smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCC[N@@H+](CCO)CC(=O)[O-] ZINC000104188937 219357753 /nfs/dbraw/zinc/35/77/53/219357753.db2.gz VJMODQNIINNUTO-UHFFFAOYSA-N 0 1 343.552 4.847 40 30 EJEBMN CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC1=NCCN1O ZINC000104370696 219380650 /nfs/dbraw/zinc/38/06/50/219380650.db2.gz LYAOJMQMJXWQCP-RTBURBONSA-N 0 1 338.536 4.747 40 30 EJEBMN CCCCn1nc(C)c(C=NNc2ccc3ccccc3n2)c1Cl ZINC000021360984 521396348 /nfs/dbraw/zinc/39/63/48/521396348.db2.gz ZYKHSRYXLDZZQG-UDWIEESQSA-N 0 1 341.846 4.639 40 30 EJEBMN CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1CC ZINC000408727673 563627470 /nfs/dbraw/zinc/62/74/70/563627470.db2.gz VSCJHGRTJKPUEM-UNOMPAQXSA-N 0 1 325.437 4.703 40 30 EJEBMN CCOc1cc(C=NNc2nc3ccccc3s2)ccc1CC ZINC000408727673 563627472 /nfs/dbraw/zinc/62/74/72/563627472.db2.gz VSCJHGRTJKPUEM-UNOMPAQXSA-N 0 1 325.437 4.703 40 30 EJEBMN COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Cl)c1O ZINC000408740001 563639450 /nfs/dbraw/zinc/63/94/50/563639450.db2.gz HMPAIOAJSKLQAZ-AWQFTUOYSA-N 0 1 346.839 4.617 40 30 EJEBMN C(=NNc1c2ccccc2nc2ccccc21)c1ccc2c(c1)OCO2 ZINC000031672196 563912948 /nfs/dbraw/zinc/91/29/48/563912948.db2.gz METGKBQCCAPKBM-UUYOSTAYSA-N 0 1 341.370 4.563 40 30 EJEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccccc3Cl)nc2c(Cl)c1 ZINC000225683966 563995992 /nfs/dbraw/zinc/99/59/92/563995992.db2.gz YKFAAQXREUZRDW-UHFFFAOYSA-N 0 1 347.201 4.880 40 30 EJEBMN FC(F)(F)c1ccc(NN=Cc2ccc(-c3ccccc3)o2)nc1 ZINC000409118328 564010263 /nfs/dbraw/zinc/01/02/63/564010263.db2.gz PYEUWWOOCAUGEV-SSDVNMTOSA-N 0 1 331.297 4.806 40 30 EJEBMN Brc1ccc(C=NNc2ccc3ccccc3n2)s1 ZINC000021273853 564033802 /nfs/dbraw/zinc/03/38/02/564033802.db2.gz JDLXNVFEEGDJMO-CXUHLZMHSA-N 0 1 332.226 4.505 40 30 EJEBMN O/N=C/c1ccc(-c2cc(Cl)c(Br)cc2Cl)o1 ZINC000226244318 564117156 /nfs/dbraw/zinc/11/71/56/564117156.db2.gz BBFRATLHAPMULJ-PJQLUOCWSA-N 0 1 334.984 4.824 40 30 EJEBMN CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC1=NCCN1O ZINC000104370693 204105807 /nfs/dbraw/zinc/10/58/07/204105807.db2.gz LYAOJMQMJXWQCP-OALUTQOASA-N 0 1 338.536 4.747 40 30 EJEBMN CC(C)Oc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000006345946 564014698 /nfs/dbraw/zinc/01/46/98/564014698.db2.gz QTJGUZFRRCKEQB-LPYMAVHISA-N 0 1 344.418 4.949 40 30 EJEBMN CC[C@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(OC)c1O ZINC000005908035 564034373 /nfs/dbraw/zinc/03/43/73/564034373.db2.gz TZDQXHADLDEABP-MKFNJMOCSA-N 0 1 328.368 4.573 40 30 EJEBMN COc1ccc(/N=C(\Nc2ccc(OC)cc2)c2ccccc2)cc1 ZINC000005586460 564066161 /nfs/dbraw/zinc/06/61/61/564066161.db2.gz DJVHHMMPKWIKGZ-UHFFFAOYSA-N 0 1 332.403 4.894 40 30 EJEBMN CCOc1ccc(-c2cc(-c3ccc(CC)cc3)[nH]c(=O)c2C#N)cc1 ZINC000008816526 211009635 /nfs/dbraw/zinc/00/96/35/211009635.db2.gz RNXNWXGMIBELQV-UHFFFAOYSA-N 0 1 344.414 4.542 40 30 EJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1C ZINC000409066892 257880963 /nfs/dbraw/zinc/88/09/63/257880963.db2.gz XCQTUPNDFWHYGY-FYJGNVAPSA-N 0 1 348.406 4.757 40 30 EJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1ccc(F)cc1 ZINC000408591893 563491758 /nfs/dbraw/zinc/49/17/58/563491758.db2.gz VWLCLMWWBFGIIO-WSDLNYQXSA-N 0 1 347.397 4.556 40 30 EJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1ccccc1C ZINC000408591562 563491811 /nfs/dbraw/zinc/49/18/11/563491811.db2.gz UXCJEVATPCUEOM-LPYMAVHISA-N 0 1 343.434 4.725 40 30 EJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1C