smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCOc1c(Cl)cc(C=Nn2c(CC)n[nH]c2=S)cc1OCC ZINC000005903476 493945433 /nfs/dbraw/zinc/94/54/33/493945433.db2.gz KQQFLLJHZJGFTE-VCHYOVAHSA-N 0 1 364.858 3.449 40 30 FGEBMN C=CCN1C(=O)[C@@H](c2cccnc2)CC12CCN(Cc1ccoc1)CC2 ZINC000096069599 495001174 /nfs/dbraw/zinc/00/11/74/495001174.db2.gz ZGKMKOKSBYRHRW-LJQANCHMSA-N 0 1 351.450 3.211 40 30 FGEBMN CCc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408758879 499594921 /nfs/dbraw/zinc/59/49/21/499594921.db2.gz TWZUXECBARIYJT-CTPANLQCSA-N 0 1 365.458 3.324 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(F)cc3F)C(=O)NC2=S)cc1 ZINC000408756532 499594943 /nfs/dbraw/zinc/59/49/43/499594943.db2.gz SPWQAPMJUWODJJ-OGTYSZTOSA-N 0 1 373.384 3.040 40 30 FGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc2ncccc2c1 ZINC000408739607 499594624 /nfs/dbraw/zinc/59/46/24/499594624.db2.gz CYDAOVRYFGZPCX-LTNVFZTJSA-N 0 1 374.425 3.001 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(Cl)cc3)C(=O)NC2=S)cc1 ZINC000408763597 499594927 /nfs/dbraw/zinc/59/49/27/499594927.db2.gz TXAKGXPRUKSNEX-VYXQJKENSA-N 0 1 371.849 3.415 40 30 FGEBMN N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3ccncc3)n2)s1 ZINC000585293042 507586071 /nfs/dbraw/zinc/58/60/71/507586071.db2.gz CPTQPGGQJMLDCH-KRWDZBQOSA-N 0 1 362.462 3.307 40 30 FGEBMN COc1cccc(CN=Nc2cc(C)nc(-c3ccccc3O)n2)c1O ZINC000036653061 525776148 /nfs/dbraw/zinc/77/61/48/525776148.db2.gz NVWKNYCCCLJTGO-JAIQZWGSSA-N 0 1 350.378 3.318 40 30 FGEBMN CC(=O)NC1=NN(c2ccccc2)C(=O)C1N=Cc1cccc([N+](=O)[O-])c1 ZINC000102945856 206230781 /nfs/dbraw/zinc/23/07/81/206230781.db2.gz VRQJTSPXKNQOAN-YBFXNURJSA-N 0 1 365.349 3.195 40 30 FGEBMN COc1cc(C=NNc2ccc(C(F)(F)F)cn2)cc([N+](=O)[O-])c1O ZINC000044395744 494355294 /nfs/dbraw/zinc/35/52/94/494355294.db2.gz BPVCYQRXQMVNQQ-KPSZGOFPSA-N 0 1 356.260 3.169 40 30 FGEBMN N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1 ZINC000225872051 497078139 /nfs/dbraw/zinc/07/81/39/497078139.db2.gz WQGWZJVWFOQHJE-UHFFFAOYSA-N 0 1 371.488 3.312 40 30 FGEBMN Cc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O ZINC000408744308 499594935 /nfs/dbraw/zinc/59/49/35/499594935.db2.gz ZKLXPWLIPSYORF-ANKPHQHTSA-N 0 1 371.849 3.415 40 30 FGEBMN COc1cc(N2CCCC2)c(OC)cc1CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000409091231 570722248 /nfs/dbraw/zinc/72/22/48/570722248.db2.gz RVMMLUWAJWXQLU-RGVLZGJSSA-N 0 1 371.397 3.053 40 30 FGEBMN C=CCOc1ccccc1CN1CCC2(CC1)Nc1ccccc1C(=O)N2 ZINC000013566602 206303080 /nfs/dbraw/zinc/30/30/80/206303080.db2.gz PLKDTSYWGMZPIO-UHFFFAOYSA-N 0 1 363.461 3.399 40 30 FGEBMN C[C@H]1CC(=O)C2C(=Nc3ncnn3[C@H]2c2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000019959673 494465534 /nfs/dbraw/zinc/46/55/34/494465534.db2.gz SNZIKKHZUGVLBA-GLEZIHRCSA-N 0 1 359.773 3.108 40 30 FGEBMN O=C1c2ccc(-c3ccc(C=Nn4cnnc4)o3)cc2C(=O)[C@@H]2C=CCC=C12 ZINC000254415203 497348833 /nfs/dbraw/zinc/34/88/33/497348833.db2.gz SFJMNAXVASQKLI-HZPDHXFCSA-N 0 1 370.368 3.158 40 30 FGEBMN COc1cc(Br)c(O)c(C=NNc2nc3ccccc3[nH]2)c1 ZINC000408590609 499592441 /nfs/dbraw/zinc/59/24/41/499592441.db2.gz