 7.851 50 30 KKEALN COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(CCCCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3OC)SC2=Nc2ccccc2)C1=O ZINC000252640603 572272348 /nfs/dbraw/zinc/27/23/48/572272348.db2.gz YVGKUEDVFMYQHG-ZPGRZCPFSA-N 0 2 792.984 7.885 50 30 KKEALN COc1ccccc1NC(=O)C[C@@H]1SC(=Nc2ccccc2)N(CCCCCCN2C(=O)[C@H](CC(=O)Nc3ccccc3OC)SC2=Nc2ccccc2)C1=O ZINC000252640603 572272349 /nfs/dbraw/zinc/27/23/49/572272349.db2.gz YVGKUEDVFMYQHG-ZPGRZCPFSA-N 0 2 792.984 7.885 50 30 KKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc3oc(-c4ccc(Cl)cc4Cl)nc3c2)c1O ZINC000001947786 551735092 /nfs/dbraw/zinc/73/50/92/551735092.db2.gz HAJVWONICDXKOT-FJEPWZHXSA-N 0 2 518.356 7.757 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5)cc(Br)c4O)ccc3O)nc2c1 ZINC000001947855 551735176 /nfs/dbraw/zinc/73/51/76/551735176.db2.gz OGIMEFAHGRXNOU-OKCVXOCRSA-N 0 2 513.391 7.318 50 30 KKEALN CCc1ccc2oc(-c3cc(/N=C/c4ccc(OC(=O)c5cccc(Br)c5)cc4)ccc3O)nc2c1 ZINC000001955263 551735747 /nfs/dbraw/zinc/73/57/47/551735747.db2.gz VRWSPOLPCQDKDY-KBVAKVRCSA-N 0 2 541.401 7.495 50 30 KKEALN O=S(=O)(Oc1ccccc1Cl)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)Oc3ccccc3Cl)ccc1-2 ZINC000002590073 552132438 /nfs/dbraw/zinc/13/24/38/552132438.db2.gz UQSVNOHUJQKYQX-UHFFFAOYSA-N 0 2 576.435 5.736 50 30 KKEALN O=C(Oc1cccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003113307 552289832 /nfs/dbraw/zinc/28/98/32/552289832.db2.gz KFZXTULWDVNDAB-RWPZCVJISA-N 0 2 524.445 5.987 50 30 KKEALN CCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)=C1C=C(Br)C(=O)C(Br)=C1 ZINC000004261803 552454100 /nfs/dbraw/zinc/45/41/00/552454100.db2.gz SQFXATUXPUCFFO-UHFFFAOYSA-N 0 2 661.966 7.036 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 ZINC000006017175 552519920 /nfs/dbraw/zinc/51/99/20/552519920.db2.gz QBMNYVTUWLMCMH-HXUWFJFHSA-N 0 2 588.044 5.382 50 30 KKEALN Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000006023608 552520190 /nfs/dbraw/zinc/52/01/90/552520190.db2.gz FNULANMWENYDFI-HSZRJFAPSA-N 0 2 596.042 5.629 50 30 KKEALN Cc1ccc(Nc2nc(=NN=Cc3cccc([N+](=O)[O-])c3O)nc(N3CCC(Cc4ccccc4)CC3)[nH]2)cc1 ZINC000006245538 552574177 /nfs/dbraw/zinc/57/41/77/552574177.db2.gz SQKWIRYJPNULDZ-NDZAJKAJSA-N 0 2 538.612 5.443 50 30 KKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4cc5ccccc5o4)[C@@H]3c3ccc(Cl)c(Cl)c3)s2)cc1 ZINC000008383952 552988099 /nfs/dbraw/zinc/98/80/99/552988099.db2.gz WHKCTFNTUDPLDT-DEOSSOPVSA-N 0 2 608.528 7.975 50 30 KKEALN Cc1cc(C)c(NC(=O)CC2S/C(=N/c3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4c(C)cc(C)cc4C)S/C3=N/c3ccccc3)C2=O)c(C)c1 ZINC000008384836 552990117 /nfs/dbraw/zinc/99/01/17/552990117.db2.gz VMFQBYVWDGPDSG-VLCUIAGRSA-N 0 2 789.040 8.938 50 30 KKEALN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCCCN3C(=O)[C@@H](CC(=O)Nc4c(C)cc(C)cc4C)S/C3=N/c3ccccc3)C2=O)c(C)c1 ZINC000008384836 552990120 /nfs/dbraw/zinc/99/01/20/552990120.db2.gz VMFQBYVWDGPDSG-VLCUIAGRSA-N 0 2 789.040 8.938 50 30 KKEALN