ZINC000408591562 563491814 /nfs/dbraw/zinc/49/18/14/563491814.db2.gz UXCJEVATPCUEOM-LPYMAVHISA-N 0 1 343.434 4.725 40 30 EJEBMN CC[C@@H](C)Oc1ccccc1C=NNc1nc2ccccc2s1 ZINC000408604273 563496839 /nfs/dbraw/zinc/49/68/39/563496839.db2.gz UPCUIQBHXXYCOB-KZKLBEMASA-N 0 1 325.437 4.920 40 30 EJEBMN C=CCc1cccc(C=Nc2ccc3nc(C(F)(F)F)[nH]c3c2)c1O ZINC000013281258 563693444 /nfs/dbraw/zinc/69/34/44/563693444.db2.gz YJVAWHILBNZKJH-LSHDLFTRSA-N 0 1 345.324 4.766 40 30 EJEBMN C(=NNc1c2ccccc2nc2ccccc21)c1ccc2c(c1)OCO2 ZINC000013284009 563693877 /nfs/dbraw/zinc/69/38/77/563693877.db2.gz METGKBQCCAPKBM-WSDLNYQXSA-N 0 1 341.370 4.563 40 30 EJEBMN CC(C)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409105555 564010099 /nfs/dbraw/zinc/01/00/99/564010099.db2.gz IRAASQQSZKLTJV-LSFURLLWSA-N 0 1 337.345 4.581 40 30 EJEBMN CCCCCCOc1ccccc1C=NNc1nc2ccccc2[nH]1 ZINC000059417070 564050727 /nfs/dbraw/zinc/05/07/27/564050727.db2.gz OZKWAKPUTRECOH-RCCKNPSSSA-N 0 1 336.439 4.968 40 30 EJEBMN CCCCCCOc1ccccc1CN=Nc1nc2ccccc2[nH]1 ZINC000059417070 564050728 /nfs/dbraw/zinc/05/07/28/564050728.db2.gz OZKWAKPUTRECOH-RCCKNPSSSA-N 0 1 336.439 4.968 40 30 EJEBMN CCc1n[nH]c(=S)n1N=Cc1c2ccccc2cc2ccccc21 ZINC000006684815 564129824 /nfs/dbraw/zinc/12/98/24/564129824.db2.gz KCFMTCNMAYJSTL-UDWIEESQSA-N 0 1 332.432 4.692 40 30 EJEBMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3ccccc3C#N)n2)cc1 ZINC000009199374 201770296 /nfs/dbraw/zinc/77/02/96/201770296.db2.gz PDCAPONFTAMIOB-UHFFFAOYSA-N 0 1 348.475 4.933 40 30 EJEBMN CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000004149605 210132835 /nfs/dbraw/zinc/13/28/35/210132835.db2.gz UARPDTTYJTUWTI-FYJGNVAPSA-N 0 1 330.391 4.561 40 30 EJEBMN C=CCOC(=O)c1cc2[nH]c(-c3cccc(Cl)c3)nc2c(Cl)c1 ZINC000216921996 241222636 /nfs/dbraw/zinc/22/26/36/241222636.db2.gz OHQQOSMVFBCZGY-UHFFFAOYSA-N 0 1 347.201 4.880 40 30 EJEBMN CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1 ZINC000104317933 204104325 /nfs/dbraw/zinc/10/43/25/204104325.db2.gz BDUQGXQYUZUWHE-UWVJQSOBSA-N 0 1 327.815 4.798 40 30 EJEBMN CC(=O)C(N=Nc1ccc(Cl)cc1)=C(C)Nc1ccc(C)cc1 ZINC000104317933 204104329 /nfs/dbraw/zinc/10/43/29/204104329.db2.gz BDUQGXQYUZUWHE-UWVJQSOBSA-N 0 1 327.815 4.798 40 30 EJEBMN CCCCCOc1ccc(C(C)=NN=c2[nH]c3ccccc3[nH]2)cc1 ZINC000059417095 257850650 /nfs/dbraw/zinc/85/06/50/257850650.db2.gz OQIVXDUCGCEFLX-HAHDFKILSA-N 0 1 336.439 4.968 40 30 EJEBMN FC(F)(F)c1ccc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1 ZINC000254567502 527681551 /nfs/dbraw/zinc/68/15/51/527681551.db2.gz UAQXKCYELPNUHJ-UHFFFAOYSA-N 0 1 348.353 4.509 40 30 EJEBMN CCCCCCCCCCCCCCCCNC1=NOC[C@@H]1N ZINC000104358990 563983573 /nfs/dbraw/zinc/98/35/73/563983573.db2.gz GWRFQNCKRGJRGO-SFHVURJKSA-N 0 1 325.541 4.728 40 30 EJEBMN C=CCn1c(=O)c2sc(-c3cccc(Cl)c3)cc2[nH]c1=S ZINC000096361351 564002110 /nfs/dbraw/zinc/00/21/10/564002110.db2.gz CYXDLORSJIGWFA-UHFFFAOYSA-N 0 1 334.853 4.627 40 30 EJEBMN S=c1[nH]nc(-c2cccc(Cl)c2)n1N=Cc1cccc(Cl)c1 ZINC000003337267 564004456 /nfs/dbraw/zinc/00/44/56/564004456.db2.gz CVYIAXGULLROHO-GIJQJNRQSA-N 0 1 349.246 4.797 40 30 EJEBMN C=CCn1cc(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000006313082 564014719 /nfs/dbraw/zinc/01/47/19/564014719.db2.gz LGEVMAKZVDVKSX-UDWIEESQSA-N 0 1 332.432 4.883 40 30 EJEBMN C=CCn1cc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000006313082 564014720 /nfs/dbraw/zinc/01/47/20/564014720.db2.gz LGEVMAKZVDVKSX-UDWIEESQSA-N 0 1 332.432 4.883 40 30 