PWJXSIWZSDZOCJ-CAOOACKPSA-N 0 1 361.199 3.486 40 30 FGEBMN Cc1cccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1C ZINC000408742664 499594599 /nfs/dbraw/zinc/59/45/99/499594599.db2.gz XQKLQPWBCUNPEJ-PZUDMAOCSA-N 0 1 351.431 3.070 40 30 FGEBMN CCc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408743085 499594893 /nfs/dbraw/zinc/59/48/93/499594893.db2.gz ZDRNETOPHNVGJS-DDLUMYACSA-N 0 1 351.431 3.015 40 30 FGEBMN O=[N+]([O-])c1ccc(N=NCc2nc3ccc(Cl)cc3[nH]2)c([N+](=O)[O-])c1 ZINC000004880494 204171931 /nfs/dbraw/zinc/17/19/31/204171931.db2.gz RHAJDKVBOLQISQ-APSNUPSMSA-N 0 1 360.717 3.479 40 30 FGEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccccc2N2CCOCC2)c1O ZINC000003211756 132384891 /nfs/dbraw/zinc/38/48/91/132384891.db2.gz MQXFJRJPDTYUER-DEDYPNTBSA-N 0 1 371.393 3.286 40 30 FGEBMN N#Cc1cccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(F)cc4[nH]3)C2)c1 ZINC000096112218 495001844 /nfs/dbraw/zinc/00/18/44/495001844.db2.gz KWIPZUWFDZJCPH-APWZRJJASA-N 0 1 368.387 3.313 40 30 biogenic,in-vitro FGEBMN O=C1c2ccc(-c3ccc(C=Nn4cnnc4)o3)cc2C(=O)[C@H]2C=CCC=C12 ZINC000254415201 497348670 /nfs/dbraw/zinc/34/86/70/497348670.db2.gz SFJMNAXVASQKLI-HOTGVXAUSA-N 0 1 370.368 3.158 40 30 FGEBMN CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(N)=S)cc2)c1O ZINC000006242462 204241869 /nfs/dbraw/zinc/24/18/69/204241869.db2.gz UXKRXLSARZKTHP-GIJQJNRQSA-N 0 1 360.395 3.105 40 30 FGEBMN O=C(c1ccco1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(O)c1 ZINC000085409854 494122539 /nfs/dbraw/zinc/12/25/39/494122539.db2.gz BEMXFLZVLOJWJC-AWEZNQCLSA-N 0 1 368.370 3.225 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3cc(C)ccc3C)C(=O)NC2=S)cc1 ZINC000408766659 499594719 /nfs/dbraw/zinc/59/47/19/499594719.db2.gz WKKWNQSCBGVKFY-BTZNOAQDSA-N 0 1 365.458 3.378 40 30 FGEBMN O=C1c2ccccc2C(=O)C(NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)=C1Cl ZINC000104232729 206000314 /nfs/dbraw/zinc/00/03/14/206000314.db2.gz YTWAVIDYSNUFKZ-XJKSGUPXSA-N 0 1 358.869 3.370 40 30 FGEBMN CCc1n[nH]c(=S)n1N=Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000008183023 494074908 /nfs/dbraw/zinc/07/49/08/494074908.db2.gz CTMSVWRUPBCWCQ-AWNIVKPZSA-N 0 1 356.205 3.056 40 30 FGEBMN O=C(c1ccco1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(O)cc1 ZINC000085409856 494122570 /nfs/dbraw/zinc/12/25/70/494122570.db2.gz LRAUQJSPNPZOHG-CQSZACIVSA-N 0 1 368.370 3.225 40 30 FGEBMN CCCCCCCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000109768071 494917100 /nfs/dbraw/zinc/91/71/00/494917100.db2.gz TXEIKXCXKRTMEF-UHFFFAOYSA-N 0 1 374.437 3.184 40 30 FGEBMN COc1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)c(OC)c1 ZINC000250384729 497265254 /nfs/dbraw/zinc/26/52/54/497265254.db2.gz NSNSPKYGGGYVFT-MORSLUCNSA-N 0 1 354.450 3.390 40 30 FGEBMN Cc1nc2n(n1)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1C(=O)C[C@H](C)CC1=N2 ZINC000022608125 207813491 /nfs/dbraw/zinc/81/34/91/207813491.db2.gz BJCFJWMOTDPJDU-BCTVWOGZSA-N 0 1 373.800 3.416 40 30 FGEBMN C(=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1)c1ccsc1 ZINC000059514385 493907231 /nfs/dbraw/zinc/90/72/31/493907231.db2.gz