smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)OC2(CCCCC2)OC1=O ZINC000100802115 219107092 /nfs/dbraw/zinc/10/70/92/219107092.db2.gz LEODWYTXYBHQNR-UHFFFAOYSA-N 0 1 346.339 2.959 50 10 EFCAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=S)N(C)C1=O ZINC000033827052 202270496 /nfs/dbraw/zinc/27/04/96/202270496.db2.gz ADSZPGYXSLKNEG-WQLSENKSSA-N 0 1 331.422 2.717 50 10 EFCAMN COc1ccc(N2CCN(C(=O)[C@@H]3CCCCN3C)CC2(C)C)cc1 ZINC000077440939 203389192 /nfs/dbraw/zinc/38/91/92/203389192.db2.gz FVPYYGPWVKTTFY-SFHVURJKSA-N 0 1 345.487 2.607 50 10 EFCAMN O=C1NC(=S)N(c2ccccc2)C(=O)/C1=C\c1c[nH]c2ccccc12 ZINC000019637711 212053348 /nfs/dbraw/zinc/05/33/48/212053348.db2.gz YVDLYKKEBRHMCP-GDNBJRDFSA-N 0 1 347.399 2.999 50 10 EFCAMN COc1cc(C=O)cc(CN2CCN(c3ccccc3F)CC2)c1O ZINC000226762996 205153113 /nfs/dbraw/zinc/15/31/13/205153113.db2.gz NSOLJNBPMFCVCZ-UHFFFAOYSA-N 0 1 344.386 2.675 50 10 EFCAMN COc1cc(C=O)cc(C[NH+]2CCN(c3ccccc3F)CC2)c1[O-] ZINC000226762996 205153116 /nfs/dbraw/zinc/15/31/16/205153116.db2.gz NSOLJNBPMFCVCZ-UHFFFAOYSA-N 0 1 344.386 2.675 50 10 EFCAMN CC(C)(C)N1C(=O)NC(=O)/C(=C\c2ccc(N3CCCC3)cc2)C1=O ZINC000000440857 278340363 /nfs/dbraw/zinc/34/03/63/278340363.db2.gz ARLIIOSTAQGPLA-NTCAYCPXSA-N 0 1 341.411 2.547 50 10 EFCAMN Cc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(C)[nH]1 ZINC000000382156 280292283 /nfs/dbraw/zinc/29/22/83/280292283.db2.gz ZQVCYRZLDIMLIV-OQLLNIDSSA-N 0 1 339.420 2.771 50 10 EFCAMN CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)cc(Cl)c1O ZINC000000070003 471319570 /nfs/dbraw/zinc/31/95/70/471319570.db2.gz FWRVUCRXWVJELK-NSHDSACASA-N 0 1 345.182 2.890 50 10 EFCAMN Cc1ccccc1N1C(=O)/C(=C/c2ccccc2O)C(=O)NC1=S ZINC000000208908 471335697 /nfs/dbraw/zinc/33/56/97/471335697.db2.gz KIRUSUOBENBMAI-JLHYYAGUSA-N 0 1 338.388 2.532 50 10 EFCAMN O=C(NN1C(=O)/C(=C\c2ccccn2)SC1=S)c1cccs1 ZINC000001412513 471389272 /nfs/dbraw/zinc/38/92/72/471389272.db2.gz XNKDEYIOIYAOFW-DHZHZOJOSA-N 0 1 347.446 2.689 50 10 EFCAMN O=C(CSc1nc(-c2ccccc2)n[nH]1)c1ccc(O)c(O)c1 ZINC000004373918 471464275 /nfs/dbraw/zinc/46/42/75/471464275.db2.gz YYQOMJCMAXSBMP-UHFFFAOYSA-N 0 1 327.365 2.858 50 10 EFCAMN CCOc1cccc(N2C(=O)/C(=C\c3ccco3)C(=O)NC2=S)c1 ZINC000004471594 471465829 /nfs/dbraw/zinc/46/58/29/471465829.db2.gz MLDNPPVULZTXCG-UVTDQMKNSA-N 0 1 342.376 2.510 50 10 EFCAMN CC1CCN(C(=O)C2CCN(Cc3ccc(O)c(O)c3)CC2)CC1 ZINC000004700152 471472792 /nfs/dbraw/zinc/47/27/92/471472792.db2.gz QUGQUJZLSQVQDP-UHFFFAOYSA-N 0 1 332.444 2.568 50 10 EFCAMN CCN1CCc2c(sc3c2C(=O)N[C@@H](c2ccccc2O)N3)C1 ZINC000006891470 471576341 /nfs/dbraw/zinc/57/63/41/471576341.db2.gz RTVYKCVNOMTQRT-OAHLLOKOSA-N 0 1 329.425 2.686 50 10 EFCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\C=C\c1ccco1 