smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/C=N/c2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000017429144 211186204 /nfs/dbraw/zinc/18/62/04/211186204.db2.gz ZWPLIIXBQOIWBT-PXLXIMEGSA-N 0 1 364.470 4.855 40 30 FJEBMN O=C(C=C(O)C(=O)Nc1cccc2ccccc21)c1ccc(Cl)cc1 ZINC000016544900 211162807 /nfs/dbraw/zinc/16/28/07/211162807.db2.gz PGHYKPPPXNNYRI-UNOMPAQXSA-N 0 1 351.789 4.757 40 30 FJEBMN CCCCCCCCc1cc[n+](C2=C([O-])c3ccccc3C(=O)C2=O)cc1 ZINC000104132036 222351569 /nfs/dbraw/zinc/35/15/69/222351569.db2.gz JDGNCVRJCKJQIW-UHFFFAOYSA-O 0 1 364.465 4.683 40 30 FJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(F)cc1 ZINC000408738018 263494485 /nfs/dbraw/zinc/49/44/85/263494485.db2.gz LVCLHKXZCICSJY-CIAFOILYSA-N 0 1 352.369 4.587 40 30 FJEBMN CCCCCCCCCCCCCCCC[N@H+]1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000085911858 519998319 /nfs/dbraw/zinc/99/83/19/519998319.db2.gz FDSLJAYOPNMZIY-VQTJNVASSA-N 0 1 355.563 4.988 40 30 FJEBMN CCN1c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc2[C@@H](C)CC1(C)C ZINC000223527254 521730481 /nfs/dbraw/zinc/73/04/81/521730481.db2.gz DYZRRMABYFXMRD-OFJBCHTGSA-N 0 1 367.453 4.548 40 30 FJEBMN COc1cc(C=NNc2ccccn2)ccc1OCc1ccccc1Cl ZINC000005658156 521994090 /nfs/dbraw/zinc/99/40/90/521994090.db2.gz NCFXDGGOBIFUPB-YDZHTSKRSA-N 0 1 367.836 4.769 40 30 FJEBMN Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000007343352 570588152 /nfs/dbraw/zinc/58/81/52/570588152.db2.gz ZXAILTKGVQSLNQ-CIAFOILYSA-N 0 1 350.809 4.933 40 30 FJEBMN COc1ccc2ccc(OC)c(CN=Nc3ccc4ccccc4n3)c2c1 ZINC000409020133 570713964 /nfs/dbraw/zinc/71/39/64/570713964.db2.gz MAQMFASBXCOHFP-OEAKJJBVSA-N 0 1 357.413 4.851 40 30 FJEBMN CC[C@@H](C)Oc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409093982 570721086 /nfs/dbraw/zinc/72/10/86/570721086.db2.gz CDXDVLLEXQAPDA-BCFXSHNWSA-N 0 1 367.371 4.732 40 30 FJEBMN CCOc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(Cl)cc1OC ZINC000409108384 570727118 /nfs/dbraw/zinc/72/71/18/570727118.db2.gz XDKUMLRMXAJJRY-GZIVZEMBSA-N 0 1 373.762 4.607 40 30 FJEBMN Fc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012377183 570740464 /nfs/dbraw/zinc/74/04/64/570740464.db2.gz XNQSWLMNTBLBQH-ONUIUJJFSA-N 0 1 371.459 4.547 40 30 FJEBMN Cc1cccc(C(=O)Oc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)c1 ZINC000059417080 571090400 /nfs/dbraw/zinc/09/04/00/571090400.db2.gz FKNHDPFOQWFASP-OEAKJJBVSA-N 0 1 370.412 4.537 40 30 FJEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(C(C)(C)C)cc3)SC2=N)s1 ZINC000033694571 571310620 /nfs/dbraw/zinc/31/06/20/571310620.db2.gz LCFVPKBXYBSPDZ-BRMOQPHUSA-N 0 1 371.531 4.816 40 30 FJEBMN Cc1cc2c(cc1C=[NH+]Nc1ccc(C(=O)[O-])cc1)[C@H](C)CC(C)(C)N2C ZINC000208211026 132268763 /nfs/dbraw/zinc/26/87/63/132268763.db2.gz UZNJFZIFHYHFAG-KSJDGYIASA-N 0 1 365.477 4.861 40 30 FJEBMN