smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(O)c(C(=O)/C=C/c2cc3c4c(c2)CCCN4CCC3)c(=O)o1 ZINC000006571345 132258645 /nfs/dbraw/zinc/25/86/45/132258645.db2.gz FSOPAMBEHZIICJ-VOTSOKGWSA-N 0 2 351.402 3.249 50 30 FGEALN COc1cccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000018166530 494426384 /nfs/dbraw/zinc/42/63/84/494426384.db2.gz OYBUAXPCEIKLJB-QGZVFWFLSA-N 0 2 368.345 3.092 50 30 FGEALN COc1ccc(Cl)c(S(=O)(=O)Nc2c(F)c(F)ccc2C#N)c1 ZINC000095944155 494991735 /nfs/dbraw/zinc/99/17/35/494991735.db2.gz JFXDKEORNSKIPJ-UHFFFAOYSA-N 0 2 358.753 3.299 50 30 FGEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2)S1)c1ccco1 ZINC000004980154 518461650 /nfs/dbraw/zinc/46/16/50/518461650.db2.gz ODRWQBLPUBHSEP-HXJASHHUSA-N 0 2 356.407 3.460 50 30 FGEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccccc2)S1)c1ccco1 ZINC000004980154 518461655 /nfs/dbraw/zinc/46/16/55/518461655.db2.gz ODRWQBLPUBHSEP-HXJASHHUSA-N 0 2 356.407 3.460 50 30 FGEALN C/N=C1/S/C(=C\c2cc(Cl)c(O)c(Br)c2)C(=O)N1C ZINC000004694933 204155122 /nfs/dbraw/zinc/15/51/22/204155122.db2.gz WPRISGCGDUSQGE-QGRDVHRESA-N 0 2 361.648 3.340 50 30 FGEALN COc1cccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)c1 ZINC000018325203 263373325 /nfs/dbraw/zinc/37/33/25/263373325.db2.gz DDFKTEQUJFJZQJ-HNNXBMFYSA-N 0 2 373.409 3.082 50 30 FGEALN COc1cccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)c1 ZINC000018325203 263373327 /nfs/dbraw/zinc/37/33/27/263373327.db2.gz DDFKTEQUJFJZQJ-HNNXBMFYSA-N 0 2 373.409 3.082 50 30 FGEALN Cc1ccc2nc([C@H]3CCCN3C(=O)c3c[nH]c(=O)c(C#N)c3C)[nH]c2c1 ZINC000072425713 494170562 /nfs/dbraw/zinc/17/05/62/494170562.db2.gz TWOIHYZJWSADMG-QGZVFWFLSA-N 0 2 361.405 3.129 50 30 FGEALN Cc1csc(C(C#N)C(=O)CSc2nnc(NCC(C)C)s2)n1 ZINC000014109507 494304019 /nfs/dbraw/zinc/30/40/19/494304019.db2.gz KRVZTDNPPLSQSX-SNVBAGLBSA-N 0 2 367.525 3.340 50 30 FGEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(NCC(C)C)s2)n1 ZINC000014109507 494304021 /nfs/dbraw/zinc/30/40/21/494304021.db2.gz KRVZTDNPPLSQSX-SNVBAGLBSA-N 0 2 367.525 3.340 50 30 FGEALN NC(=S)N1N=C(c2ccccc2)C(=NNc2ccc3ccccc3c2)C1=O ZINC000100512808 495065307 /nfs/dbraw/zinc/06/53/07/495065307.db2.gz LKQJTBWZBKRRMT-PTGBLXJZSA-N 0 2 373.441 3.098 50 30 FGEALN Cc1c(N=Cc2cc(C)cc([N+](=O)[O-])c2O)c(=O)n(-c2ccccc2)n1C ZINC000252610012 497312860 /nfs/dbraw/zinc/31/28/60/497312860.db2.gz HXQMNSLAISJKEC-UHFFFAOYSA-N 0 2 366.377 3.157 50 30 FGEALN CCOc1ccc(CN2C(=O)C(=NO)c3cccc(Cl)c32)cc1OC ZINC000254846935 497351372 /nfs/dbraw/zinc/35/13/72/497351372.db2.gz RRTBRKKIGRTAMQ-UHFFFAOYSA-N 0 2 360.797 3.472 50 30 FGEALN C=CCCOc1cccc(-c2nnc(CCC(=O)N[C@@H](C)CC)c(=O)[nH]2)c1 ZINC000034765832 518711604 /nfs/dbraw/zinc/71/16/04/518711604.db2.gz YWPSAFLDZKRHKR-AWEZNQCLSA-N 0 2 370.453 3.046 50 30 FGEALN C=CCN(C(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O)C1CCCC1 