ZINC000013546529 471832118 /nfs/dbraw/zinc/83/21/18/471832118.db2.gz FAAXUMXXHHPLQQ-NQDFZQDQSA-N 0 1 342.351 2.806 50 10 EFCAMN CCOc1cc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)ccc1O ZINC000016213935 471928532 /nfs/dbraw/zinc/92/85/32/471928532.db2.gz NIALPTMNYSJVOA-GDNBJRDFSA-N 0 1 338.363 2.561 50 10 EFCAMN COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000017730670 471963648 /nfs/dbraw/zinc/96/36/48/471963648.db2.gz RRLHRKUMLPTXEJ-NTEUORMPSA-N 0 1 325.324 2.526 50 10 EFCAMN COc1ccc(N2CCC([N@@H+]3C[C@@H](C(=O)[O-])[C@H](C4CC4)C3)CC2)cc1 ZINC000091365059 472760280 /nfs/dbraw/zinc/76/02/80/472760280.db2.gz LLMJBTDESYUGLO-RBUKOAKNSA-N 0 1 344.455 2.707 50 10 EFCAMN CCOc1ccc(N=Nc2c(=O)[nH]n3c2[nH]c2c(c3=O)CCC2)cc1 ZINC000103674845 219320131 /nfs/dbraw/zinc/32/01/31/219320131.db2.gz SNDRFQIDJSRMDV-FMQUCBEESA-N 0 1 339.355 2.619 50 10 EFCAMN Cc1ccc(CC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000072140008 216025688 /nfs/dbraw/zinc/02/56/88/216025688.db2.gz XBBYRHPGMIJZJW-UHFFFAOYSA-N 0 1 337.467 2.606 50 10 EFCAMN Oc1ccc(Cl)cc1CN1CCc2nnc([C@H]3CCCO3)n2CC1 ZINC000020776517 212169991 /nfs/dbraw/zinc/16/99/91/212169991.db2.gz FZCOLHGWVVTVIC-OAHLLOKOSA-N 0 1 348.834 2.547 50 10 EFCAMN [O-]c1ccc(Cl)cc1C[N@H+]1CCc2nnc([C@H]3CCCO3)n2CC1 ZINC000020776517 212169993 /nfs/dbraw/zinc/16/99/93/212169993.db2.gz FZCOLHGWVVTVIC-OAHLLOKOSA-N 0 1 348.834 2.547 50 10 EFCAMN [O-]c1ccc(Cl)cc1C[N@@H+]1CCc2nnc([C@H]3CCCO3)n2CC1 ZINC000020776517 212169997 /nfs/dbraw/zinc/16/99/97/212169997.db2.gz FZCOLHGWVVTVIC-OAHLLOKOSA-N 0 1 348.834 2.547 50 10 EFCAMN COc1ccc(N2CCN(C[C@H](O)COC3CCCCC3)CC2)cc1 ZINC000020682748 212161662 /nfs/dbraw/zinc/16/16/62/212161662.db2.gz OXOGLPWPIZHARF-SFHVURJKSA-N 0 1 348.487 2.527 50 10 EFCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccco1 ZINC000000432716 284865848 /nfs/dbraw/zinc/86/58/48/284865848.db2.gz OGXIMLCYHKUXSN-XYOKQWHBSA-N 0 1 332.768 2.764 50 10 EFCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccsc1 ZINC000005868391 296359222 /nfs/dbraw/zinc/35/92/22/296359222.db2.gz ZFEOMENYUCCBKQ-YFHOEESVSA-N 0 1 332.381 2.719 50 10 EFCAMN CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccccc2O)N3)C1 ZINC000006891465 276236527 /nfs/dbraw/zinc/23/65/27/276236527.db2.gz RTVYKCVNOMTQRT-HNNXBMFYSA-N 0 1 329.425 2.686 50 10 EFCAMN Cc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccc(F)cc2)C1=O ZINC000004600275 302076037 /nfs/dbraw/zinc/07/60/37/302076037.db2.gz KKOKVVMXPCASAW-GDNBJRDFSA-N 0 1 340.379 2.965 50 10 EFCAMN CC1=NC(=O)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCCC(C)C ZINC000000194877 471333526 /nfs/dbraw/zinc/33/35/26/471333526.db2.gz NNGQKJLBIOVBIJ-QGZVFWFLSA-N 0 1 345.443 2.970 