EJEBMN FC(F)(F)c1ccc(N=NCc2ccc(Cl)cc2Cl)nc1 ZINC000006866463 564034388 /nfs/dbraw/zinc/03/43/88/564034388.db2.gz PBEHTPDUJZMULK-CGOBSMCZSA-N 0 1 334.128 4.853 40 30 EJEBMN Brc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1 ZINC000031904355 564085789 /nfs/dbraw/zinc/08/57/89/564085789.db2.gz VLZHSOCUZZULMP-SXGWCWSVSA-N 0 1 332.226 4.505 40 30 EJEBMN O/N=C/c1ccc(-c2ccc(Br)c(C(F)(F)F)c2)o1 ZINC000057327483 564091500 /nfs/dbraw/zinc/09/15/00/564091500.db2.gz MCMKAQZIQNZKIW-UBKPWBPPSA-N 0 1 334.091 4.536 40 30 EJEBMN CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2n1C ZINC000007343407 564126646 /nfs/dbraw/zinc/12/66/46/564126646.db2.gz HKCMDSZSDFTYJW-HYARGMPZSA-N 0 1 344.418 4.571 40 30 EJEBMN CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1 ZINC000104317929 219374605 /nfs/dbraw/zinc/37/46/05/219374605.db2.gz BDUQGXQYUZUWHE-IBGAOZTISA-N 0 1 327.815 4.798 40 30 EJEBMN CC(=O)C(N=Nc1ccc(Cl)cc1)=C(C)Nc1ccc(C)cc1 ZINC000104317929 219374607 /nfs/dbraw/zinc/37/46/07/219374607.db2.gz BDUQGXQYUZUWHE-IBGAOZTISA-N 0 1 327.815 4.798 40 30 EJEBMN C=CCOC(=O)c1cc2[nH]c(-c3ccc(Cl)cc3)nc2c(Cl)c1 ZINC000216922246 241223278 /nfs/dbraw/zinc/22/32/78/241223278.db2.gz RSTKFVLIBAIOFG-UHFFFAOYSA-N 0 1 347.201 4.880 40 30 EJEBMN CC(=[NH+][N-]c1c(F)cccc1F)c1ccc(N2CCCCC2)c(F)c1 ZINC000020159950 518462999 /nfs/dbraw/zinc/46/29/99/518462999.db2.gz CYLQEJGLABHJSE-YDZHTSKRSA-N 0 1 347.384 4.930 40 30 EJEBMN CCCCCCOc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000005695122 520103744 /nfs/dbraw/zinc/10/37/44/520103744.db2.gz QKIXCNPENLKAOC-RCCKNPSSSA-N 0 1 336.439 4.968 40 30 EJEBMN CC[C@H](C)n1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000408908448 564007957 /nfs/dbraw/zinc/00/79/57/564007957.db2.gz CNGCMGTXFMHQIY-GQFJFNLSSA-N 0 1 336.395 4.967 40 30 EJEBMN CC(C)COc1ccccc1C=NNc1nc2ccccc2s1 ZINC000408599947 563493566 /nfs/dbraw/zinc/49/35/66/563493566.db2.gz PJIKAVGFFBQZRK-YBFXNURJSA-N 0 1 325.437 4.777 40 30 EJEBMN Cc1cc(NN=C(c2ccccc2)c2ccccn2)nc2ccccc12 ZINC000017127488 563837646 /nfs/dbraw/zinc/83/76/46/563837646.db2.gz BJDHTGKLKCROGB-XTCLZLMSSA-N 0 1 338.414 4.803 40 30 EJEBMN O=[N+]([O-])c1ccc(C=NNc2c3ccccc3nc3ccccc32)cc1 ZINC000031282734 563912278 /nfs/dbraw/zinc/91/22/78/563912278.db2.gz BGMYBAXIYCMLPJ-BKUYFWCQSA-N 0 1 342.358 4.742 40 30 EJEBMN Cc1cccc(/C=N/c2ccc(-c3nc4ccccc4o3)c(O)c2)c1O ZINC000000318225 563996798 /nfs/dbraw/zinc/99/67/98/563996798.db2.gz RKJSTPXLRJBHCM-WSDLNYQXSA-N 0 1 344.370 4.965 40 30 EJEBMN O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1ccc(Cl)s1 ZINC000409106616 564010126 /nfs/dbraw/zinc/01/01/26/564010126.db2.gz OKHHVEANOIPGFF-UBKPWBPPSA-N 0 1 349.721 4.775 40 30 EJEBMN CCCCCCCCCC[C@H]1C(C)=NN(c2nc(C)cc(C)n2)C1=O ZINC000105330147 564014150 /nfs/dbraw/zinc/01/41/50/564014150.db2.gz COAVQEFBLHOZMS-SFHVURJKSA-N 0 1 344.503 4.963 40 30 EJEBMN CCCOc1ccc2ccccc2c1C=NNc1nc2ccccc2[nH]1 ZINC000014134285 564021477 /nfs/dbraw/zinc/02/14/77/564021477.db2.gz BXRYNFKRLDZRGE-HYARGMPZSA-N 0 1 344.418 4.951 40 30 EJEBMN CCCCOc1ccccc1C=NNc1nc2ccccc2s1 ZINC000059387321 564050676 /nfs/dbraw/zinc/05/06/76/564050676.db2.gz PVMNZRONIXPEJZ-CPNJWEJPSA-N 0 1 325.437 4.921 40 30 EJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1ccc(C)cc1 ZINC000006210407 564125806 /nfs/dbraw/zinc/12/58/06/564125806.db2.gz CLYAEJKFVURYIT-LPYMAVHISA-N 0 1 343.434 4.725 40 30 EJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)c(C)n1-c1ccc(C)cc1 ZINC000006210407 564125807 /nfs/dbraw/zinc/12/58/07/564125807.db2.gz