CCCCCCCCCCCCCCc1sc(NC(=O)c2c(O)c3ccccc3n(CC)c2=O)nc1-c1ccccc1 ZINC000008398432 552999174 /nfs/dbraw/zinc/99/91/74/552999174.db2.gz VRKYHRMGOWRCPQ-UHFFFAOYSA-N 0 2 587.830 9.346 50 30 KKEALN Cc1ccc2oc(-c3cc(/N=C\c4cc(I)cc(I)c4O)ccc3O)nc2c1 ZINC000008427081 553019340 /nfs/dbraw/zinc/01/93/40/553019340.db2.gz VEFFUTQJVLSRCJ-VROXFSQNSA-N 0 2 596.162 6.174 50 30 KKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)nc1C ZINC000009234513 553224984 /nfs/dbraw/zinc/22/49/84/553224984.db2.gz BSBGAGJEKSAPKA-HNNXBMFYSA-N 0 2 509.392 5.389 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009601479 553286841 /nfs/dbraw/zinc/28/68/41/553286841.db2.gz ZVXOCQLVGZPGRX-WNMDNWPKSA-N 0 2 509.653 5.706 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009601479 553286842 /nfs/dbraw/zinc/28/68/42/553286842.db2.gz ZVXOCQLVGZPGRX-WNMDNWPKSA-N 0 2 509.653 5.706 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009601480 553286856 /nfs/dbraw/zinc/28/68/56/553286856.db2.gz ZVXOCQLVGZPGRX-PQHDRGKASA-N 0 2 509.653 5.706 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009601480 553286858 /nfs/dbraw/zinc/28/68/58/553286858.db2.gz ZVXOCQLVGZPGRX-PQHDRGKASA-N 0 2 509.653 5.706 50 30 KKEALN CCCCN1C(=O)C[C@@H](C(=O)Nc2cccc(OCC)c2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009763491 553303404 /nfs/dbraw/zinc/30/34/04/553303404.db2.gz QXVMPKBHVCDYJH-MKNVGELUSA-N 0 2 510.443 5.858 50 30 KKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000009846479 553311803 /nfs/dbraw/zinc/31/18/03/553311803.db2.gz XONSTHHEZYVXDN-PCKLGSBKSA-N 0 2 512.006 5.691 50 30 KKEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(CCc3ccc(F)cc3)C2=O)cc1 ZINC000009846479 553311804 /nfs/dbraw/zinc/31/18/04/553311804.db2.gz XONSTHHEZYVXDN-PCKLGSBKSA-N 0 2 512.006 5.691 50 30 KKEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846426 553311857 /nfs/dbraw/zinc/31/18/57/553311857.db2.gz RTUQSVBMTLZHHC-OJEZVBBGSA-N 0 2 503.624 5.645 50 30 KKEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccccc3)C2=O)cc1 ZINC000009846426 553311858 /nfs/dbraw/zinc/31/18/58/553311858.db2.gz RTUQSVBMTLZHHC-OJEZVBBGSA-N 0 2 503.624 5.645 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009851281 553312997 /nfs/dbraw/zinc/31/29/97/553312997.db2.gz GKVJXTVICDMSNE-OJEZVBBGSA-N 0 2 519.623 5.263 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)c1 ZINC000009851281 553313001 /nfs/dbraw/zinc/31/30/01/553313001.db2.gz GKVJXTVICDMSNE-OJEZVBBGSA-N 0 2 519.623 5.263 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851501 553313191 /nfs/dbraw/zinc/31/31/91/553313191.db2.gz OPUNXMDMAXUOJH-PCKLGSBKSA-N 0 2 512.006 5.691 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851501 553313193 /nfs/dbraw/zinc/31/31/93/553313193.db2.gz OPUNXMDMAXUOJH-PCKLGSBKSA-N 0 2 512.006 5.691 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851499 553313196 /nfs/dbraw/zinc/31/31/96/553313196.db2.gz OPUNXMDMAXUOJH-SQVRLAAPSA-N 0 2 512.006 5.691 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000009851499 553313197 /nfs/dbraw/zinc/31/31/97/553313197.db2.gz OPUNXMDMAXUOJH-SQVRLAAPSA-N 0 2 512.006 5.691 50 30 KKEALN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)c(O)c(Br)c1 ZINC000020265655 553630039 /nfs/dbraw/zinc/63/00/39/553630039.db2.gz DTMBABSMCKJKFF-KRWDZBQOSA-N 0 2 513.226 5.084 50 30 KKEALN CCCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1 ZINC000095619723 553706018 /nfs/dbraw/zinc/70/60/18/553706018.db2.gz ZSSVCEUEVMALRD-UHFFFAOYSA-N 0 2 509.694 8.551 50 30 endogenous,in-man KKEALN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3c2occ(-c2ccc(O)cc2)c3=O)cc1OC ZINC000096113772 553724269 /nfs/dbraw/zinc/72/42/69/553724269.db2.gz AYCPDCRNRSLQIC-JOCHJYFZSA-N 0 2 516.546 5.530 50 30 biogenic KKEALN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000096115567 553726180 /nfs/dbraw/zinc/72/61/80/553726180.db2.gz SKHKIGGIAUBFPO-HXUWFJFHSA-N 0 2 516.546 5.530 50 30 biogenic KKEALN C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000096115567 553726181 /nfs/dbraw/zinc/72/61/81/553726181.db2.gz SKHKIGGIAUBFPO-HXUWFJFHSA-N 0 2 516.546 5.530 50 30 biogenic KKEALN COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)C(=NNc4ccccc4C)C3=O)n2)cc1 ZINC000096610935 553757286 /nfs/dbraw/zinc/75/72/86/553757286.db2.gz VLIOTLHMVKCZJU-OLFWJLLRSA-N 0 2 512.551 5.254 50 30 KKEALN O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000024800189 553792545 /nfs/dbraw/zinc/79/25/45/553792545.db2.gz BQSKQGGQDUBLNS-UHFFFAOYSA-N 0 2 535.466 6.578 50 30 in-vitro KKEALN CCCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000097951386 553808533 /nfs/dbraw/zinc/80/85/33/553808533.db2.gz ZMHGVMGSLUGEAL-UHFFFAOYSA-N 0 2 501.643 5.428 50 30 KKEALN CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc(Br)c1OCc1ccccc1C ZINC000097957830 553848869 /nfs/dbraw/zinc/84/88/69/553848869.db2.gz RMWPDVSALVNJFX-ZYMKGWJUSA-N 0 2 595.519 5.686 50 30 KKEALN CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc(Br)c1OCc1ccccc1C ZINC000097957830 553848870 /nfs/dbraw/zinc/84/88/70/553848870.db2.gz RMWPDVSALVNJFX-ZYMKGWJUSA-N 0 2 595.519 5.686 50 30 KKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960265 553869469 /nfs/dbraw/zinc/86/94/69/553869469.db2.gz YZJVCIXRFWKQPO-FKMACVBZSA-N 0 2 563.676 5.314 50 30 KKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000097960265 553869473 /nfs/dbraw/zinc/86/94/73/553869473.db2.gz YZJVCIXRFWKQPO-FKMACVBZSA-N 0 2 563.676 5.314 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960284 553869932 /nfs/dbraw/zinc/86/99/32/553869932.db2.gz ZSJNBQKALXPOEG-WNMDNWPKSA-N 0 2 523.998 5.238 50 30 KKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960284 553869933 /nfs/dbraw/zinc/86/99/33/553869933.db2.gz ZSJNBQKALXPOEG-WNMDNWPKSA-N 0 2 523.998 5.238 50 30 KKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960283 553869946 /nfs/dbraw/zinc/86/99/46/553869946.db2.gz ZSJNBQKALXPOEG-PQHDRGKASA-N 0 2 523.998 5.238 50 30 KKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2Cc2ccc3c(c2)OCO3)cc1 ZINC000097960283 553869947 /nfs/dbraw/zinc/86/99/47/553869947.db2.gz ZSJNBQKALXPOEG-PQHDRGKASA-N 0 2 523.998 5.238 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960279 553869955 /nfs/dbraw/zinc/86/99/55/553869955.db2.gz FVHKCZVPEAAYJP-PYMNRZMWSA-N 0 2 591.686 5.092 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1 ZINC000097960279 553869957 /nfs/dbraw/zinc/86/99/57/553869957.db2.gz FVHKCZVPEAAYJP-PYMNRZMWSA-N 0 2 591.686 5.092 50 30 KKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000097960294 553870014 /nfs/dbraw/zinc/87/00/14/553870014.db2.gz QPYFVFHQHWROPO-HFBYFEGMSA-N 0 2 560.022 6.414 50 30 KKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC(F)(F)Cl)cc3)N(Cc3ccccc3)C2=O)c1 ZINC000097960294 553870017 /nfs/dbraw/zinc/87/00/17/553870017.db2.gz QPYFVFHQHWROPO-HFBYFEGMSA-N 0 2 560.022 6.414 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960320 553870375 /nfs/dbraw/zinc/87/03/75/553870375.db2.gz YPFGEUBSGBEGGW-CALDVZBHSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3)C(=O)N2CCc2ccc(Cl)cc2)cc1 ZINC000097960320 553870378 /nfs/dbraw/zinc/87/03/78/553870378.db2.gz YPFGEUBSGBEGGW-CALDVZBHSA-N 0 2 566.079 5.728 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960302 553870413 /nfs/dbraw/zinc/87/04/13/553870413.db2.gz GSHSRSCWYFQGHG-WNFIAYLZSA-N 0 2 547.633 5.041 50 30 KKEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3ccc(OC)cc3)C2=O)cc1 ZINC000097960302 553870416 /nfs/dbraw/zinc/87/04/16/553870416.db2.gz GSHSRSCWYFQGHG-WNFIAYLZSA-N 0 2 547.633 5.041 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000097960387 553871070 /nfs/dbraw/zinc/87/10/70/553871070.db2.gz UVSMTDWGCXMYEN-FEEXRDNLSA-N 0 2 556.471 6.331 50 30 KKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2Cl)cc1 ZINC000097960387 553871072 /nfs/dbraw/zinc/87/10/72/553871072.db2.gz UVSMTDWGCXMYEN-FEEXRDNLSA-N 0 2 556.471 6.331 50 30 KKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N/N=C(\C)c3ccc(Br)cc3)NC2=O)cc1 ZINC000097961787 553880591 /nfs/dbraw/zinc/88/05/91/553880591.db2.gz TVSPRJQZIGHDRY-QHFGQAMDSA-N 0 2 545.503 5.749 50 30 KKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C(\C)c3ccc(Br)cc3)NC2=O)cc1 ZINC000097961787 553880593 /nfs/dbraw/zinc/88/05/93/553880593.db2.gz TVSPRJQZIGHDRY-QHFGQAMDSA-N 0 2 545.503 5.749 50 30 KKEALN O=[N+]([O-])c1cccc(CN=Nc2nc(N(c3ccccc3)c3ccccc3)nc(N3CCCCCC3)n2)c1O ZINC000034098740 553980694 /nfs/dbraw/zinc/98/06/94/553980694.db2.gz PWPQGCPVOBOUJZ-ZTKZIYFRSA-N 0 2 524.585 5.782 50 30 KKEALN CCOC(=O)c1c2c(sc1NC(=O)[C@@H](CC)Sc1nc(-c3cccc(OC)c3)c(C#N)c(=O)[nH]1)CCCC2 ZINC000097995357 554034024 /nfs/dbraw/zinc/03/40/24/554034024.db2.gz QPKWGPFJCHPUQJ-LJQANCHMSA-N 0 2 552.678 5.356 50 30 KKEALN CN=C(Nc1cc(Cl)c(O)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC(F)(F)Cl)cc2)C1=O ZINC000098003553 554055078 /nfs/dbraw/zinc/05/50/78/554055078.db2.gz BHIBTDBQSBPKCI-AWEZNQCLSA-N 0 2 524.760 5.330 50 30 KKEALN O=C(CCCC(=O)OCC(F)(F)C(F)F)Nc1ccc(-c2ccc(NC(=O)CCCC(=O)OCC(F)(F)C(F)F)cc2)cc1 ZINC000098044614 554129229 /nfs/dbraw/zinc/12/92/29/554129229.db2.gz FTRZWRIUGXSCSY-UHFFFAOYSA-N 0 2 640.524 6.458 50 30 KKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000098044802 554129789 /nfs/dbraw/zinc/12/97/89/554129789.db2.gz NYZLFEYXFUWBDQ-FTJBHMTQSA-N 0 2 522.033 6.586 50 30 KKEALN Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nnc(SCc3ccc(Cl)cc3)s2)o1 ZINC000098046538 554140208 /nfs/dbraw/zinc/14/02/08/554140208.db2.gz VIUOAMYZWNSOLV-QFIPXVFZSA-N 0 2 564.044 6.914 50 30 KKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(Cl)cc4Cl)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1F ZINC000098047388 554150112 /nfs/dbraw/zinc/15/01/12/554150112.db2.gz FYBVNYSRUDRWQU-JOCHJYFZSA-N 0 2 631.494 7.276 50 30 KKEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccc(Br)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000100006129 554178299 /nfs/dbraw/zinc/17/82/99/554178299.db2.gz QLCSZHOXWNOXHE-VXKWHMMOSA-N 0 2 520.412 5.367 50 30 KKEALN N=C(Nc1nc2ccc(Cl)cc2c(-c2ccccc2)n1)N[C@H](C=C(O)c1cccs1)C(F)(F)F ZINC000100121456 554224329 /nfs/dbraw/zinc/22/43/29/554224329.db2.gz BBLSPIXQLOCFLV-LYPXWFNGSA-N 0 2 503.937 6.268 50 30 KKEALN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000100192688 554245080 /nfs/dbraw/zinc/24/50/80/554245080.db2.gz MCGQYBRIEPGSIE-RGVLZGJSSA-N 0 2 536.769 5.220 50 30 KKEALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc(Br)c1OCC#N ZINC000100230261 554256241 /nfs/dbraw/zinc/25/62/41/554256241.db2.gz VHJHWUQVPWFFDC-WYMPLXKRSA-N 0 2 604.501 5.884 50 30 KKEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OCc1ccccc1 ZINC000100235484 554258307 /nfs/dbraw/zinc/25/83/07/554258307.db2.gz FEGGZOONVLYMSL-OEAKJJBVSA-N 0 2 547.405 5.432 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1 ZINC000100455028 554396124 /nfs/dbraw/zinc/39/61/24/554396124.db2.gz LTQHEFZECDKIKK-PZVJUEDKSA-N 0 2 528.324 6.650 50 30 KKEALN O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1)c1ccccc1Cl ZINC000100539787 554412808 /nfs/dbraw/zinc/41/28/08/554412808.db2.gz YAVWIUFABYRDPQ-OKCVXOCRSA-N 0 2 520.372 7.201 50 30 KKEALN CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)N1c2ccccc2Sc2ccccc21 ZINC000059735669 554427434 /nfs/dbraw/zinc/42/74/34/554427434.db2.gz MTGHGAVCHQLNDR-JOCHJYFZSA-N 0 2 526.643 6.430 50 30 KKEALN CCCCCCCCCCCCCCCCn1c2ccccc2nc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000100700867 554451666 /nfs/dbraw/zinc/45/16/66/554451666.db2.gz TXBSKHAJHWQOAB-QFMPWRQOSA-N 0 2 506.691 8.882 50 30 KKEALN O=[N+]([O-])c1ccccc1Nc1nc(N=NCc2ccc(Cl)cc2Cl)nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000101398794 554759504 /nfs/dbraw/zinc/75/95/04/554759504.db2.gz LVEJNYZSNGGGJW-YLKCYHHESA-N 0 2 570.237 6.148 50 30 KKEALN O=C1C(=NNc2ccc(Oc3ccccc3)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1nc(-c2ccccc2)cs1 ZINC000101416269 554765380 /nfs/dbraw/zinc/76/53/80/554765380.db2.gz PZZLTOWZXGNIDE-MDVFONAFSA-N 0 2 560.595 6.730 50 30 KKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccc(I)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102643118 