50 10 EFCAMN CCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000000466423 471363035 /nfs/dbraw/zinc/36/30/35/471363035.db2.gz NXYJUQAFIYLINH-MRXNPFEDSA-N 0 1 331.416 2.724 50 10 EFCAMN Cc1ccsc1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000000478897 471365163 /nfs/dbraw/zinc/36/51/63/471365163.db2.gz JBYQAWSXDKKGNA-FMIVXFBMSA-N 0 1 328.418 2.888 50 10 EFCAMN O=C1NC(=O)N(C2CCCCCC2)C(=O)C1=CNCc1cccnc1 ZINC000001275085 471384276 /nfs/dbraw/zinc/38/42/76/471384276.db2.gz XQMKLBLSIYVMEB-NTCAYCPXSA-N 0 1 342.399 2.697 50 10 EFCAMN O=C1NN(c2ccccc2)C(=O)/C1=C\C=C\c1cccc([N+](=O)[O-])c1 ZINC000005683760 471516197 /nfs/dbraw/zinc/51/61/97/471516197.db2.gz KHNBUAMZCRRQDT-PFKGSKDKSA-N 0 1 335.319 2.612 50 10 EFCAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNc1ccccc1 ZINC000005899754 471525682 /nfs/dbraw/zinc/52/56/82/471525682.db2.gz PMNLIWHOELROSV-ZRDIBKRKSA-N 0 1 341.367 2.569 50 10 EFCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CC=CNc1ccccc1 ZINC000008644042 471697516 /nfs/dbraw/zinc/69/75/16/471697516.db2.gz OSRYKNIPVQQFFR-GLKBESIRSA-N 0 1 349.415 2.987 50 10 EFCAMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000015659322 471913254 /nfs/dbraw/zinc/91/32/54/471913254.db2.gz CMPOSTXJWTUOKQ-FLIBITNWSA-N 0 1 343.320 2.859 50 10 EFCAMN COc1ccc(N2CCN(C(=O)[C@H]3CCCCN3C)CC2(C)C)cc1 ZINC000077440941 472527784 /nfs/dbraw/zinc/52/77/84/472527784.db2.gz FVPYYGPWVKTTFY-GOSISDBHSA-N 0 1 345.487 2.607 50 10 EFCAMN COc1cccc(N2C(=O)/C(=C/c3cccs3)C(=O)NC2=S)c1 ZINC000000441032 1303492673 /nfs/dbraw/zinc/49/26/73/1303492673.db2.gz MJOPIIPTDWNJNA-UKTHLTGXSA-N 0 1 344.417 2.588 50 10 EFCAMN CCOc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000000450517 1303511546 /nfs/dbraw/zinc/51/15/46/1303511546.db2.gz JUOCBMSQMQBBLI-VBKFSLOCSA-N 0 1 342.395 2.880 50 10 EFCAMN O=C1NC(=O)N(C[C@@H]2CCCO2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000000453185 717032523 /nfs/dbraw/zinc/03/25/23/717032523.db2.gz IMJCKBGLICSZHH-QENILXLESA-N 0 1 339.351 2.649 50 10 EFCAMN O=C1NC(=O)N(C[C@H]2CCCO2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000000453183 717032587 /nfs/dbraw/zinc/03/25/87/717032587.db2.gz IMJCKBGLICSZHH-UGMNDJHYSA-N 0 1 339.351 2.649 50 10 EFCAMN CCCCN1C(=O)NC(=O)/C(=C/c2ccc(N(CC)CC)cc2)C1=O ZINC000004706827 210255343 /nfs/dbraw/zinc/25/53/43/210255343.db2.gz YMSGKZJECMCWKY-SSZFMOIBSA-N 0 1 343.427 2.795 50 10 EFCAMN CN1CCN(c2ccc(CNC(=S)Nc3ccccc3)cc2)CC1 ZINC000078578714 217079495 /nfs/dbraw/zinc/07/94/95/217079495.db2.gz PVTVJVFHXVDIGR-UHFFFAOYSA-N 0 1 340.496 2.925 50 10 EFCAMN O=C1NC(=O)N(CCC2=CCCCC2)C(=O)/C1=C\c1ccc(O)cc1 ZINC000000497595 296357238 /nfs/dbraw/zinc/35/72/38/296357238.db2.gz KBWJNEUWFZRCKE-VBKFSLOCSA-N 0 1 340.379 2.745 