C=C(C)N1CCN(c2ncnc3scc(-c4ccc(Cl)cc4)c32)CC1 ZINC000006614190 132371513 /nfs/dbraw/zinc/37/15/13/132371513.db2.gz SDHLPOLXCCJKPF-UHFFFAOYSA-N 0 1 370.909 4.667 40 30 FJEBMN Cc1ccc(C(=O)Oc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)cc1 ZINC000059417079 263418738 /nfs/dbraw/zinc/41/87/38/263418738.db2.gz ZJOCFJVYVAJSHL-OEAKJJBVSA-N 0 1 370.412 4.537 40 30 FJEBMN Cn1c2ccccc2nc1N=NCc1cccc(OCc2ccccc2)c1 ZINC000408645678 570614033 /nfs/dbraw/zinc/61/40/33/570614033.db2.gz AJSCFHAIQYNSPJ-HZHRSRAPSA-N 0 1 356.429 4.598 40 30 FJEBMN COc1ccc(-c2n[nH]c(=S)n2N=CC(Cl)=Cc2ccccc2)cc1 ZINC000008572586 570683307 /nfs/dbraw/zinc/68/33/07/570683307.db2.gz ZHBYKSVJOSXGLA-FZDVSRPBSA-N 0 1 370.865 4.730 40 30 FJEBMN O=[N+]([O-])c1cc(C=NNc2nc3ccccc3s2)c(Cl)cc1Cl ZINC000409217136 570741988 /nfs/dbraw/zinc/74/19/88/570741988.db2.gz SGJJFFXSVACDKX-IDUWFGFVSA-N 0 1 367.217 4.957 40 30 FJEBMN C#CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2s1 ZINC000006312110 570780726 /nfs/dbraw/zinc/78/07/26/570780726.db2.gz ODSPSTHCONCHAS-HYARGMPZSA-N 0 1 357.438 4.908 40 30 FJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1cccc(C)c1 ZINC000007343433 571298827 /nfs/dbraw/zinc/29/88/27/571298827.db2.gz NMWZAPVQRGBEIK-OEAKJJBVSA-N 0 1 357.461 4.735 40 30 FJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3n2C)c(C)n1-c1cccc(C)c1 ZINC000007343433 571298828 /nfs/dbraw/zinc/29/88/28/571298828.db2.gz NMWZAPVQRGBEIK-OEAKJJBVSA-N 0 1 357.461 4.735 40 30 FJEBMN Cc1ccc2[nH]c(=NN=Cc3ccc([N+](=O)[O-])o3)nc(-c3ccccc3)c2c1 ZINC000005007028 206186405 /nfs/dbraw/zinc/18/64/05/206186405.db2.gz HMJTZZLVDMCYCC-CIAFOILYSA-N 0 1 373.372 4.552 40 30 FJEBMN Cc1ccc(COc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)cc1 ZINC000005612295 263342538 /nfs/dbraw/zinc/34/25/38/263342538.db2.gz MBLRPODTELEVPQ-OEAKJJBVSA-N 0 1 356.429 4.896 40 30 FJEBMN CCc1ccc(-c2csc([N-][NH+]=Cc3ccc(N(C)C)cc3)n2)cc1 ZINC000004957143 523857060 /nfs/dbraw/zinc/85/70/60/523857060.db2.gz JHPPOVDPSCJRRS-FYJGNVAPSA-N 0 1 350.491 4.885 40 30 FJEBMN CN(C)c1ccc(C=[NH+][N-]c2nc(-c3ccc(Cl)cc3)cs2)cc1 ZINC000005319334 570623540 /nfs/dbraw/zinc/62/35/40/570623540.db2.gz BQNMEUQHRAAWDF-RGVLZGJSSA-N 0 1 356.882 4.976 40 30 FJEBMN C=CCn1c(C)c(C=NN=c2[nH]c3ccccc3n2CC)c2ccccc21 ZINC000408692898 570648923 /nfs/dbraw/zinc/64/89/23/570648923.db2.gz XYTWPJGJSODDDS-HZHRSRAPSA-N 0 1 357.461 4.951 40 30 FJEBMN N#Cc1ccc(-c2ccc(C=NNc3ccc(C(F)(F)F)cn3)o2)cc1 ZINC000409024858 570714344 /nfs/dbraw/zinc/71/43/44/570714344.db2.gz YGKGSRKBQYGVEF-MYKKPKGFSA-N 0 1 356.307 4.678 40 30 FJEBMN Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4cccnc4)nc3c2)c1O ZINC000035188659 571076047 /nfs/dbraw/zinc/07/60/47/571076047.db2.gz PDJOXQMCLLXNJJ-SSDVNMTOSA-N 0 1 374.356 4.563 40 30 FJEBMN CCOc1cc([N+](=O)[O-])cc(C=Nc2ccc3c4c(cccc42)CC3)c1O ZINC000254704693 571292004 /nfs/dbraw/zinc/29/20/04/571292004.db2.gz PGWXEYCOQRWYRG-UHFFFAOYSA-N 0 1 362.385 4.702 40 30 FJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccccc1C ZINC000007343432 571298764 /nfs/dbraw/zinc/29/87/64/571298764.db2.gz GDXRDHZWOAFIOY-OEAKJJBVSA-N 0 1 357.461 4.735 40 30 FJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3n2C)c(C)n1-c1ccccc1C ZINC000007343432 571298766 /nfs/dbraw/zinc/29/87/66/571298766.db2.gz GDXRDHZWOAFIOY-OEAKJJBVSA-N 0 1 357.461 4.735 40 30 FJEBMN Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccc(C)cc1 ZINC000007343434 571298804 /nfs/dbraw/zinc/29/88/04/571298804.db2.gz ZKYCVTGEQAGJPI-OEAKJJBVSA-N 0 1 357.461 4.735 40 30 FJEBMN Cc1cc(C=[NH+][N-]c2nc3ccccc3n2C)c(C)n1-c1ccc(C)cc1 ZINC000007343434 571298805 /nfs/dbraw/zinc/29/88/05/571298805.db2.gz ZKYCVTGEQAGJPI-OEAKJJBVSA-N 0 1 357.461 4.735 40 30 FJEBMN CC(C)Oc1ccc2ccccc2c1C=NNc1nc2ccccc2n1C ZINC000007343408 571298809 /nfs/dbraw/zinc/29/88/09/571298809.db2.gz VJZUWDZNPBZMJR-OEAKJJBVSA-N 0 1 358.445 4.960 40 30 FJEBMN COc1ccc2nc(NN=C(c3ccccc3)c3ccccn3)cc(C)c2c1 ZINC000005392980 204206620 /nfs/dbraw/zinc/20/66/20/204206620.db2.gz NAEJVBUMPICYKC-VYIQYICTSA-N 0 1 368.440 4.811 40 30 FJEBMN Cc1ccc2occ(C=NN=c3[nH]c4c(cccc4Cl)s3)c(=O)c2c1 ZINC000005618990 204218188 /nfs/dbraw/zinc/21/81/88/204218188.db2.gz CZBSDYOWBSYXJX-DNTJNYDQSA-N 0 1 369.833 4.811 40 30 FJEBMN CCN1c2ccc(C=[NH+]Nc3ccc(C(=O)[O-])cc3)cc2C(C)=CC1(C)C ZINC000208503480 132269121 /nfs/dbraw/zinc/26/91/21/132269121.db2.gz ZWMPQHQJRZCFQW-UCQKPKSFSA-N 0 1 363.461 4.853 40 30 FJEBMN CCN(Cc1ccccc1)c1ccc(C=[NH+]Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000004867251 521373887 /nfs/dbraw/zinc/37/38/87/521373887.db2.gz RUGOVBWJPHTCPM-LFVJCYFKSA-N 0 1 373.456 4.857 40 30 FJEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)c2ccccc12 ZINC000137514433 570631874 /nfs/dbraw/zinc/63/18/74/570631874.db2.gz VNYRBFVHPNTOEV-KCNVCSLJSA-N 0 1 366.467 4.723 40 30 FJEBMN O=C1C=CC(=NNc2ccccc2)C=C1C=[NH+][N-]c1ccc([N+](=O)[O-])cn1 ZINC000408749394 570689505 /nfs/dbraw/zinc/68/95/05/570689505.db2.gz GOEHTUUSJPCDBZ-IYZLPOSQSA-N 0 1 362.349 4.557 40 30 FJEBMN CCOc1cc(Cl)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC ZINC000409067157 570718488 /nfs/dbraw/zinc/71/84/88/570718488.db2.gz PIZVDHVDXMFSGG-GZIVZEMBSA-N 0 1 373.762 4.607 40 30 FJEBMN C#CCOc1ccc2ccccc2c1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409089913 570722039 /nfs/dbraw/zinc/72/20/39/570722039.db2.gz NNWKJPKUFQSVQU-DHRITJCHSA-N 0 1 369.346 4.712 40 30 FJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2cccs2)cc1 ZINC000017429175 570873168 /nfs/dbraw/zinc/87/31/68/570873168.db2.gz MFODKBFVLHOKCF-CPNJWEJPSA-N 0 1 356.472 4.608 40 30 FJEBMN CCCCCCCCCCCCO[P@](=O)([O-])OCC[N+](C)(C)C ZINC000043562168 571100527 /nfs/dbraw/zinc/10/05/27/571100527.db2.gz QBHFVMDLPTZDOI-UHFFFAOYSA-O 0 1 352.476 