NDWWENOPTNZSEO-CPNJWEJPSA-N 0 1 371.514 3.360 40 30 FGEBMN C=CCNC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1 ZINC000102683496 132235736 /nfs/dbraw/zinc/23/57/36/132235736.db2.gz UANKCHLKDFLWDX-JYJNAYRXSA-N 0 1 363.465 3.021 40 30 FGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)c1 ZINC000408739343 263494244 /nfs/dbraw/zinc/49/42/44/263494244.db2.gz BESBHUVKLWDZJE-BBJIBYMTSA-N 0 1 351.431 3.070 40 30 FGEBMN CCOc1cc(/C=N/O)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000409066617 499595734 /nfs/dbraw/zinc/59/57/34/499595734.db2.gz BCCMCTCZXNOODX-LICLKQGHSA-N 0 1 355.799 3.315 40 30 FGEBMN Cc1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cc1 ZINC000096112289 495001885 /nfs/dbraw/zinc/00/18/85/495001885.db2.gz DGCZCGAILSKXPA-XLIONFOSSA-N 0 1 364.424 3.482 40 30 biogenic,in-vitro FGEBMN CCOC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409084290 570720095 /nfs/dbraw/zinc/72/00/95/570720095.db2.gz AYPIJYWXGYLGDJ-LSFURLLWSA-N 0 1 367.327 3.488 40 30 FGEBMN COc1cc(/C=N\O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000100250237 209212470 /nfs/dbraw/zinc/21/24/70/209212470.db2.gz DOTXQIYVLDEJDS-MFOYZWKCSA-N 0 1 355.799 3.233 40 30 FGEBMN CN1CCN(CC#C[C@@]2(C)CC[C@H]3[C@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000022456041 494523393 /nfs/dbraw/zinc/52/33/93/494523393.db2.gz SVAGWPUEXZOYPV-WPYKKVEZSA-N 0 1 368.521 3.335 40 30 FGEBMN N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccccc4)C[C@H]3F)[nH]c2c1 ZINC000096112280 495001785 /nfs/dbraw/zinc/00/17/85/495001785.db2.gz UPBJQGTVIHBEDU-APWZRJJASA-N 0 1 350.397 3.174 40 30 biogenic,in-vitro FGEBMN CCCC(NC)=C1C(=O)C[C@H](C[C@@H](C)SCC)C(C(=O)OCC)=C1O ZINC000104423955 495283817 /nfs/dbraw/zinc/28/38/17/495283817.db2.gz GDYKIPWWXDATPK-POYNUWCTSA-N 0 1 369.527 3.129 40 30 FGEBMN COCc1cc(C)nc(N=NCc2cc([N+](=O)[O-])ccc2Cl)c1C#N ZINC000005587400 493936180 /nfs/dbraw/zinc/93/61/80/493936180.db2.gz MOQGNBONBGZUEY-UWVJOHFNSA-N 0 1 359.773 3.416 40 30 FGEBMN Cc1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408743062 499594759 /nfs/dbraw/zinc/59/47/59/499594759.db2.gz YYWSLTRHGZHGDC-PZUDMAOCSA-N 0 1 351.431 3.070 40 30 FGEBMN COc1cc(N2CCCCC2)ccc1C=[NH+][N-]c1ccc([N+](=O)[O-])cn1 ZINC000409240639 570743676 /nfs/dbraw/zinc/74/36/76/570743676.db2.gz USHUXBBATPBINI-UDWIEESQSA-N 0 1 355.398 3.435 40 30 FGEBMN C#C[C@H]1C[N@@H+]2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000008300622 291064924 /nfs/dbraw/zinc/06/49/24/291064924.db2.gz ZDPCONWDOMFXNL-HEHGZKQESA-N 0 1 351.372 3.171 40 30 biogenic,in-vitro FGEBMN N#Cc1ccc(Nc2cccc(C3CCN(Cc4cn[nH]c4)CC3)n2)cn1 ZINC000585293699 507587491 /nfs/dbraw/zinc/58/74/91/507587491.db2.gz KGOCEZGXOOCBRR-UHFFFAOYSA-N 0 1 359.437 3.195 40 30 FGEBMN Cc1ccnc(NS(=O)(=O)c2ccc(/N=C\c3ccccc3O)cc2)n1 ZINC000104306482 525695784 /nfs/dbraw/zinc/69/57/84/525695784.db2.gz YAPHCRLOBQDWOD-NDENLUEZSA-N 0 1 368.418 3.042 40 30 FGEBMN C=CCOc1ccccc1/C=C1/C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408872699 570694395 /nfs/dbraw/zinc/69/43/95/570694395.db2.gz OJKFMGCARNGJRQ-SSZFMOIBSA-N 0 1 364.426 3.083 40 30 FGEBMN