50 10 EFCAMN Cc1ccc(N2C(=O)/C(=C/c3ccc(O)cc3)C(=O)NC2=S)cc1 ZINC000000447583 292126618 /nfs/dbraw/zinc/12/66/18/292126618.db2.gz KMYNKKZGGWVHGJ-XNTDXEJSSA-N 0 1 338.388 2.532 50 10 EFCAMN CN1C(=O)NC(=O)C(=Cc2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O ZINC000000446975 277016299 /nfs/dbraw/zinc/01/62/99/277016299.db2.gz HMUVCJNWVNEJHR-DHZHZOJOSA-N 0 1 341.279 2.787 50 10 EFCAMN COc1ccc(N2C(=O)C(=Cc3cccn3C)C(=O)NC2=S)cc1 ZINC000001297715 277416964 /nfs/dbraw/zinc/41/69/64/277416964.db2.gz RQBAEMOPAPRGNU-UVTDQMKNSA-N 0 1 341.392 2.705 50 10 EFCAMN COc1ccc(O)c([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000187853 471332352 /nfs/dbraw/zinc/33/23/52/471332352.db2.gz AIUHVHYSEJBVRF-CRAIPNDOSA-N 0 1 338.363 2.570 50 10 EFCAMN CCOc1cc(/C=C2\C(=O)NN(c3ccc(C)cc3)C2=O)ccc1O ZINC000000208444 471335885 /nfs/dbraw/zinc/33/58/85/471335885.db2.gz QCMJWLLFYFWNSD-XNTDXEJSSA-N 0 1 338.363 2.561 50 10 EFCAMN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1 ZINC000000437883 471359629 /nfs/dbraw/zinc/35/96/29/471359629.db2.gz GXEMIDVEZOUXMK-UVTDQMKNSA-N 0 1 343.180 2.911 50 10 EFCAMN CN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O ZINC000000447250 471360779 /nfs/dbraw/zinc/36/07/79/471360779.db2.gz VFUPDCOOIRUUAB-XYOKQWHBSA-N 0 1 330.727 2.692 50 10 EFCAMN COc1ccc(N2C(=O)C(=Cc3cccn3C)C(=O)NC2=S)cc1 ZINC000001297714 471385449 /nfs/dbraw/zinc/38/54/49/471385449.db2.gz RQBAEMOPAPRGNU-GXDHUFHOSA-N 0 1 341.392 2.705 50 10 EFCAMN CCOc1c(/C=C2\C(=O)NN(c3ccccc3)C2=O)cccc1OC ZINC000006499553 471547658 /nfs/dbraw/zinc/54/76/58/471547658.db2.gz QHUHKMJJSSGQQF-NTCAYCPXSA-N 0 1 338.363 2.555 50 10 EFCAMN C[C@@H]1C[N@H+](Cc2c([O-])ccc3c4c(c(=O)oc32)CCCC4)C[C@H](C)O1 ZINC000016810125 471950991 /nfs/dbraw/zinc/95/09/91/471950991.db2.gz MYHOLLPXOSCRSS-BETUJISGSA-N 0 1 343.423 2.987 50 10 EFCAMN COc1ccccc1/C=C1/C(=O)NN(c2cccc(Cl)c2)C1=O ZINC000032109747 472415162 /nfs/dbraw/zinc/41/51/62/472415162.db2.gz PYISUPVLZTXYCG-ZROIWOOFSA-N 0 1 328.755 2.810 50 10 EFCAMN Cc1nnc([C@H](C)NC2CCN(c3ccc4c(c3)CCC4)CC2)[nH]1 ZINC000822275546 1265068780 /nfs/dbraw/zinc/06/87/80/1265068780.db2.gz OVSTUVSQCCZZLC-ZDUSSCGKSA-N 0 1 325.460 2.921 50 10 EFCAMN Nc1ccc(CC(=O)N[C@H]2CCCN(Cc3cccs3)C2)cc1 ZINC000827848699 1267504376 /nfs/dbraw/zinc/50/43/76/1267504376.db2.gz MQYJZHGGCLOXAY-INIZCTEOSA-N 0 1 329.469 2.654 50 10 EFCAMN C[NH+](C)Cc1cc(-c2nccn2-c2ccc3[nH]nnc3c2)ccc1[O-] ZINC000072156452 216046133 /nfs/dbraw/zinc/04/61/33/216046133.db2.gz IPUFCNVMQGVWIJ-UHFFFAOYSA-N 0 1 334.383 2.578 50 10 EFCAMN COc1ccc(O)c([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000187847 209473296 /nfs/dbraw/zinc/47/32/96/209473296.db2.gz AIUHVHYSEJBVRF-QAPCUYQASA-N 0 1 338.363 2.570 50 10 