4.747 40 30 in-vitro FJEBMN COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)c2ccccc12 ZINC000108115040 571311061 /nfs/dbraw/zinc/31/10/61/571311061.db2.gz VNYRBFVHPNTOEV-ITJPOMAQSA-N 0 1 366.467 4.723 40 30 FJEBMN N#Cc1ccc(CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)cc1 ZINC000020195576 571328552 /nfs/dbraw/zinc/32/85/52/571328552.db2.gz GWBVAQUPWJRPQZ-UHFFFAOYSA-N 0 1 361.257 4.942 40 30 FJEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 ZINC000005444122 206193999 /nfs/dbraw/zinc/19/39/99/206193999.db2.gz WOCWNBLCPAYTAF-GOSISDBHSA-N 0 1 369.848 4.574 40 30 FJEBMN COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1Br ZINC000028617758 263390302 /nfs/dbraw/zinc/39/03/02/263390302.db2.gz QIMMDJIDQUQKOY-MFOYZWKCSA-N 0 1 362.252 4.513 40 30 FJEBMN N#Cc1cccc(CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c1 ZINC000020195586 526711821 /nfs/dbraw/zinc/71/18/21/526711821.db2.gz GQPOKVUPKXZWTP-UHFFFAOYSA-N 0 1 361.257 4.942 40 30 FJEBMN O=C(/C(=C\c1ccc(O)c(Cl)c1)C(=O)C(F)(F)F)c1cccs1 ZINC000408564168 570558199 /nfs/dbraw/zinc/55/81/99/570558199.db2.gz VHPDMEVIKKNJAA-RMKNXTFCSA-N 0 1 360.740 4.505 40 30 FJEBMN COc1ccc2ccccc2c1C=Nn1c(=S)[nH]nc1-c1ccccc1 ZINC000001300780 570642769 /nfs/dbraw/zinc/64/27/69/570642769.db2.gz WHIHWVAKTRTELU-BKUYFWCQSA-N 0 1 360.442 4.652 40 30 FJEBMN C#CCOc1ccc2ccccc2c1C=NNc1nc2ccccc2n1CC ZINC000408692674 570650180 /nfs/dbraw/zinc/65/01/80/570650180.db2.gz RYSPIWNXKJICIX-LFVJCYFKSA-N 0 1 368.440 4.667 40 30 FJEBMN Cc1ccsc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000012463228 570748198 /nfs/dbraw/zinc/74/81/98/570748198.db2.gz YEMTVMBSMHAQPT-JLPGSUDCSA-N 0 1 373.525 4.778 40 30 FJEBMN Cc1ccc(COc2cccc(CN=Nc3nc4ccccc4[nH]3)c2)cc1 ZINC000014134286 570844237 /nfs/dbraw/zinc/84/42/37/570844237.db2.gz FJQWWNAPJKRSPC-OEAKJJBVSA-N 0 1 356.429 4.896 40 30 FJEBMN CC(=NN=c1[nH]c2ccccc2[nH]1)c1ccc(OCc2ccccc2)cc1 ZINC000059417096 571090475 /nfs/dbraw/zinc/09/04/75/571090475.db2.gz OFUHBHVEHIIGRL-XYGWBWBKSA-N 0 1 356.429 4.978 40 30 FJEBMN CCc1nnc(C2=C(O)C(=Cc3cccc4ccccc34)SC2=N)s1 ZINC000033760080 571310625 /nfs/dbraw/zinc/31/06/25/571310625.db2.gz MXCLHNRWHGVXEB-IBLJXFIWSA-N 0 1 365.483 4.672 40 30 FJEBMN Cc1nn(-c2ccccc2)c(Cl)c1C=NNc1ccc2ccccc2n1 ZINC000020986120 571332036 /nfs/dbraw/zinc/33/20/36/571332036.db2.gz FEPXKWYTJUCNSS-LPYMAVHISA-N 0 1 361.836 4.828 40 30 FJEBMN COC(=O)c1ccc(CN=Nc2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000004919156 206185030 /nfs/dbraw/zinc/18/50/30/206185030.db2.gz AOYCPZURBYUACU-UFWORHAWSA-N 0 1 357.624 4.879 40 30 FJEBMN CC(=O)N1c2ccccc2N=C2CC(C)(C)CC(=O)C2[C@@H]1c1ccccc1 ZINC000021356092 211312529 /nfs/dbraw/zinc/31/25/29/211312529.db2.gz AXVAXTZHXKFHSN-QFIPXVFZSA-N 0 1 360.457 4.850 40 30 FJEBMN CCOc1cc([N+](=O)[O-])cc(/C=N\c2ccc3c4c(cccc42)CC3)c1O ZINC000016688242 211166096 /nfs/dbraw/zinc/16/60/96/211166096.db2.gz PGWXEYCOQRWYRG-UUYOSTAYSA-N 0 1 362.385 4.702 40 30 FJEBMN CCC=C1C(=O)C2=C(C(=O)C1OC(C)=O)[C@@]1(C)CC[C@H](C)[C@H](C)[C@@H]1CC2 ZINC000068601703 221316447 /nfs/dbraw/zinc/31/64/47/221316447.db2.gz KKESNQCARUKKLJ-GQXIFVTJSA-N 0 1 358.478 4.534 40 30 FJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2cccs2)cc1 ZINC000104094092 222349988 /nfs/dbraw/zinc/34/99/88/222349988.db2.gz MFODKBFVLHOKCF-UYRXBGFRSA-N 0 1 356.472 4.608 40 30 FJEBMN CCCCCCCCCCCCCCCC[N@H+]1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000085911856 519998228 /nfs/dbraw/zinc/99/82/28/519998228.db2.gz FDSLJAYOPNMZIY-WOJBJXKFSA-N 0 1 355.563 4.988 40 30 FJEBMN CCN1c2ccc(C=[NH+]Nc3ccc(C(=O)[O-])cc3)cc2[C@@H](C)CC1(C)C ZINC000223530864 521730473 /nfs/dbraw/zinc/73/04/73/521730473.db2.gz JHIXIDYKHIDRMT-DZIKBWIISA-N 0 1 365.477 4.943 40 30 FJEBMN N#Cc1ccccc1CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1 ZINC000020195566 526739117 /nfs/dbraw/zinc/73/91/17/526739117.db2.gz RPVREKIZQFYVEZ-UHFFFAOYSA-N 0 1 361.257 4.942 40 30 FJEBMN Cc1cc(C)c(O)c(/N=C/c2cc(Cl)cc(Br)c2O)c1 ZINC000001230408 570495712 /nfs/dbraw/zinc/49/57/12/570495712.db2.gz AHYSLWQXEXSGGG-CNHKJKLMSA-N 0 1 354.631 4.881 40 30 FJEBMN Cc1nn(-c2ccccc2)c(C)c1CN=Nc1cc(C)c2ccccc2n1 ZINC000096305918 570480545 /nfs/dbraw/zinc/48/05/45/570480545.db2.gz RISMAWBQSPDDIV-OEAKJJBVSA-N 0 1 355.445 4.792 40 30 FJEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(C(C)C)cc2)cc1 ZINC000001252165 570642599 /nfs/dbraw/zinc/64/25/99/570642599.db2.gz SFXNYYXIFLHPKC-NDENLUEZSA-N 0 1 352.463 4.622 40 30 FJEBMN CCn1c2ccccc2[nH]c1=NN=C(C)c1ccc(Br)cc1 ZINC000408692198 570649231 /nfs/dbraw/zinc/64/92/31/570649231.db2.gz GWZXNMQKLRIMFH-NDENLUEZSA-N 0 1 357.255 4.655 40 30 FJEBMN CCn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccccc2C#N)o1 ZINC000408692416 570649719 /nfs/dbraw/zinc/64/97/19/570649719.db2.gz MANHLCBGQMFYGS-OEAKJJBVSA-N 0 1 355.401 4.634 40 30 FJEBMN CCOc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(Cl)cc2)cc1 ZINC000254555647 571291909 /nfs/dbraw/zinc/29/19/09/571291909.db2.gz CJJXUEGDBWHUQU-UHFFFAOYSA-N 0 1 358.854 4.542 40 30 FJEBMN Cc1ccc(COc2cccc(CN=Nc3nc4ccccc4n3C)c2)cc1 ZINC000007343414 571298832 /nfs/dbraw/zinc/29/88/32/571298832.db2.gz PEGBULKMYMFMKA-BUVRLJJBSA-N 0 1 370.456 4.907 40 30 FJEBMN CCC(N=Nc1ccccc1[N+](=O)[O-])c1cc(Cl)cc(Cl)c1O ZINC000014196878 210143647 /nfs/dbraw/zinc/14/36/47/210143647.db2.gz CTVNSXDIUPQGIG-LDADJPATSA-N 0 1 354.193 4.833 40 30 FJEBMN S=c1[nH]nc(C2CCCCC2)n1N=Cc1cccc(Br)c1 ZINC000001475366 206149329 /nfs/dbraw/zinc/14/93/29/206149329.db2.gz LKQFXUSTJXHWFW-YVLHZVERSA-N 0 1 365.300 4.633 40 30 FJEBMN COc1ccc2nc(NN=C(c3ccccc3)c3ccccn3)cc(C)c2c1 ZINC000017127494 211180860 /nfs/dbraw/zinc/18/08/60/211180860.db2.gz NAEJVBUMPICYKC-SLEBQGDGSA-N 0 1 368.440 4.811 40 30 FJEBMN