CLYAEJKFVURYIT-LPYMAVHISA-N 0 1 343.434 4.725 40 30 EJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2[C@@H](C)CC)c1O ZINC000005908038 564129795 /nfs/dbraw/zinc/12/97/95/564129795.db2.gz NSHVFHDPWOAVBL-DZUMZMOTSA-N 0 1 342.395 4.963 40 30 EJEBMN CC(C)(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2)cc1 ZINC000004464515 210194712 /nfs/dbraw/zinc/19/47/12/210194712.db2.gz JOHXBBCEIMGGIP-MOSHPQCFSA-N 0 1 336.464 4.787 40 30 EJEBMN Brc1ccccc1C=NNc1nc2ccccc2s1 ZINC000005161538 210403170 /nfs/dbraw/zinc/40/31/70/210403170.db2.gz KVRAAGIWSHOUFZ-CXUHLZMHSA-N 0 1 332.226 4.505 40 30 EJEBMN CCCOc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000002328309 563429334 /nfs/dbraw/zinc/42/93/34/563429334.db2.gz BXMXPYVWPKHONE-UYRXBGFRSA-N 0 1 344.484 4.659 40 30 EJEBMN COc1ccc(NC(=Nc2ccc(C)cc2)c2ccc(O)cc2)cc1 ZINC000006275954 563563685 /nfs/dbraw/zinc/56/36/85/563563685.db2.gz YJAOZKBRSBBNFO-UHFFFAOYSA-N 0 1 332.403 4.900 40 30 EJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1C1CCCCC1 ZINC000408739797 563639494 /nfs/dbraw/zinc/63/94/94/563639494.db2.gz FSUKOKQORSLVGW-DEDYPNTBSA-N 0 1 340.427 4.964 40 30 EJEBMN Cc1ccc(/N=C(/NN(C)C)C(c2ccccc2)c2ccccc2)cc1 ZINC000017284104 563841989 /nfs/dbraw/zinc/84/19/89/563841989.db2.gz NUNYPKZPTMJQCD-UHFFFAOYSA-N 0 1 343.474 4.923 40 30 EJEBMN C#CCn1c(C)c(C=NNc2nc3ccccc3s2)c2ccccc21 ZINC000006959739 563993977 /nfs/dbraw/zinc/99/39/77/563993977.db2.gz LBUCXYKNCRRCIE-FYJGNVAPSA-N 0 1 344.443 4.639 40 30 EJEBMN C#CCn1c(C)c(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc21 ZINC000006959739 563993978 /nfs/dbraw/zinc/99/39/78/563993978.db2.gz LBUCXYKNCRRCIE-FYJGNVAPSA-N 0 1 344.443 4.639 40 30 EJEBMN c1ccc(COc2cccc(CN=Nc3nc4ccccc4[nH]3)c2)cc1 ZINC000012967224 564127883 /nfs/dbraw/zinc/12/78/83/564127883.db2.gz CLHJENPGKXDWNL-HYARGMPZSA-N 0 1 342.402 4.588 40 30 EJEBMN CC[C@@H](C)c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(OC)c1O ZINC000005907518 564129742 /nfs/dbraw/zinc/12/97/42/564129742.db2.gz TZDQXHADLDEABP-ZGXHQARYSA-N 0 1 328.368 4.573 40 30 EJEBMN N=C1SC(=Cc2cccc3ccccc23)C(O)=C1c1nccs1 ZINC000137644715 564130037 /nfs/dbraw/zinc/13/00/37/564130037.db2.gz XKVKRJWQAYJOHA-PAOGCMMFSA-N 0 1 336.441 4.714 40 30 EJEBMN COc1ccc(CCN=C(c2ccccc2)c2ccccc2)cc1OC ZINC000001557568 523953222 /nfs/dbraw/zinc/95/32/22/523953222.db2.gz BOSDEYKUXPKEOB-UHFFFAOYSA-N 0 1 345.442 4.784 40 30 EJEBMN Fc1cccc(Cl)c1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000000548346 563344546 /nfs/dbraw/zinc/34/45/46/563344546.db2.gz XIYKJVQQUWZWBR-NVMNQCDNSA-N 0 1 338.839 4.663 40 30 EJEBMN CC(C)c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000002700086 563446341 /nfs/dbraw/zinc/44/63/41/563446341.db2.gz JBDLCESJJQMSJI-UNOMPAQXSA-N 0 1 328.485 4.994 40 30 EJEBMN CSc1ccccc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000005942551 563554669 /nfs/dbraw/zinc/55/46/69/563554669.db2.gz GHUPSBNKNMBCSA-UDWIEESQSA-N 0 1 337.448 4.667 40 30 EJEBMN CCC(=NNc1nc2ccccc2s1)c1ccc(OC)c(OC)c1 ZINC000005414699 564014058 /nfs/dbraw/zinc/01/40/58/564014058.db2.gz BRDMYISIRXGHOY-DEDYPNTBSA-N 0 1 341.436 4.540 40 30 EJEBMN c1ccc(COc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)cc1 ZINC000005531706 564014091 /nfs/dbraw/zinc/01/40/91/564014091.db2.gz KOQHIEPFBPHJGY-HYARGMPZSA-N 0 1 342.402 4.588 40 30 EJEBMN COc1ccc(N=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)cc1 ZINC000005586462 564066166 /nfs/dbraw/zinc/06/61/66/564066166.db2.gz