EFCAMN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccoc1 ZINC000005044059 296359516 /nfs/dbraw/zinc/35/95/16/296359516.db2.gz WAIXYBQCJMILSV-GHXNOFRVSA-N 0 1 332.768 2.764 50 10 EFCAMN Cc1cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)ccc1[N+](=O)[O-] ZINC000004853454 210300459 /nfs/dbraw/zinc/30/04/59/210300459.db2.gz FWEQFBGOWJIGRP-UHFFFAOYSA-N 0 1 341.279 2.753 50 10 EFCAMN COc1c(CNCc2ccc(N3CCSCC3)cc2)c(C)nn1C ZINC000058331348 135611684 /nfs/dbraw/zinc/61/16/84/135611684.db2.gz IFDNIOLYQHBJDJ-UHFFFAOYSA-N 0 1 346.500 2.580 50 10 EFCAMN CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)cc(Cl)c1O ZINC000000070007 471319998 /nfs/dbraw/zinc/31/99/98/471319998.db2.gz FWRVUCRXWVJELK-LLVKDONJSA-N 0 1 345.182 2.890 50 10 EFCAMN Cc1ccc(N2NC(=O)/C(=C\c3ccc(O)cc3)C2=O)cc1Cl ZINC000000306788 471345787 /nfs/dbraw/zinc/34/57/87/471345787.db2.gz CAGIHCCVYCFTJS-RIYZIHGNSA-N 0 1 328.755 2.815 50 10 EFCAMN CN1C(=O)NC(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O ZINC000000446998 471361769 /nfs/dbraw/zinc/36/17/69/471361769.db2.gz MWFSBCBVVJLBIB-XYOKQWHBSA-N 0 1 341.279 2.787 50 10 EFCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)/C1=C\c1cccc(F)c1 ZINC000000478885 471365703 /nfs/dbraw/zinc/36/57/03/471365703.db2.gz ASLAQJMAAYLSAV-ZROIWOOFSA-N 0 1 344.342 2.796 50 10 EFCAMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1 ZINC000001225765 471383220 /nfs/dbraw/zinc/38/32/20/471383220.db2.gz HAMUGHJHLPAWNS-NTCAYCPXSA-N 0 1 343.427 2.793 50 10 EFCAMN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000003140086 471433187 /nfs/dbraw/zinc/43/31/87/471433187.db2.gz RCLZDPJQKYDEOF-UHFFFAOYSA-N 0 1 341.279 2.753 50 10 EFCAMN CCCCN1C(=O)NC(=O)/C(=C/c2cn(CC)c3ccccc23)C1=O ZINC000005834593 471523182 /nfs/dbraw/zinc/52/31/82/471523182.db2.gz CRYBDENLHSNWOW-PTNGSMBKSA-N 0 1 339.395 2.923 50 10 EFCAMN Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)s1 ZINC000015276816 471896200 /nfs/dbraw/zinc/89/62/00/471896200.db2.gz DAMQNVUHIAZYIE-RIYZIHGNSA-N 0 1 344.367 2.858 50 10 EFCAMN COc1cc(/C=C2/C(=O)NN(c3ccc(Cl)cc3)C2=O)ccc1O ZINC000016195990 471928587 /nfs/dbraw/zinc/92/85/87/471928587.db2.gz PDLAMXLTMYCSCQ-JYRVWZFOSA-N 0 1 344.754 2.516 50 10 EFCAMN CCOc1cc(/C=C2\SC(=S)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000016671480 471947361 /nfs/dbraw/zinc/94/73/61/471947361.db2.gz AAJJWYGWGFDTDO-POHAHGRESA-N 0 1 340.382 2.530 50 10 EFCAMN COc1cccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)c1O ZINC000033281987 471981735 /nfs/dbraw/zinc/98/17/35/471981735.db2.gz XVVROJGKYJFUPK-JYRVWZFOSA-N 0 1 344.754 2.516 50 10 EFCAMN COc1cccc(O)c1CN1CCN(Cc2cccc(F)c2)CC1 ZINC000063855712 472821313 /nfs/dbraw/zinc/82/13/13/472821313.db2.gz VTDIKTTYEVITIG-UHFFFAOYSA-N 0 1 