C[C@H]1CC(C)(C)N(C)c2ccc(C=[NH+]Nc3ccc(C(=O)[O-])cc3)cc21 ZINC000208207962 132268400 /nfs/dbraw/zinc/26/84/00/132268400.db2.gz VJUYOCPFAIUWKU-CRRPLPBISA-N 0 1 351.450 4.553 40 30 FJEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(C(C)C)cc3)SC2=N)s1 ZINC000137136061 570630652 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CC(=O)c1cccc(N=Cc2cc(Cl)cc(Br)c2O)c1 ZINC000006357098 207138586 /nfs/dbraw/zinc/13/85/86/207138586.db2.gz DEMPKKYRFLIZPD-QGMBQPNBSA-N 0 1 352.615 4.761 40 30 FJEBMN Cc1cc2c(cc1C=[NH+]Nc1ccc(C(=O)[O-])cc1)C(C)=CC(C)(C)N2C ZINC000208457710 132269180 /nfs/dbraw/zinc/26/91/80/132269180.db2.gz IWQKQXXRZGMGLD-QRVIBDJDSA-N 0 1 363.461 4.771 40 30 FJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C\c2ccccc2)cc1 ZINC000103824021 222344517 /nfs/dbraw/zinc/34/45/17/222344517.db2.gz WFDJKPVNICFGDL-QNGOZBTKSA-N 0 1 350.443 4.546 40 30 FJEBMN Oc1ccc(/N=C\c2ccc3c(c2)OCO3)cc1-c1nc2ccccc2o1 ZINC000005605058 263342209 /nfs/dbraw/zinc/34/22/09/263342209.db2.gz GYSFICACBLZNSS-JJFYIABZSA-N 0 1 358.353 4.680 40 30 FJEBMN COc1cc(C=[NH+][N-]c2nc3ccccc3o2)ccc1OCc1ccccc1 ZINC000005544007 521995404 /nfs/dbraw/zinc/99/54/04/521995404.db2.gz KBLYEANSGQKGOJ-OEAKJJBVSA-N 0 1 373.412 4.861 40 30 FJEBMN COc1cc(C=NNc2nc3ccccc3o2)ccc1OCc1ccccc1 ZINC000005544007 521995410 /nfs/dbraw/zinc/99/54/10/521995410.db2.gz KBLYEANSGQKGOJ-OEAKJJBVSA-N 0 1 373.412 4.861 40 30 FJEBMN O=C(Oc1cccc(C=NN=c2[nH]c3ccccc3s2)c1)c1ccccc1 ZINC000033395753 526445191 /nfs/dbraw/zinc/44/51/91/526445191.db2.gz VTDMHBLVQXZPDB-HMAPJEAMSA-N 0 1 373.437 4.962 40 30 FJEBMN O=C(Oc1cccc(C=[NH+][N-]c2nc3ccccc3s2)c1)c1ccccc1 ZINC000033395753 526445196 /nfs/dbraw/zinc/44/51/96/526445196.db2.gz VTDMHBLVQXZPDB-HMAPJEAMSA-N 0 1 373.437 4.962 40 30 FJEBMN O=C(CNCc1ccccc1)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000035312171 527587936 /nfs/dbraw/zinc/58/79/36/527587936.db2.gz DCRSHJAKFGBBSD-UHFFFAOYSA-N 0 1 357.866 4.841 40 30 FJEBMN COc1ccc2c(C)cc(=NN=C(c3ccccc3)c3ccccn3)[nH]c2c1 ZINC000005392981 570625981 /nfs/dbraw/zinc/62/59/81/570625981.db2.gz CISFVSGQDKSSRY-VYIQYICTSA-N 0 1 368.440 4.811 40 30 FJEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2ccccc2)c1C ZINC000408692095 570649215 /nfs/dbraw/zinc/64/92/15/570649215.db2.gz DGQBYXCXBMYAJI-HZHRSRAPSA-N 0 1 357.461 4.910 40 30 FJEBMN CCn1c2ccccc2nc1[N-][NH+]=Cc1cc(C)n(-c2ccccc2)c1C ZINC000408692095 570649218 /nfs/dbraw/zinc/64/92/18/570649218.db2.gz DGQBYXCXBMYAJI-HZHRSRAPSA-N 0 1 357.461 4.910 40 30 FJEBMN FC(F)(F)c1ccc([N-][NH+]=Cc2ccc(N3CCCCCC3)o2)nc1 ZINC000409105251 570726583 /nfs/dbraw/zinc/72/65/83/570726583.db2.gz KFNOEQMKKCNOPO-WSDLNYQXSA-N 0 1 352.360 4.520 40 30 FJEBMN FC(F)(F)c1ccc(NN=Cc2ccc(N3CCCCCC3)o2)nc1 ZINC000409105251 570726586 /nfs/dbraw/zinc/72/65/86/570726586.db2.gz KFNOEQMKKCNOPO-WSDLNYQXSA-N 0 1 352.360 4.520 40 30 FJEBMN