CCOc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OCC(N)=O ZINC000409214637 570741407 /nfs/dbraw/zinc/74/14/07/570741407.db2.gz YVTZUIKYBXWOBD-JMIUGGIZSA-N 0 1 370.434 3.005 40 30 FGEBMN CCOc1cc(C=[NH+][N-]c2nc3ccccc3s2)ccc1OCC(N)=O ZINC000409214637 570741409 /nfs/dbraw/zinc/74/14/09/570741409.db2.gz YVTZUIKYBXWOBD-JMIUGGIZSA-N 0 1 370.434 3.005 40 30 FGEBMN CN(C)c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br ZINC000033690115 208098267 /nfs/dbraw/zinc/09/82/67/208098267.db2.gz NNMXNVMTJAHVIS-IUXPMGMMSA-N 0 1 364.203 3.264 40 30 FGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc2cnccc21 ZINC000408739828 499594524 /nfs/dbraw/zinc/59/45/24/499594524.db2.gz FYXQGBMPKJLULJ-LTNVFZTJSA-N 0 1 374.425 3.001 40 30 FGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1 ZINC000408761045 499594813 /nfs/dbraw/zinc/59/48/13/499594813.db2.gz GVUHNCIMRNJOOQ-VBNMEBLOSA-N 0 1 351.431 3.070 40 30 FGEBMN C=C1N=C(SCC#N)N[C@@H](c2ccccc2OCC)C1C(=O)OCC ZINC000408994347 499595426 /nfs/dbraw/zinc/59/54/26/499595426.db2.gz YRAPZSGEFTZBBX-INIZCTEOSA-N 0 1 359.451 3.179 40 30 FGEBMN CC(C)c1ccc2c(c1)C(=N[N-]c1cccc[nH+]1)C(=O)N2C1CSC1 ZINC000223729532 519840525 /nfs/dbraw/zinc/84/05/25/519840525.db2.gz LALVBOBLAISWGQ-PYCFMQQDSA-N 0 1 352.463 3.483 40 30 FGEBMN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000008300029 494082032 /nfs/dbraw/zinc/08/20/32/494082032.db2.gz MAIDFKDJBNNWMC-ZYSHUDEJSA-N 0 1 356.491 3.015 40 30 biogenic,in-vitro FGEBMN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc2ccccc2c1 ZINC000008300029 494082036 /nfs/dbraw/zinc/08/20/36/494082036.db2.gz MAIDFKDJBNNWMC-ZYSHUDEJSA-N 0 1 356.491 3.015 40 30 biogenic,in-vitro FGEBMN Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)n1 ZINC000015778047 494368018 /nfs/dbraw/zinc/36/80/18/494368018.db2.gz YAPHCRLOBQDWOD-UDWIEESQSA-N 0 1 368.418 3.042 40 30 FGEBMN N#CC(C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016398782 494389056 /nfs/dbraw/zinc/38/90/56/494389056.db2.gz QGQQQDJVQOPKRD-CQSZACIVSA-N 0 1 358.188 3.459 40 30 FGEBMN O=C(COc1ccc(Br)cc1/C=N\O)Nc1ccc(F)cc1 ZINC000105719314 495389185 /nfs/dbraw/zinc/38/91/85/495389185.db2.gz YPDMOSMMDUNXMD-LSCVHKIXSA-N 0 1 367.174 3.414 40 30 FGEBMN O=C1c2ccc(-c3ccc(C=Nn4cnnc4)o3)cc2C(=O)[C@H]2C=CCC=C12 ZINC000254415199 497348807 /nfs/dbraw/zinc/34/88/07/497348807.db2.gz SFJMNAXVASQKLI-CVEARBPZSA-N 0 1 370.368 3.158 40 30 FGEBMN C#CCOc1ccc([N+](=O)[O-])cc1C=NNc1nc2ccccc2n1CC ZINC000408692887 499593909 /nfs/dbraw/zinc/59/39/09/499593909.db2.gz XPUFAHSVWPRUMY-DEDYPNTBSA-N 0 1 363.377 3.422 40 30 FGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1C ZINC000408739542 499594562 /nfs/dbraw/zinc/59/45/62/499594562.db2.gz CNZULUQBYHPUQP-MBTVCVBTSA-N 0 1 351.431 3.070 40 30 FGEBMN CCOc1cc(C=NNc2nc3ccccc3n2C)cc([N+](=O)[O-])c1O ZINC000007343341 494016882 /nfs/dbraw/zinc/01/68/82/494016882.db2.gz CSEMWBHMLDVGTB-VCHYOVAHSA-N 0 1 355.354 3.032 40 30 FGEBMN C=CCc1ccccc1OC[C@H](S)CN1CCN(c2ccccn2)CC1 ZINC000005818408 493943255 /nfs/dbraw/zinc/94/32/55/493943255.db2.gz SIOUIHMXIMHZLU-LJQANCHMSA-N 0 1 369.534 3.310 