DIUJZGDRVNAYGR-UHFFFAOYSA-N 0 1 347.374 4.794 40 30 EJEBMN CC(C)(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137649473 564130019 /nfs/dbraw/zinc/13/00/19/564130019.db2.gz KDIFYRSKUIJKPO-VBHXFKECSA-N 0 1 342.489 4.858 40 30 EJEBMN CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1 ZINC000006522409 568414856 /nfs/dbraw/zinc/41/48/56/568414856.db2.gz BDUQGXQYUZUWHE-OWPYXTACSA-N 0 1 327.815 4.798 40 30 EJEBMN CC(=O)C(N=Nc1ccc(Cl)cc1)=C(C)Nc1ccc(C)cc1 ZINC000006522409 568414857 /nfs/dbraw/zinc/41/48/57/568414857.db2.gz BDUQGXQYUZUWHE-OWPYXTACSA-N 0 1 327.815 4.798 40 30 EJEBMN CCOc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1OCC ZINC000031623964 202206685 /nfs/dbraw/zinc/20/66/85/202206685.db2.gz QYSSIZPNOXDIDG-UNOMPAQXSA-N 0 1 341.436 4.540 40 30 EJEBMN CCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1OCC ZINC000031623964 202206688 /nfs/dbraw/zinc/20/66/88/202206688.db2.gz QYSSIZPNOXDIDG-UNOMPAQXSA-N 0 1 341.436 4.540 40 30 EJEBMN Oc1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)c(O)c1 ZINC000004837988 210293790 /nfs/dbraw/zinc/29/37/90/210293790.db2.gz OEUWVFXGKLSLJI-UBKPWBPPSA-N 0 1 331.586 4.504 40 30 EJEBMN CC(C)(C)C1CCC(=N/N=C2\NC(=O)C(c3ccccc3)S2)CC1 ZINC000006692896 563578276 /nfs/dbraw/zinc/57/82/76/563578276.db2.gz PJAGFFUIQQQRNS-BZSJEYESSA-N 0 1 343.496 4.539 40 30 EJEBMN Cc1ccc(C(=O)/C=C/C2=C(N3CCCC3)Cc3ccccc32)cc1 ZINC000055112185 563933794 /nfs/dbraw/zinc/93/37/94/563933794.db2.gz ITTUACMFMNCPAS-OUKQBFOZSA-N 0 1 329.443 4.797 40 30 EJEBMN CC[C@@H](C)n1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000408908446 564007959 /nfs/dbraw/zinc/00/79/59/564007959.db2.gz CNGCMGTXFMHQIY-FAPYRAKZSA-N 0 1 336.395 4.967 40 30 EJEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)cc(Cl)c1O ZINC000409032268 564009067 /nfs/dbraw/zinc/00/90/67/564009067.db2.gz BZDAVQVUVGHWOR-GIJQJNRQSA-N 0 1 347.827 4.500 40 30 EJEBMN COc1ccc2ccccc2c1C=NNc1ccc(C(F)(F)F)cn1 ZINC000033405970 564050162 /nfs/dbraw/zinc/05/01/62/564050162.db2.gz DPYIEHCDLNAACN-KSEXSDGBSA-N 0 1 345.324 4.708 40 30 EJEBMN CC(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000033652781 564129871 /nfs/dbraw/zinc/12/98/71/564129871.db2.gz HRZYTRMNHMKHEK-CQCSDLFSSA-N 0 1 328.462 4.684 40 30 EJEBMN CC(C)(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000033783259 564129890 /nfs/dbraw/zinc/12/98/90/564129890.db2.gz KDIFYRSKUIJKPO-PETYQORKSA-N 0 1 342.489 4.858 40 30 EJEBMN Cc1ccc2nc(NN=Cc3ccc(Cl)c([N+](=O)[O-])c3)sc2c1 ZINC000226096259 242089742 /nfs/dbraw/zinc/08/97/42/242089742.db2.gz FBXDLOUSOSNCAN-CAOOACKPSA-N 0 1 346.799 4.612 40 30 EJEBMN CN(c1ccccc1)c1ccc(C=[NH+][N-]c2ccccc2[N+](=O)[O-])cc1 ZINC000004869437 523654259 /nfs/dbraw/zinc/65/42/59/523654259.db2.gz ZJPOOZJQUWSFMX-RCCKNPSSSA-N 0 1 346.390 4.809 40 30 EJEBMN CC(C)COc1ccc(C=NNc2nc3ccccc3s2)cc1 ZINC000408601959 563496542 /nfs/dbraw/zinc/49/65/42/563496542.db2.gz MJVPKJCNCRYIGW-YBFXNURJSA-N 0 1 325.437 4.777 40 30 EJEBMN Clc1cc(Cl)c(N=NCc2ccc3c(c2)OCO3)c(Cl)c1 ZINC000005504570 564032501 /nfs/dbraw/zinc/03/25/01/564032501.db2.gz ULTGDRXDWJJGOV-NGYBGAFCSA-N 0 1 343.597 4.822 40 30 EJEBMN FC(F)(F)c1ccc(NN=Cc2cccc(C(F)(F)F)c2)nc1 ZINC000006866491 564033739 /nfs/dbraw/zinc/03/37/39/564033739.db2.gz MIXAVXMXPYYZQP-QPJQQBGISA-N 0 1 333.235 4.565 40 30 EJEBMN S=c1[nH]nc(-c2ccccc2)n1N=Cc1cccc2ccccc12 ZINC000254828026 564053705 /nfs/dbraw/zinc/05/37/05/564053705.db2.gz DQCVZIVQRVKNNW-UHFFFAOYSA-N 0 1 330.416 4.643 40 30 EJEBMN Cc1ccc2nc(-c3ccc(OCc4ccccc4C#N)cc3)[nH]c2c1 