CCCCCCCCCCCCCCCC[N@H+]1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000071788291 571084082 /nfs/dbraw/zinc/08/40/82/571084082.db2.gz FDSLJAYOPNMZIY-PMACEKPBSA-N 0 1 355.563 4.988 40 30 FJEBMN Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000007343351 571298760 /nfs/dbraw/zinc/29/87/60/571298760.db2.gz MSHVJUSRVQJBMS-CIAFOILYSA-N 0 1 350.809 4.933 40 30 FJEBMN CC(C)(C)[C@H]1CCc2c(C#N)c(NC(=O)c3ccc([N+](=O)[O-])o3)sc2C1 ZINC000020461303 571305075 /nfs/dbraw/zinc/30/50/75/571305075.db2.gz KHSMMJOHVJJMPH-JTQLQIEISA-N 0 1 373.434 4.524 40 30 FJEBMN COc1ccc2ccccc2c1C=C1SC(=N)C(c2nccs2)=C1O ZINC000138752890 571311128 /nfs/dbraw/zinc/31/11/28/571311128.db2.gz UYFILIWUTCYOOJ-KCNVCSLJSA-N 0 1 366.467 4.723 40 30 FJEBMN COc1ccccc1C=Nn1c(=S)[nH]nc1-c1ccc(C(C)(C)C)cc1 ZINC000012466605 207381134 /nfs/dbraw/zinc/38/11/34/207381134.db2.gz CISDPLLALZSHJW-BKUYFWCQSA-N 0 1 366.490 4.796 40 30 FJEBMN COc1cc(C=C2CCCC(C(=O)C(F)(F)F)C2=O)cc(Cl)c1O ZINC000408563857 570557464 /nfs/dbraw/zinc/55/74/64/570557464.db2.gz QXYQQALDZVDEBD-LFKWHJGZSA-N 0 1 362.731 4.565 40 30 FJEBMN CC(C)/N=C1\S/C(=C/c2cc(Cl)cc(Cl)c2O)C(=O)N1C(C)C ZINC000409216882 570741938 /nfs/dbraw/zinc/74/19/38/570741938.db2.gz PKLJRQOGUQTSHB-GEHGQZCVSA-N 0 1 373.305 4.788 40 30 FJEBMN Cc1ccccc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000013941022 570798143 /nfs/dbraw/zinc/79/81/43/570798143.db2.gz ODVWGMMOKQFGKL-ITYLOYPMSA-N 0 1 367.496 4.717 40 30 FJEBMN O=[N+]([O-])c1ccccc1C=NNc1nnc(-c2ccccc2)c2ccccc21 ZINC000006283240 571071321 /nfs/dbraw/zinc/07/13/21/571071321.db2.gz YTEYLGGNBSQTHD-HYARGMPZSA-N 0 1 369.384 4.651 40 30 FJEBMN Cc1ccc(-c2n[nH]c(=S)n2N=Cc2c(O)ccc3ccccc32)cc1 ZINC000037501406 208181329 /nfs/dbraw/zinc/18/13/29/208181329.db2.gz JRQYJPYPGWICEA-MTJSOVHGSA-N 0 1 360.442 4.657 40 30 FJEBMN Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2ccc(F)cc2)cc1 ZINC000095851159 209086832 /nfs/dbraw/zinc/08/68/32/209086832.db2.gz OMETVNRHDMJBAM-HYARGMPZSA-N 0 1 368.433 4.686 40 30 FJEBMN COc1ccc2ccc(OC)c(C=NNc3nc4ccccc4s3)c2c1 ZINC000409007889 570711688 /nfs/dbraw/zinc/71/16/88/570711688.db2.gz RIQGWHCOCXVFIO-MTJSOVHGSA-N 0 1 363.442 4.913 40 30 FJEBMN Fc1ccc(COc2ccc(CN=Nc3nc4ccccc4[nH]3)cc2)cc1 ZINC000059417089 571090413 /nfs/dbraw/zinc/09/04/13/571090413.db2.gz WXXNALDWCADTDT-YDZHTSKRSA-N 0 1 360.392 4.727 40 30 FJEBMN O=C(Oc1cccc(C=NN=c2[nH]c3ccccc3s2)c1)c1ccco1 ZINC000059502959 571091544 /nfs/dbraw/zinc/09/15/44/571091544.db2.gz WKZNPQDFCSBWTA-UDWIEESQSA-N 0 1 363.398 4.555 40 30 FJEBMN Cn1c2ccccc2nc1N=NCc1ccc(OCc2ccccc2)cc1 ZINC000007343320 571298726 /nfs/dbraw/zinc/29/87/26/571298726.db2.gz MSWHCOHKQPOADX-HZHRSRAPSA-N 0 1 356.429 4.598 40 30 FJEBMN CCc1nnc(C2=C(O)C(=Cc3ccc(C(C)(C)C)cc3)SC2=N)s1 ZINC000137728126 571311030 /nfs/dbraw/zinc/31/10/30/571311030.db2.gz LCFVPKBXYBSPDZ-HLXRQYPVSA-N 0 1 371.531 4.816 40 30 FJEBMN COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000012466444 207380573 /nfs/dbraw/zinc/38/05/73/207380573.db2.gz WASXKKCDZRXBRF-BKUYFWCQSA-N 0 1 366.490 4.796 40 30 FJEBMN COc1ccc(CC/N=C(/C)c2cc(Cl)cc(Cl)c2O)cc1OC ZINC000104215967 523913609 /nfs/dbraw/zinc/91/36/09/523913609.db2.gz IZQZXBBSBKAZHM-NHDPSOOVSA-N 0 1 368.260 4.768 40 30 FJEBMN Cc1ccc(-c2csc(N=NCc3ccc(N(C)C)cc3)n2)c(C)c1 ZINC000004957171 525781560 /nfs/dbraw/zinc/78/15/60/525781560.db2.gz OISVGGUHIZPULN-CIAFOILYSA-N 0 1 350.491 4.939 40 30 FJEBMN Cc1ccc(C)c(-c2csc(N=NCc3ccc(N(C)C)cc3)n2)c1 ZINC000004957155 526255974 /nfs/dbraw/zinc/25/59/74/526255974.db2.gz BUTCZIXRCMCFSD-CIAFOILYSA-N 0 1 350.491 4.939 40 30 FJEBMN FC(F)(F)c1ccc(C=Nn2c(=S)[nH]nc2C2CCCCC2)cc1 ZINC000002318319 570518992 /nfs/dbraw/zinc/51/89/92/570518992.db2.gz LABOTLKXMRLBCB-JMIUGGIZSA-N 0 1 354.401 4.889 40 30 FJEBMN CC(C)COc1ccc(C=C2SC(=N)C(c3nccs3)=C2O)cc1 ZINC000137495970 570631994 /nfs/dbraw/zinc/63/19/94/570631994.db2.gz YENKJFOXQKKQLW-SMHQWKPTSA-N 0 1 358.488 4.596 40 30 FJEBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Cc2ccncc2)cc1 ZINC000006792380 570654498 /nfs/dbraw/zinc/65/44/98/570654498.db2.gz XXIMPLMDXXTIJI-PCLIKHOPSA-N 0 1 368.440 4.623 40 30 FJEBMN CC(C)CN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC000005444137 570678462 /nfs/dbraw/zinc/67/84/62/570678462.db2.gz WOCWNBLCPAYTAF-SFHVURJKSA-N 0 1 369.848 4.574 40 30 FJEBMN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1F ZINC000408913448 570698765 /nfs/dbraw/zinc/69/87/65/570698765.db2.gz URVNYTGPYNSBMR-MTJSOVHGSA-N 0 1 352.369 4.587 40 30 FJEBMN Fc1ccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000033350161 571084876 /nfs/dbraw/zinc/08/48/76/571084876.db2.gz PHGXAPZNARQDQD-XHPQRKPJSA-N 0 1 373.475 4.567 40 30 FJEBMN Cc1n[nH]c(Sc2ccc(C=Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])n1 ZINC000006588358 571296845 /nfs/dbraw/zinc/29/68/45/571296845.db2.gz RRUQRHAMDMZHBS-GIJQJNRQSA-N 0 1 373.825 4.577 40 30 FJEBMN Cc1nc(Sc2ccc(C=Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])n[nH]1 ZINC000006588358 571296846 /nfs/dbraw/zinc/29/68/46/571296846.db2.gz RRUQRHAMDMZHBS-GIJQJNRQSA-N 0 1 373.825 4.577 40 30 FJEBMN Cc1ccc(COc2ccc(CN=Nc3nc4ccccc4n3C)cc2)cc1 ZINC000007343326 571298816 /nfs/dbraw/zinc/29/88/16/571298816.db2.gz YKIJHGZLKGJKHD-BUVRLJJBSA-N 0 1 370.456 4.907 40 30 FJEBMN Oc1ccccc1-c1nc2ccccc2c(N=NCc2ccc(F)cc2)n1 ZINC000004748592 219604333 /nfs/dbraw/zinc/60/43/33/219604333.db2.gz SPKWTRYIZRVXCG-YDZHTSKRSA-N 0 1 358.376 4.588 40 30 FJEBMN CCCn1c2ccccc2nc1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000006391629 207139369 /nfs/dbraw/zinc/13/93/69/207139369.db2.gz MLVJILPKGYLUOW-OEAKJJBVSA-N 0 1 373.460 4.705 40 30 FJEBMN Cc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000012465954 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FJEBMN