330.403 2.858 50 10 EFCAMN COC(=O)c1ccc(CN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000055291994 214302608 /nfs/dbraw/zinc/30/26/08/214302608.db2.gz BDVAFQLWUCVHJU-UHFFFAOYSA-N 0 1 340.423 2.804 50 10 EFCAMN COc1ccc(CN2CCN(Cc3cc(OC)ccc3O)CC2)cc1 ZINC000019555361 202012032 /nfs/dbraw/zinc/01/20/32/202012032.db2.gz YALPSHFUPVOSCF-UHFFFAOYSA-N 0 1 342.439 2.727 50 10 EFCAMN CC(=O)N1CCN(Cc2cc(-c3ccc(F)cc3)ccc2O)CC1 ZINC000023128858 202099733 /nfs/dbraw/zinc/09/97/33/202099733.db2.gz COCMXCCWDGWCGQ-UHFFFAOYSA-N 0 1 328.387 2.862 50 10 EFCAMN CCOC(=O)C1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000023281764 202101702 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Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)c([N+](=O)[O-])c1 ZINC000002937238 471429233 /nfs/dbraw/zinc/42/92/33/471429233.db2.gz DCYYZCLKBIXWOW-UHFFFAOYSA-N 0 1 341.279 2.753 50 10 EFCAMN CCCCOC(=O)C1C(C)=NC(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000004042852 471458926 /nfs/dbraw/zinc/45/89/26/471458926.db2.gz BKKZGGQQCKKDSV-INIZCTEOSA-N 0 1 331.416 2.724 50 10 EFCAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cccc(N3CCCC3)c2)c1 ZINC000004980331 471482115 /nfs/dbraw/zinc/48/21/15/471482115.db2.gz YTDXTRRVYUOHMU-UHFFFAOYSA-N 0 1 347.396 2.996 50 10 EFCAMN CCOc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000005332442 471500208 /nfs/dbraw/zinc/50/02/08/471500208.db2.gz WECLYCXSJDFORP-UHFFFAOYSA-N 0 1 335.410 2.891 50 10 EFCAMN COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O ZINC000005732362 471518348 /nfs/dbraw/zinc/51/83/48/471518348.db2.gz LUJAXSNNYBCFEE-UHFFFAOYSA-N 0 1 330.292 2.594 50 10 endogenous,in-man EFCAMN CCOc1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1OC ZINC000016667344 471947458 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O=C1NC(=O)N(CCc2ccc(F)cc2)C(=O)C1=Cc1ccco1 ZINC000002282584 284855665 /nfs/dbraw/zinc/85/56/65/284855665.db2.gz RVOZFJAPMHWAMU-GXDHUFHOSA-N 0 1 328.299 2.964 50 10 EFCAMN COc1ccc(N2CCN(Cc3ccc(NC(C)=O)cc3)CC2)cc1 ZINC000055543799 132196212 /nfs/dbraw/zinc/19/62/12/132196212.db2.gz HYORXANMYBYMDO-UHFFFAOYSA-N 0 1 339.439 2.976 50 10 EFCAMN COc1cccc(O)c1[C@H]1c2[nH]cnc2CCN1CCCSC ZINC000067490318 278018421 /nfs/dbraw/zinc/01/84/21/278018421.db2.gz YYVCJFXATWLWMQ-KRWDZBQOSA-N 0 1 333.457 2.825 50 10 EFCAMN Cc1ccc(/C=C2/C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)o1 ZINC000000502342 471366096 /nfs/dbraw/zinc/36/60/96/471366096.db2.gz FCXZLWGRWONKFT-PTNGSMBKSA-N 0 1 328.368 2.940 50 10 EFCAMN CCN(CC)c1ccc([C@@H]2NC(=N)Nc3nc4ccccc4n32)cc1 ZINC000001408196 471389981 /nfs/dbraw/zinc/38/99/81/471389981.db2.gz SBVDDFOGEUQPRR-QGZVFWFLSA-N 0 1 334.427 2.979 50 10 