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)c(C)c3)C(=O)NC2=S)cc1 ZINC000408759617 499594940 /nfs/dbraw/zinc/59/49/40/499594940.db2.gz IAOPYZZWODNDRU-QREGZJMFSA-N 0 1 365.458 3.378 40 30 FGEBMN C=CCc1cccc(C[N@@H+]2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)c1O ZINC000012122218 210139126 /nfs/dbraw/zinc/13/91/26/210139126.db2.gz CUDHYDAACPJQJM-UHFFFAOYSA-N 0 1 374.444 3.237 40 30 FGEBMN C=CCc1cccc(C[N@H+]2CCc3nc(-c4cccnc4)[n-]c(=O)c3C2)c1O ZINC000012122218 210139130 /nfs/dbraw/zinc/13/91/30/210139130.db2.gz CUDHYDAACPJQJM-UHFFFAOYSA-N 0 1 374.444 3.237 40 30 FGEBMN N#CC(C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016400669 211160892 /nfs/dbraw/zinc/16/08/92/211160892.db2.gz ZOVHJCXEXDIBDF-CQSZACIVSA-N 0 1 358.188 3.459 40 30 FGEBMN CCn1c2ccccc2nc1N=NCc1ccc(OCC(=O)OC)cc1 ZINC000408692597 499593886 /nfs/dbraw/zinc/59/38/86/499593886.db2.gz QGFLUHIISDWFKA-UDWIEESQSA-N 0 1 352.394 3.054 40 30 FGEBMN Cc1ccc(NC=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000408740656 499594608 /nfs/dbraw/zinc/59/46/08/499594608.db2.gz HWFBSRDJEBJGKJ-IXJMWADBSA-N 0 1 371.849 3.415 40 30 FGEBMN C=CCOc1cccc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408933924 570701204 /nfs/dbraw/zinc/70/12/04/570701204.db2.gz CEMMYWSOCLFPMP-GHRIWEEISA-N 0 1 364.426 3.083 40 30 FGEBMN N#Cc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1 ZINC000409343266 571319542 /nfs/dbraw/zinc/31/95/42/571319542.db2.gz DGZQCYJBWJEEPF-MDWZMJQESA-N 0 1 371.468 3.166 40 30 FGEBMN COc1ccc(/C=N\N=C2\SC(C)C(=O)N2Cc2ccco2)c(OC)c1 ZINC000009189573 263360069 /nfs/dbraw/zinc/36/00/69/263360069.db2.gz CZYKRHNTVYQSHZ-SMJZRYTCSA-N 0 1 373.434 3.151 40 30 FGEBMN N#Cc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccncc2)n[nH]1 ZINC000008512721 494095280 /nfs/dbraw/zinc/09/52/80/494095280.db2.gz OMHYCIVULCPTSJ-UHFFFAOYSA-N 0 1 370.825 3.123 40 30 FGEBMN Clc1ccccc1Cn1cc(CN=Nc2nn[nH]n2)c2ccccc21 ZINC000005394980 493928776 /nfs/dbraw/zinc/92/87/76/493928776.db2.gz QWMSVTNCBGTRAO-DJKKODMXSA-N 0 1 351.801 3.302 40 30 FGEBMN 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263382535 /nfs/dbraw/zinc/38/25/35/263382535.db2.gz YBXMLYVSEUWETM-UDWIEESQSA-N 0 1 365.418 3.401 40 30 FGEBMN Cc1nc2n(n1)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1C(=O)C[C@@H](C)CC1=N2 ZINC000022608123 494528504 /nfs/dbraw/zinc/52/85/04/494528504.db2.gz BJCFJWMOTDPJDU-PWJLMRLQSA-N 0 1 373.800 3.416 40 30 FGEBMN CCOC(=O)COc1ccc(CN=Nc2nc3ccccc3n2CC)cc1 ZINC000408692020 499593779 /nfs/dbraw/zinc/59/37/79/499593779.db2.gz BLIKSPNDKHHXQK-FYJGNVAPSA-N 0 1 366.421 3.444 40 30 FGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1ccc2ncccc2c1 ZINC000408739606 499594619 /nfs/dbraw/zinc/59/46/19/499594619.db2.gz CYDAOVRYFGZPCX-BFTVFPACSA-N 0 1 374.425 3.001 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(C)c3)C(=O)NC2=S)cc1 ZINC000408756939 499594869 /nfs/dbraw/zinc/59/48/69/499594869.db2.gz UUDDMAKDXWZMQQ-MBTVCVBTSA-N 0 1 351.431 3.070 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccccc3Cl)C(=O)NC2=S)cc1 ZINC000408758646 499594889 /nfs/dbraw/zinc/59/48/89/499594889.db2.gz OLVMWOIENRWQCQ-NPNVKNKFSA-N 0 1 371.849 3.415 40 30 