554991038 /nfs/dbraw/zinc/99/10/38/554991038.db2.gz ONEPSVREHUGVOP-MDLVTALHSA-N 0 2 552.324 5.382 50 30 KKEALN O=C(CC1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br ZINC000150345307 571459782 /nfs/dbraw/zinc/45/97/82/571459782.db2.gz CQRCJOLFCXVADJ-XJFUGUKISA-N 0 2 862.670 8.613 50 30 KKEALN O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCCCN2C(=O)[C@@H](CC(=O)Nc3ccccc3Br)S/C2=N/c2ccccc2)C1=O)Nc1ccccc1Br ZINC000150345307 571459783 /nfs/dbraw/zinc/45/97/83/571459783.db2.gz CQRCJOLFCXVADJ-XJFUGUKISA-N 0 2 862.670 8.613 50 30 KKEALN COc1ccc(/C=N/n2c(/N=C/c3cc(Br)cc(Br)c3O)nc(-c3ccccc3)c2-c2ccccc2)cc1 ZINC000150387398 571470027 /nfs/dbraw/zinc/47/00/27/571470027.db2.gz NHZLFLGIPSQYLK-GSZRYCNHSA-N 0 2 630.340 8.089 50 30 KKEALN CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)ccc1O ZINC000150432499 571494174 /nfs/dbraw/zinc/49/41/74/571494174.db2.gz ZTZSSSUTXDYSIY-DEOSSOPVSA-N 0 2 642.067 5.425 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 ZINC000150432944 571494233 /nfs/dbraw/zinc/49/42/33/571494233.db2.gz QOFHDDDIGAFIMP-QFIPXVFZSA-N 0 2 616.460 5.974 50 30 KKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Br)c1 ZINC000150432985 571494571 /nfs/dbraw/zinc/49/45/71/571494571.db2.gz IAJQWDXUZBIWKP-FQEVSTJZSA-N 0 2 616.427 5.023 50 30 KKEALN CCOC(=O)c1c2c(sc1-n1c(C)cc(C=c3sc4n(c3=O)[C@H](c3c(OC)ccc5ccccc53)C(C(C)=O)=C(C)N=4)c1C)CCCC2 ZINC000150441084 571498168 /nfs/dbraw/zinc/49/81/68/571498168.db2.gz BYSXWVJIVSUMBX-GCIOZUTDSA-N 0 2 679.864 6.511 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Cl)c1)c1ccc(Cl)cc1 ZINC000150442529 571498988 /nfs/dbraw/zinc/49/89/88/571498988.db2.gz MNQKQHMEYBXAKP-MOBKVPTQSA-N 0 2 616.460 5.817 50 30 KKEALN O=C(C1=C(O)C(=O)N(c2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)[C@H]1c1cccc(Br)c1)c1ccc(Cl)cc1 ZINC000150447155 571501129 /nfs/dbraw/zinc/50/11/29/571501129.db2.gz DXCCCYBYGDXQKC-QFIPXVFZSA-N 0 2 660.911 6.083 50 30 KKEALN N#C[C@H](C(N)=O)[C@@H](c1c(-c2ccccc2)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O)c1ccc(Br)cc1 ZINC000226877084 572144451 /nfs/dbraw/zinc/14/44/51/572144451.db2.gz PNWGDFJSFHZKND-XWGVYQGASA-N 0 2 570.472 5.349 50 30 KKEALN CCOc1cc(C=c2sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc42)C(C(C)=O)=C(C)N=3)ccc1OCc1cccc(C)c1 ZINC000245326871 572232785 /nfs/dbraw/zinc/23/27/85/572232785.db2.gz MSBITWNEBKLAAA-PGUFJCEWSA-N 0 2 618.755 6.272 50 30 KKEALN Oc1c(I)cc(I)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000252592726 572266797 /nfs/dbraw/zinc/26/67/97/572266797.db2.gz BFURCHACHZIBGR-UHFFFAOYSA-N 0 2 565.152 5.895 50 30 KKEALN Cc1cc(N=Cc2cc(Br)cc(Br)c2O)ccc1N=Cc1cc(Br)cc(Br)c1O ZINC000252608801 572268011 /nfs/dbraw/zinc/26/80/11/572268011.db2.gz HNFYBNMEORGUOF-UHFFFAOYSA-N 0 2 645.971 7.957 50 30 KKEALN COc1ccc(N=C2S/C(=C\c3cc(Br)c(O)c(Br)c3)C(=O)N2CC(C)C)cc1 ZINC000252608330 572268062 /nfs/dbraw/zinc/26/80/62/572268062.db2.gz HJHFTBKAIXUWKR-BQJAUFPSSA-N 0 2 540.277 6.186 50 30 KKEALN