EFCAMN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cccc(Br)c1 ZINC000013943910 471845927 /nfs/dbraw/zinc/84/59/27/471845927.db2.gz QXPLONXNECTSQK-GXDHUFHOSA-N 0 1 343.180 2.911 50 10 EFCAMN COc1ccc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1 ZINC000016667594 471947286 /nfs/dbraw/zinc/94/72/86/471947286.db2.gz HJNHBTUPGKWFQR-DHDCSXOGSA-N 0 1 328.755 2.810 50 10 EFCAMN Cc1nnc([C@@H](C)NC2CCN(c3ccc4c(c3)CCC4)CC2)[nH]1 ZINC000822275545 1265069764 /nfs/dbraw/zinc/06/97/64/1265069764.db2.gz OVSTUVSQCCZZLC-CYBMUJFWSA-N 0 1 325.460 2.921 50 10 EFCAMN CN1C(=O)NC(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)C1=O ZINC000005061512 717892870 /nfs/dbraw/zinc/89/28/70/717892870.db2.gz GGSPVYFMLPFWTL-WQLSENKSSA-N 0 1 330.727 2.692 50 10 EFCAMN CCN(CC)c1ccc([C@H]2NC(=N)Nc3nc4ccccc4n32)cc1 ZINC000001408195 209742149 /nfs/dbraw/zinc/74/21/49/209742149.db2.gz SBVDDFOGEUQPRR-KRWDZBQOSA-N 0 1 334.427 2.979 50 10 EFCAMN CC1=NC(=O)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC(C)C ZINC000000044565 209386435 /nfs/dbraw/zinc/38/64/35/209386435.db2.gz CYKQDEKFEZYLIY-MRXNPFEDSA-N 0 1 331.416 2.580 50 10 EFCAMN O=c1oc2c(ccc([O-])c2C[NH+]2CCOCC2)cc1-c1ccccc1 ZINC000020605478 212152997 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CN(C)c1ccc(/C=C2\C(=O)NN(c3ccc(Cl)cc3)C2=O)cc1 ZINC000003026687 276881428 /nfs/dbraw/zinc/88/14/28/276881428.db2.gz JPQVIECVGZCZEK-LFIBNONCSA-N 0 1 341.798 2.867 50 10 EFCAMN Cc1ccccc1N1C(=O)/C(=C\c2ccc(F)cc2)C(=O)NC1=S ZINC000004833733 302103639 /nfs/dbraw/zinc/10/36/39/302103639.db2.gz QBGWQRJEBIHCTI-UVTDQMKNSA-N 0 1 340.379 2.965 50 10 EFCAMN O=c1[nH]n2c([nH]c3c(c2=O)CCC3)c1N=Nc1cccc(Cl)c1 ZINC000096318744 473374794 /nfs/dbraw/zinc/37/47/94/473374794.db2.gz QXEIKYKOOSHBSW-VHEBQXMUSA-N 0 1 329.747 2.873 50 10 EFCAMN C=C1N=C(SC)N[C@H](c2ccc(N(C)C)cc2)C1C(=O)OCC ZINC000000758775 471374532 /nfs/dbraw/zinc/37/45/32/471374532.db2.gz BRMLGFHUJIEPJR-OAHLLOKOSA-N 0 1 333.457 2.953 50 10 EFCAMN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1Cl ZINC000002892113 471427878 /nfs/dbraw/zinc/42/78/78/471427878.db2.gz GYCWHBBYCARTAV-UHFFFAOYSA-N 0 1 330.727 2.658 50 10 EFCAMN CC(C)(C)c1cc(C=C2C(=O)NC(=O)NC2=O)cc(C(C)(C)C)c1O ZINC000003148912 471434733 /nfs/dbraw/zinc/43/47/33/471434733.db2.gz NKOUDWIMOKKMNQ-UHFFFAOYSA-N 0 1 344.411 2.737 50 10 EFCAMN CCN(CC)c1ccc(NS(=O)(=O)c2cccc3nonc32)cc1 ZINC000005392643 471503373 /nfs/dbraw/zinc/50/33/73/471503373.db2.gz YXSLYUGNTCNVHU-UHFFFAOYSA-N 0 1 346.412 2.870 50 10 EFCAMN O=C1NC(=O)N(C[C@H]2CCCO2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000017043987 471953434 /nfs/dbraw/zinc/95/34/34/471953434.db2.gz IMJCKBGLICSZHH-ZBQKXELDSA-N 0 1 339.351 2.649 50 10 EFCAMN CC(=O)c1cccc(NC=C2C(=O)OC3(CCCCC3)OC2=O)c1 ZINC000100802400 