FGEBMN CN1CCN(CC#C[C@@]2(C)CC[C@@H]3[C@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000019370346 206327374 /nfs/dbraw/zinc/32/73/74/206327374.db2.gz SVAGWPUEXZOYPV-LSWJPFSZSA-N 0 1 368.521 3.335 40 30 FGEBMN Cc1ccc(C)c(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c1 ZINC000408743060 263495267 /nfs/dbraw/zinc/49/52/67/263495267.db2.gz YYWSLTRHGZHGDC-BBJIBYMTSA-N 0 1 351.431 3.070 40 30 FGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc(Cl)c1 ZINC000408740685 499594606 /nfs/dbraw/zinc/59/46/06/499594606.db2.gz LTCGSDGLQODXCO-FVOVHSBVSA-N 0 1 357.822 3.106 40 30 FGEBMN CC1=NN(c2ccccc2)C(=O)C1=NC1C(=O)N(c2ccccc2)N=C1C ZINC000100987646 205952227 /nfs/dbraw/zinc/95/22/27/205952227.db2.gz RZCYPMHRXRUHCF-DYTRJAOYSA-N 0 1 359.389 3.382 40 30 FGEBMN COc1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)c(OC)c1 ZINC000035999578 494083126 /nfs/dbraw/zinc/08/31/26/494083126.db2.gz NSNSPKYGGGYVFT-DOPJRALCSA-N 0 1 354.450 3.390 40 30 FGEBMN N#Cc1ccc2nc(CO[C@H]3CN(Cc4ccccc4F)C[C@H]3F)[nH]c2c1 ZINC000096112283 495002320 /nfs/dbraw/zinc/00/23/20/495002320.db2.gz OZXYISQUWXQOBQ-APWZRJJASA-N 0 1 368.387 3.313 40 30 biogenic,in-vitro FGEBMN CCCCCn1c(C#N)cc(N)c1N1CCN(Cc2ccccc2)CC1 ZINC000225871920 497078089 /nfs/dbraw/zinc/07/80/89/497078089.db2.gz DMJCLKNHFHCDBR-UHFFFAOYSA-N 0 1 351.498 3.454 40 30 FGEBMN CN1CCN(c2c(N)cc(C#N)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000225869314 497078753 /nfs/dbraw/zinc/07/87/53/497078753.db2.gz XTMPCTYCFDGSBP-UHFFFAOYSA-N 0 1 364.280 3.049 40 30 FGEBMN COc1c2c(cc3c1[C@@H](C/C(=N\[O-])c1ccccc1)[N@@H+](C)CC3)OCO2 ZINC000043737521 206061492 /nfs/dbraw/zinc/06/14/92/206061492.db2.gz FBWKJYJCSSZORR-GXPOEHQZSA-N 0 1 354.406 3.222 40 30 FGEBMN CC(C)(O)C#Cc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1 ZINC000012240603 494216827 /nfs/dbraw/zinc/21/68/27/494216827.db2.gz PXKZBCITQTYVRJ-UHFFFAOYSA-N 0 1 367.464 3.432 40 30 FGEBMN O=C1c2ccc(-c3ccc(C=Nn4cnnc4)o3)cc2C(=O)[C@@H]2C=CCC=C12 ZINC000254415205 497348740 /nfs/dbraw/zinc/34/87/40/497348740.db2.gz SFJMNAXVASQKLI-JKSUJKDBSA-N 0 1 370.368 3.158 40 30 FGEBMN C=CCc1cc(/C=N/O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000409070648 499595669 /nfs/dbraw/zinc/59/56/69/499595669.db2.gz DIVODQIXIAPFHA-XDHOZWIPSA-N 0 1 361.419 3.308 40 30 FGEBMN CC(CC(=O)ONC(=O)c1ccc(C)cc1)=Nc1ccccc1[N+](=O)[O-] ZINC000016292023 518412275 /nfs/dbraw/zinc/41/22/75/518412275.db2.gz ZPHRZDCRTXXYAL-QBFSEMIESA-N 0 1 355.350 3.107 40 30 FGEBMN COc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc(OC)c1O ZINC000001302364 206146518 /nfs/dbraw/zinc/14/65/18/206146518.db2.gz PFCMORHGMYASKH-ZDLGFXPLSA-N 0 1 356.407 3.213 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(C)c(C)c3)C(=O)NC2=S)cc1 ZINC000408759616 499594950 /nfs/dbraw/zinc/59/49/50/499594950.db2.gz IAOPYZZWODNDRU-BYINCCNUSA-N 0 1 365.458 3.378 40 30 FGEBMN CCc1ccccc1NC=C1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O ZINC000408765042 499594978 /nfs/dbraw/zinc/59/49/78/499594978.db2.gz ZAAMRSRKSVNYDZ-IXGURIBZSA-N 0 1 365.458 3.324 40 30 FGEBMN COC(=O)COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1 