ZINC000096136798 564128679 /nfs/dbraw/zinc/12/86/79/564128679.db2.gz JHJLSUXPEFCQMW-UHFFFAOYSA-N 0 1 339.398 4.989 40 30 EJEBMN C#Cc1cccc(/N=C\c2cc(Cl)cc(Br)c2O)c1 ZINC000104223727 219361484 /nfs/dbraw/zinc/36/14/84/219361484.db2.gz OABJBZPYRGPIPZ-NVMNQCDNSA-N 0 1 334.600 4.540 40 30 EJEBMN CCCCCCCC[C@H]1O[C@H]1CCCCCCCC1=NCCN1O ZINC000104370690 219380723 /nfs/dbraw/zinc/38/07/23/219380723.db2.gz LYAOJMQMJXWQCP-MOPGFXCFSA-N 0 1 338.536 4.747 40 30 EJEBMN CCOc1ccc(Cl)cc1C=NNc1nc2ccccc2s1 ZINC000409218938 262505200 /nfs/dbraw/zinc/50/52/00/262505200.db2.gz LTOZIRYZMBHYFT-VCHYOVAHSA-N 0 1 331.828 4.794 40 30 EJEBMN O=C(/C=C/c1ccccc1OCc1ccccc1)c1ccc(O)cc1O ZINC000004104789 527636961 /nfs/dbraw/zinc/63/69/61/527636961.db2.gz AQCRXWQAFASVJA-JLHYYAGUSA-N 0 1 346.382 4.573 40 30 biogenic,in-vitro EJEBMN CC[C@H](C)Oc1ccccc1C=NNc1nc2ccccc2s1 ZINC000408604262 563496728 /nfs/dbraw/zinc/49/67/28/563496728.db2.gz UPCUIQBHXXYCOB-HCZVKUGISA-N 0 1 325.437 4.920 40 30 EJEBMN Cc1cc(NN=C(c2ccccc2)c2ccccn2)nc2ccccc12 ZINC000005392978 563530591 /nfs/dbraw/zinc/53/05/91/563530591.db2.gz BJDHTGKLKCROGB-ROMGYVFFSA-N 0 1 338.414 4.803 40 30 EJEBMN CCC(=O)Nc1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000006272969 563563694 /nfs/dbraw/zinc/56/36/94/563563694.db2.gz WHRXOIAIPSQWSX-DJKKODMXSA-N 0 1 337.206 4.798 40 30 EJEBMN CCn1c2ccccc2nc1NN=Cc1c(OC)ccc2ccccc21 ZINC000408692285 563572683 /nfs/dbraw/zinc/57/26/83/563572683.db2.gz JAWRGLCJDDZSNX-HYARGMPZSA-N 0 1 344.418 4.664 40 30 EJEBMN C=CCn1cc(C=NN=c2[nH]c3ccccc3n2CC)c2ccccc21 ZINC000408692328 563573673 /nfs/dbraw/zinc/57/36/73/563573673.db2.gz JXPMPCFCGJAWLR-HYARGMPZSA-N 0 1 343.434 4.643 40 30 EJEBMN CSc1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000254705382 563999460 /nfs/dbraw/zinc/99/94/60/563999460.db2.gz XPAPDICCWRYZLL-UHFFFAOYSA-N 0 1 332.498 4.592 40 30 EJEBMN CCCCOc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1 ZINC000005309447 564005918 /nfs/dbraw/zinc/00/59/18/564005918.db2.gz GCICLXRBEHBCLU-CPNJWEJPSA-N 0 1 325.437 4.921 40 30 EJEBMN Fc1cccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)c1 ZINC000409010991 564008900 /nfs/dbraw/zinc/00/89/00/564008900.db2.gz FCUMPSQZDQHJNA-RMORIDSASA-N 0 1 349.287 4.946 40 30 EJEBMN COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)c2ccccc12 ZINC000409074718 564009395 /nfs/dbraw/zinc/00/93/95/564009395.db2.gz VATBGJKWBDPMNE-AUEPDCJTSA-N 0 1 345.324 4.708 40 30 EJEBMN CCCCCCCCCC[C@@H]1C(C)=NN(c2nc(C)cc(C)n2)C1=O ZINC000105330143 564014162 /nfs/dbraw/zinc/01/41/62/564014162.db2.gz COAVQEFBLHOZMS-GOSISDBHSA-N 0 1 344.503 4.963 40 30 EJEBMN Oc1c(Br)cc2ccccc2c1C=NNc1ccccc1 ZINC000006927523 564066384 /nfs/dbraw/zinc/06/63/84/564066384.db2.gz XYOIYJNHYCHKRE-YBFXNURJSA-N 0 1 341.208 4.754 40 30 EJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2[C@H](C)CC)c1O ZINC000005907521 564129768 /nfs/dbraw/zinc/12/97/68/564129768.db2.gz NSHVFHDPWOAVBL-HMHKGCENSA-N 0 1 342.395 4.963 40 30 EJEBMN Cc1ccc2oc(-c3ccc(/N=C/c4ccccc4O)cc3O)nc2c1 ZINC000101539405 219133080 /nfs/dbraw/zinc/13/30/80/219133080.db2.gz PAQNFKFJXZNEMN-WSDLNYQXSA-N 0 1 344.370 4.965 40 30 EJEBMN CC(=O)C(=NNc1ccc(Cl)cc1)C(C)=Nc1ccc(C)cc1 ZINC000104317937 219374527 /nfs/dbraw/zinc/37/45/27/219374527.db2.gz BDUQGXQYUZUWHE-WNHKBHSWSA-N 0 1 327.815 4.798 40 30 EJEBMN CC(=O)C(N=Nc1ccc(Cl)cc1)=C(C)Nc1ccc(C)cc1 ZINC000104317937 219374530 /nfs/dbraw/zinc/37/45/30/219374530.db2.gz BDUQGXQYUZUWHE-WNHKBHSWSA-N 0 1 327.815 4.798 40 30 EJEBMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3ccc(C#N)cc3)n2)cc1 ZINC000009199599 211051228 /nfs/dbraw/zinc/05/12/28/211051228.db2.gz PSUNJKPEUKMHIT-UHFFFAOYSA-N 0 1 348.475 4.933 40 30 EJEBMN CC(C)(C)c1ccc(-c2n[nH]c(SCc3cccc(C#N)c3)n2)cc1 ZINC000009199654 211051652 /nfs/dbraw/zinc/05/16/52/211051652.db2.gz XMIOESMTPRVMII-UHFFFAOYSA-N 0 1 348.475 4.933 40 30 EJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cccc(C)c1 ZINC000408764456 564006348 /nfs/dbraw/zinc/00/63/48/564006348.db2.gz ISUFZLQINWHWIK-FYJGNVAPSA-N 0 1 348.406 4.757 40 30 EJEBMN Cc1ccc2cc(C)c(=NN=Cc3c(Cl)nc4ccccn43)[nH]c2c1 ZINC000005571156 564032721 /nfs/dbraw/zinc/03/27/21/564032721.db2.gz FUZKAQBBYONEAX-SRZZPIQSSA-N 0 1 349.825 4.599 40 30 EJEBMN FC(F)(F)c1ccc(NN=Cc2ccc(Cl)c(Cl)c2)nc1 ZINC000006297167 564129781 /nfs/dbraw/zinc/12/97/81/564129781.db2.gz KHFBVOAWNZGMHG-CGOBSMCZSA-N 0 1 334.128 4.853 40 30 EJEBMN O=C(/C=C/C1=C(N2CCCCC2)Cc2ccccc21)c1ccccc1 ZINC000055135320 214278998 /nfs/dbraw/zinc/27/89/98/214278998.db2.gz JFHWRRJQZRMKEI-BUHFOSPRSA-N 0 1 329.443 4.879 40 30 EJEBMN CC(=O)C(=NNc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000104340194 219376092 /nfs/dbraw/zinc/37/60/92/219376092.db2.gz DRXXEOAQCCZXBF-GYHWCHFESA-N 0 1 328.415 4.876 40 30 EJEBMN O=[N+]([O-])c1ccc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1 ZINC000001233369 563380627 /nfs/dbraw/zinc/38/06/27/563380627.db2.gz VSZHJMRLQVIIJA-FYJGNVAPSA-N 0 1 342.358 4.889 40 30 EJEBMN CCOc1ccc(Cl)cc1C=NNc1nc2ccccc2n1CC ZINC000408692411 563573687 /nfs/dbraw/zinc/57/36/87/563573687.db2.gz LYUPKAXPGXZWSY-UDWIEESQSA-N 0 1 342.830 4.554 40 30 EJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1ccc(Cl)cc1Cl ZINC000408692624 563573971 /nfs/dbraw/zinc/57/39/71/563573971.db2.gz QZHXFEYUJJSHOH-VXLYETTFSA-N 0 1 333.222 4.809 40 30 EJEBMN CCOc1cc(C=NNc2ccccn2)ccc1OCc1ccccc1 ZINC000408730942 563631547 /nfs/dbraw/zinc/63/15/47/563631547.db2.gz WTODNGUOYOJFRV-HAHDFKILSA-N 0 1 347.418 4.505 40 30 EJEBMN CCOC(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1 ZINC000017424848 563844331 /nfs/dbraw/zinc/84/43/31/563844331.db2.gz OMIYGSQXMPMWIY-OCKHKDLRSA-N 0 1 338.190 4.626 40 30 EJEBMN CCCCCCCCCCCCCCCCNC1=NOC[C@H]1N ZINC000104358994 563983610 /nfs/dbraw/zinc/98/36/10/563983610.db2.gz GWRFQNCKRGJRGO-GOSISDBHSA-N 0 1 325.541 4.728 40 30 EJEBMN CC[C@@H](C)Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409092498 564009621 /nfs/dbraw/zinc/00/96/21/564009621.db2.gz ZCRMZFMJXTUWNW-OWGFIJSYSA-N 0 1 337.345 4.724 40 30 EJEBMN COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)c2ccccc12 ZINC000059514397 564050908 /nfs/dbraw/zinc/05/09/08/564050908.db2.gz VRSNLHMOMVSBBC-UDWIEESQSA-N 0 1 333.416 4.904 40 30 EJEBMN COc1ccc(C=NNc2nc3ccccc3s2)c2ccccc12 ZINC000059514397 564050909 /nfs/dbraw/zinc/05/09/09/564050909.db2.gz VRSNLHMOMVSBBC-UDWIEESQSA-N 0 1 333.416 4.904 40 30 EJEBMN N=C1SC(=Cc2cccc3ccccc23)C(O)=C1c1nccs1 ZINC000033382773 564129904 /nfs/dbraw/zinc/12/99/04/564129904.db2.gz XKVKRJWQAYJOHA-OGFIELIUSA-N 0 1 336.441 4.714 40 30 EJEBMN CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC1=NCCN1O ZINC000104370700 219379966 /nfs/dbraw/zinc/37/99/66/219379966.db2.gz LYAOJMQMJXWQCP-RBUKOAKNSA-N 0 1 338.536 4.747 40 30 EJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(C)cc1 ZINC000013546412 258056176 /nfs/dbraw/zinc/05/61/76/258056176.db2.gz IGUIOSAHSWBTMI-BKUYFWCQSA-N 0 1 348.406 4.757 40 30 EJEBMN COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)cc1CC=C(C)C