472529331 /nfs/dbraw/zinc/52/93/31/472529331.db2.gz KEWQCDZCLVWXQT-UHFFFAOYSA-N 0 1 329.352 2.945 50 10 EFCAMN COc1ccc(CN2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)cc1 ZINC000001295613 1306629351 /nfs/dbraw/zinc/62/93/51/1306629351.db2.gz ACSWDMVGOCPGIW-RIYZIHGNSA-N 0 1 326.308 2.791 50 10 EFCAMN CCOC(=O)[C@H]1CCC[N@H+](Cc2cc(-c3ncccn3)ccc2[O-])C1 ZINC000020819092 1314727012 /nfs/dbraw/zinc/72/70/12/1314727012.db2.gz AOLZHVMBPGHCSF-HNNXBMFYSA-N 0 1 341.411 2.624 50 10 EFCAMN CCOC(=O)[C@H]1CCC[N@@H+](Cc2cc(-c3ncccn3)ccc2[O-])C1 ZINC000020819092 1314727014 /nfs/dbraw/zinc/72/70/14/1314727014.db2.gz AOLZHVMBPGHCSF-HNNXBMFYSA-N 0 1 341.411 2.624 50 10 EFCAMN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)NC2=O)o1 ZINC000004704620 210252793 /nfs/dbraw/zinc/25/27/93/210252793.db2.gz WZRLSNKYDSDBNE-UHFFFAOYSA-N 0 1 341.279 2.753 50 10 EFCAMN Cc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1[N+](=O)[O-] ZINC000004704211 210252840 /nfs/dbraw/zinc/25/28/40/210252840.db2.gz OHPXEFMTINCSME-UHFFFAOYSA-N 0 1 341.279 2.753 50 10 EFCAMN CN(C)c1ccc(/C=C2/C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000000120235 282280242 /nfs/dbraw/zinc/28/02/42/282280242.db2.gz ISPSSQXYSNXBET-VBKFSLOCSA-N 0 1 341.411 2.547 50 10 EFCAMN Cc1c(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cccc1[N+](=O)[O-] ZINC000002978919 209949412 /nfs/dbraw/zinc/94/94/12/209949412.db2.gz LIGJHQIAALEEFD-UHFFFAOYSA-N 0 1 341.279 2.753 50 10 EFCAMN COc1ccc(N2CCN(Cc3ccc4nonc4c3)[C@@H](C)C2)cc1 ZINC000072149886 216037754 /nfs/dbraw/zinc/03/77/54/216037754.db2.gz SVDLAVPNMMZHEU-AWEZNQCLSA-N 0 1 338.411 2.942 50 10 EFCAMN CCOC(=O)C1CC[NH+](Cc2cc(-c3cncnc3)ccc2[O-])CC1 ZINC000014992436 211785832 /nfs/dbraw/zinc/78/58/32/211785832.db2.gz GQIVGBRFWFFELA-UHFFFAOYSA-N 0 1 341.411 2.624 50 10 EFCAMN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccccc1 ZINC000002900525 275024468 /nfs/dbraw/zinc/02/44/68/275024468.db2.gz GXEMIDVEZOUXMK-GXDHUFHOSA-N 0 1 343.180 2.911 50 10 EFCAMN COc1ccc(O)c([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)c1 ZINC000000187840 471332567 /nfs/dbraw/zinc/33/25/67/471332567.db2.gz AIUHVHYSEJBVRF-YJBOKZPZSA-N 0 1 338.363 2.570 50 10 EFCAMN CC1=NC(=O)N[C@@H](c2ccc(N(C)C)cc2)C1C(=O)OCCC(C)C ZINC000000194880 471333776 /nfs/dbraw/zinc/33/37/76/471333776.db2.gz NNGQKJLBIOVBIJ-KRWDZBQOSA-N 0 1 345.443 2.970 50 10 EFCAMN O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1ccc([N+](=O)[O-])o1 ZINC000000312858 471347387 /nfs/dbraw/zinc/34/73/87/471347387.db2.gz QJHNHZDMOWIDCL-XYOKQWHBSA-N 0 1 341.279 2.690 50 10 EFCAMN CN1C(=O)NC(=O)C(=Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O ZINC000000446843 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