ZINC000409065740 499595688 /nfs/dbraw/zinc/59/56/88/499595688.db2.gz MMRUXKSVQGRXLB-ODCIPOBUSA-N 0 1 353.300 3.098 40 30 FGEBMN C/N=C1\S/C(=C\c2cc(Cl)cc(Br)c2O)C(=O)N1C ZINC000006947112 207180517 /nfs/dbraw/zinc/18/05/17/207180517.db2.gz QOKTXRHGFMGDON-NHOANQCQSA-N 0 1 361.648 3.340 40 30 FGEBMN C#CCOc1ccccc1CN1CCC(O)(c2ccccc2OC)CC1 ZINC000012344680 494226612 /nfs/dbraw/zinc/22/66/12/494226612.db2.gz HQCFJVKUDUKNOP-UHFFFAOYSA-N 0 1 351.446 3.191 40 30 FGEBMN Cc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408742798 499594518 /nfs/dbraw/zinc/59/45/18/499594518.db2.gz YFWWRBKOVFKYIL-ANKPHQHTSA-N 0 1 371.849 3.415 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(F)c(C)c3)C(=O)NC2=S)cc1 ZINC000408760851 499594873 /nfs/dbraw/zinc/59/48/73/499594873.db2.gz AFWRYUTYONPYQK-UNUHRMFVSA-N 0 1 369.421 3.209 40 30 FGEBMN CCn1c2ccccc2[nH]c1=NN=Cc1cn(CCC(N)=O)c2ccccc12 ZINC000408692408 263484740 /nfs/dbraw/zinc/48/47/40/263484740.db2.gz LXGCAUZSRIZLES-YDZHTSKRSA-N 0 1 374.448 3.332 40 30 FGEBMN COc1ccc(-c2n[nH]c(=S)n2N=Cc2ccc(O)c(OC)c2)cc1 ZINC000051376674 493965319 /nfs/dbraw/zinc/96/53/19/493965319.db2.gz LLVALXGAPFYBOI-ZDLGFXPLSA-N 0 1 356.407 3.213 40 30 FGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 ZINC000020637776 494479569 /nfs/dbraw/zinc/47/95/69/494479569.db2.gz KJGIRTLXAVRGJP-SWLSCSKDSA-N 0 1 367.206 3.480 40 30 FGEBMN CCn1c2ccccc2nc1NN=Cc1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000408692956 499593777 /nfs/dbraw/zinc/59/37/77/499593777.db2.gz ZGOFCRJLYUZXAJ-YBFXNURJSA-N 0 1 369.381 3.428 40 30 FGEBMN CC1=NOC(=O)/C1=C\c1cc(Br)cc(Br)c1O ZINC000409089285 570721950 /nfs/dbraw/zinc/72/19/50/570721950.db2.gz ZTKWOSRTKAYBLJ-BAQGIRSFSA-N 0 1 360.989 3.233 40 30 FGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 ZINC000020637778 494479711 /nfs/dbraw/zinc/47/97/11/494479711.db2.gz KJGIRTLXAVRGJP-WFASDCNBSA-N 0 1 367.206 3.480 40 30 FGEBMN C=CCOc1ccccc1NC(=O)c1cc(-c2c(C)nn(C)c2C)n[nH]1 ZINC000012147432 494209632 /nfs/dbraw/zinc/20/96/32/494209632.db2.gz ONPAJOWNENLDNB-UHFFFAOYSA-N 0 1 351.410 3.244 40 30 FGEBMN Cn1ccnc1[C@@H]1CCN(C([O-])=[NH+]C[C@]2(C)CCCc3ccccc32)C1 ZINC000329326066 499099631 /nfs/dbraw/zinc/09/96/31/499099631.db2.gz UABVGGITMZQSOC-UTKZUKDTSA-N 0 1 352.482 3.418 40 30 FGEBMN CCn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])c(OC)cc1OC ZINC000408692677 499593823 /nfs/dbraw/zinc/59/38/23/499593823.db2.gz RZWLJTZOBYOSMO-YBFXNURJSA-N 0 1 369.381 3.428 40 30 FGEBMN N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3ccncc3)n2)s1 ZINC000585293043 507585495 /nfs/dbraw/zinc/58/54/95/507585495.db2.gz CPTQPGGQJMLDCH-QGZVFWFLSA-N 0 1 362.462 3.307 40 30 FGEBMN COCCCN1C(=O)C(=O)C(C(=O)c2ccccc2)[C@H]1c1cccc(F)c1 ZINC000006238831 523286165 /nfs/dbraw/zinc/28/61/65/523286165.db2.gz BLSPSBGQDIYUPG-GOSISDBHSA-N 0 1 369.392 3.441 40 30 FGEBMN COc1ccc(CN/N=C(\C)c2ccc(N3CCOCC3)cc2)cc1OC ZINC000216057829 568103066 /nfs/dbraw/zinc/10/30/66/568103066.db2.gz XQFAOFNJJMXUGP-XQNSMLJCSA-N 0 1 369.465 3.054 40 30 FGEBMN CCc1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000408743087 263494947 /nfs/dbraw/zinc/49/49/47/263494947.db2.gz