ZINC000019816069 258057345 /nfs/dbraw/zinc/05/73/45/258057345.db2.gz ZUGCRBMNFSAUOC-YRNVUSSQSA-N 0 1 338.403 4.511 40 30 biogenic,in-vivo EJEBMN CN(c1ccccc1)c1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1 ZINC000004869436 523651664 /nfs/dbraw/zinc/65/16/64/523651664.db2.gz KRQMGJIZDRBDBM-RCCKNPSSSA-N 0 1 346.390 4.809 40 30 EJEBMN COc1ccc(C=Nc2ccc3nc(-c4ccccc4)[nH]c3c2)cc1 ZINC000003096286 563471837 /nfs/dbraw/zinc/47/18/37/563471837.db2.gz JOTMUJJJBWRQBP-HYARGMPZSA-N 0 1 327.387 4.989 40 30 EJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000408692728 563573993 /nfs/dbraw/zinc/57/39/93/563573993.db2.gz TWBKEYSBYMCIDD-LPYMAVHISA-N 0 1 348.381 4.901 40 30 EJEBMN CC(C)(C)C1CCC(=N/N=C2\NC(=O)C(c3ccccc3)S2)CC1 ZINC000006692895 563578281 /nfs/dbraw/zinc/57/82/81/563578281.db2.gz PJAGFFUIQQQRNS-WMCAAGNKSA-N 0 1 343.496 4.539 40 30 EJEBMN Cc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1Br ZINC000033650663 563916362 /nfs/dbraw/zinc/91/63/62/563916362.db2.gz YJRUJZKNZCGYBB-MFOYZWKCSA-N 0 1 346.253 4.813 40 30 EJEBMN Cc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1Br ZINC000033650663 563916364 /nfs/dbraw/zinc/91/63/64/563916364.db2.gz YJRUJZKNZCGYBB-MFOYZWKCSA-N 0 1 346.253 4.813 40 30 EJEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(C(C)C)cc2)cc1 ZINC000254379913 563999422 /nfs/dbraw/zinc/99/94/22/563999422.db2.gz YVPIYJSVGQNMID-UHFFFAOYSA-N 0 1 336.464 4.922 40 30 EJEBMN CC(C)c1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137363109 564000252 /nfs/dbraw/zinc/00/02/52/564000252.db2.gz HRZYTRMNHMKHEK-WDLRCHCKSA-N 0 1 328.462 4.684 40 30 EJEBMN CCOc1ccc(Cl)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409063839 564009319 /nfs/dbraw/zinc/00/93/19/564009319.db2.gz ADRYTCWPDNVHBV-WNFQYIGGSA-N 0 1 343.736 4.599 40 30 EJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3[nH]2)c(C)n1-c1cccc(C)c1 ZINC000006315314 564125835 /nfs/dbraw/zinc/12/58/35/564125835.db2.gz IQNFCWGFUPPATF-LPYMAVHISA-N 0 1 343.434 4.725 40 30 EJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3[nH]2)c(C)n1-c1cccc(C)c1 ZINC000006315314 564125836 /nfs/dbraw/zinc/12/58/36/564125836.db2.gz IQNFCWGFUPPATF-LPYMAVHISA-N 0 1 343.434 4.725 40 30 EJEBMN C(=NNc1nc2ccccc2[nH]1)c1ccccc1OCc1ccccc1 ZINC000003902923 518377335 /nfs/dbraw/zinc/37/73/35/518377335.db2.gz XVYURBUIQDMTTN-HYARGMPZSA-N 0 1 342.402 4.588 40 30 EJEBMN CCn1c(C)c(C=NN=c2[nH]c3ccccc3n2CC)c2ccccc21 ZINC000408692196 563572625 /nfs/dbraw/zinc/57/26/25/563572625.db2.gz GVKJHGHIMJCBDK-HYARGMPZSA-N 0 1 345.450 4.785 40 30 EJEBMN O=[N+]([O-])c1ccc(C=NNc2c3ccccc3nc3ccccc32)cc1 ZINC000013284073 563693928 /nfs/dbraw/zinc/69/39/28/563693928.db2.gz BGMYBAXIYCMLPJ-FYJGNVAPSA-N 0 1 342.358 4.742 40 30 EJEBMN CC(=O)C(=NNc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000017286523 563841974 /nfs/dbraw/zinc/84/19/74/563841974.db2.gz DRXXEOAQCCZXBF-ZNTNEXAZSA-N 0 1 328.415 4.876 40 30 EJEBMN Fc1ccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)cc1 ZINC000409092484 564009601 /nfs/dbraw/zinc/00/96/01/564009601.db2.gz YYAYOWSKKPBSRB-AUEPDCJTSA-N 0 1 349.287 4.946 40 30 EJEBMN CC[C@H](C)Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409092499 564009603 /nfs/dbraw/zinc/00/96/03/564009603.db2.gz ZCRMZFMJXTUWNW-PGCIDKTFSA-N 0 1 337.345 4.724 40 30 EJEBMN CC(N=Nc1ccccc1C(F)(F)F)c1ccc(-n2ccnc2)cc1 ZINC000013041559 564135959 /nfs/dbraw/zinc/13/59/59/564135959.db2.gz GGWQAAVOKXMNOK-YDZHTSKRSA-N 0 1 344.340 4.727 40 30 EJEBMN