ZDRNETOPHNVGJS-DORSJAEJSA-N 0 1 351.431 3.015 40 30 FGEBMN COc1ccc(C(=O)C2C(=O)C(=O)N(C)[C@@H]2c2ccc(F)cc2)cc1OC ZINC000005408718 493928911 /nfs/dbraw/zinc/92/89/11/493928911.db2.gz WGMMVCXQMXKIEI-QGZVFWFLSA-N 0 1 371.364 3.051 40 30 FGEBMN C/N=C1/S/C(=C\c2cc(Br)cc(Cl)c2O)C(=O)N1C ZINC000005975827 493948061 /nfs/dbraw/zinc/94/80/61/493948061.db2.gz QQJSJCGYSZTTQV-UMMGRLDJSA-N 0 1 361.648 3.340 40 30 FGEBMN CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)n1nnc2ccccc21 ZINC000038358022 494112392 /nfs/dbraw/zinc/11/23/92/494112392.db2.gz JEEPGQDKVCACHZ-UHFFFAOYSA-N 0 1 361.402 3.095 40 30 FGEBMN CN1CCN(CC#C[C@@]2(C)CC[C@@H]3[C@@H](O2)c2ccccc2OC3(C)C)CC1 ZINC000020111512 494467769 /nfs/dbraw/zinc/46/77/69/494467769.db2.gz SVAGWPUEXZOYPV-NWSQWKLXSA-N 0 1 368.521 3.335 40 30 FGEBMN N#Cc1ccccc1COc1ccc2ccccc2c1/C=C1/NC(=O)NC1=O ZINC000001097442 493784974 /nfs/dbraw/zinc/78/49/74/493784974.db2.gz NQFQCTBJBDOHLR-YBFXNURJSA-N 0 1 369.380 3.471 40 30 FGEBMN N#CC(C(=O)c1ccc(Cl)cc1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016400672 494388279 /nfs/dbraw/zinc/38/82/79/494388279.db2.gz ZOVHJCXEXDIBDF-AWEZNQCLSA-N 0 1 358.188 3.459 40 30 FGEBMN Cc1ccc(Cl)cc1NC=C1C(=O)NC(=S)N(c2ccccc2)C1=O ZINC000408742802 499594628 /nfs/dbraw/zinc/59/46/28/499594628.db2.gz YFWWRBKOVFKYIL-DGURAOSJSA-N 0 1 371.849 3.415 40 30 FGEBMN CCOc1cc(C=Nn2c(CC)n[nH]c2=S)cc(Br)c1O ZINC000006451325 207140194 /nfs/dbraw/zinc/14/01/94/207140194.db2.gz ZKAITRNSDOUTFQ-VIZOYTHASA-N 0 1 371.260 3.252 40 30 FGEBMN O=C1NC(=S)N(c2ccccc2)C(=O)C1=CNc1cccc2cccnc21 ZINC000006240782 493954867 /nfs/dbraw/zinc/95/48/67/493954867.db2.gz RDXRWFXZZJITRU-OOXYOOLHSA-N 0 1 374.425 3.001 40 30 FGEBMN N#CC(C(=O)c1cccc(Cl)c1)c1nnnn1-c1ccc(Cl)cc1 ZINC000016398780 494388909 /nfs/dbraw/zinc/38/89/09/494388909.db2.gz QGQQQDJVQOPKRD-AWEZNQCLSA-N 0 1 358.188 3.459 40 30 FGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@@H]1c1cccc(Br)c1 ZINC000020637771 494478974 /nfs/dbraw/zinc/47/89/74/494478974.db2.gz KJGIRTLXAVRGJP-IUODEOHRSA-N 0 1 367.206 3.480 40 30 FGEBMN N#CC1C(=O)Nc2nc3ccccc3n2[C@H]1c1cccc(Br)c1 ZINC000020637774 494479728 /nfs/dbraw/zinc/47/97/28/494479728.db2.gz KJGIRTLXAVRGJP-DOMZBBRYSA-N 0 1 367.206 3.480 40 30 FGEBMN CCN1CCN(c2c(N)cc(C#N)n2Cc2cccc3ccccc32)CC1 ZINC000225869989 497078359 /nfs/dbraw/zinc/07/83/59/497078359.db2.gz LAXOLKFXDJRQED-UHFFFAOYSA-N 0 1 359.477 3.285 40 30 FGEBMN Cc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000408593301 499592921 /nfs/dbraw/zinc/59/29/21/499592921.db2.gz PGKNAJDXOAYZET-DEDYPNTBSA-N 0 1 355.394 3.291 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3ccc(F)cc3F)C(=O)NC2=S)cc1 ZINC000408756543 499594859 /nfs/dbraw/zinc/59/48/59/499594859.db2.gz SPWQAPMJUWODJJ-YOZVVDKVSA-N 0 1 373.384 3.040 40 30 FGEBMN Cc1ccc(N2C(=O)C(=CNc3cccc(Cl)c3)C(=O)NC2=S)cc1 ZINC000408765743 499594871 /nfs/dbraw/zinc/59/48/71/499594871.db2.gz NPCFXKJDIVJNMG-RKQRPNFGSA-N 0 1 371.849 3.415 40 30 FGEBMN O=C1c2ccccc2C(=O)C(NC[C@H]2CCC[N@H+]3CCCC[C@H]23)=C1Cl ZINC000104232734 209259830 /nfs/dbraw/zinc/25/98/30/209259830.db2.gz 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