ZINC000103469546 518738730 /nfs/dbraw/zinc/73/87/30/518738730.db2.gz GMYGBBVLCKMIBY-UHFFFAOYSA-N 0 2 357.479 3.276 50 30 FGEALN Cc1ccc(/N=C2\S[C@H](CC(=O)NCc3ccccc3)C(=O)N2C)cc1 ZINC000100261618 570550550 /nfs/dbraw/zinc/55/05/50/570550550.db2.gz FMENKEFAAAOSDG-SLNYWTKHSA-N 0 2 367.474 3.263 50 30 FGEALN Cc1ccc(/N=C2\SC(CC(=O)NCc3ccccc3)C(=O)N2C)cc1 ZINC000100261618 570550554 /nfs/dbraw/zinc/55/05/54/570550554.db2.gz FMENKEFAAAOSDG-SLNYWTKHSA-N 0 2 367.474 3.263 50 30 FGEALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000000837265 203955025 /nfs/dbraw/zinc/95/50/25/203955025.db2.gz RITXGICQKPODOR-MOPGFXCFSA-N 0 2 373.372 3.381 50 30 FGEALN Cc1nnc(NN=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[nH]c1=O ZINC000003947280 204117255 /nfs/dbraw/zinc/11/72/55/204117255.db2.gz VYDYNUHQXXRZGE-KEBDBYFISA-N 0 2 357.458 3.220 50 30 FGEALN Cc1csc(C(C#N)C(=O)CSc2nncn2-c2ccccc2C)n1 ZINC000009322073 263361440 /nfs/dbraw/zinc/36/14/40/263361440.db2.gz VZEWQUABGRJYPR-CYBMUJFWSA-N 0 2 369.475 3.309 50 30 FGEALN Cc1csc([C@H](C#N)C(=O)CSc2nncn2-c2ccccc2C)n1 ZINC000009322073 263361444 /nfs/dbraw/zinc/36/14/44/263361444.db2.gz VZEWQUABGRJYPR-CYBMUJFWSA-N 0 2 369.475 3.309 50 30 FGEALN C/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1Cc1ccccc1 ZINC000020160138 263378804 /nfs/dbraw/zinc/37/88/04/263378804.db2.gz PKWMKIMZULZGQY-BSBNDGSWSA-N 0 2 371.437 3.284 50 30 FGEALN C/N=C1\S[C@H](CC(=O)Nc2ccccc2F)C(=O)N1Cc1ccccc1 ZINC000020160138 263378807 /nfs/dbraw/zinc/37/88/07/263378807.db2.gz PKWMKIMZULZGQY-BSBNDGSWSA-N 0 2 371.437 3.284 50 30 FGEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000102543836 495141263 /nfs/dbraw/zinc/14/12/63/495141263.db2.gz SKMCPJDDJHRULB-GHNGSUTGSA-N 0 2 351.402 3.063 50 30 FGEALN CCOc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 ZINC000005809110 520860201 /nfs/dbraw/zinc/86/02/01/520860201.db2.gz PSWCXQCJDBVUSZ-INIZCTEOSA-N 0 2 369.446 3.333 50 30 FGEALN CCOc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000005809110 520860220 /nfs/dbraw/zinc/86/02/20/520860220.db2.gz PSWCXQCJDBVUSZ-INIZCTEOSA-N 0 2 369.446 3.333 50 30 FGEALN Cc1cc(C)cc(NC(=O)CC2S/C(=N\N=C3CCCC3)NC2=O)c1 ZINC000005442373 204208797 /nfs/dbraw/zinc/20/87/97/204208797.db2.gz NREOKTWUIYVQHZ-HNNXBMFYSA-N 0 2 358.467 3.150 50 30 FGEALN Cc1cc(C)cc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCC3)NC2=O)c1 ZINC000005442373 204208802 /nfs/dbraw/zinc/20/88/02/204208802.db2.gz NREOKTWUIYVQHZ-HNNXBMFYSA-N 0 2 358.467 3.150 50 30 FGEALN C[C@H](c1ccccc1)n1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O ZINC000005863420 204228809 /nfs/dbraw/zinc/22/88/09/204228809.db2.gz VJDQCHRLRDLHPZ-CYBMUJFWSA-N 0 2 362.360 3.405 50 30 FGEALN CCc1nnc(-c2csc(S(=O)(=O)Nc3ccc(C#N)cc3)c2)o1 ZINC000065098663 205318053 /nfs/dbraw/zinc/31/80/53/205318053.db2.gz LTFLCTOWJAPGAY-UHFFFAOYSA-N 0 2 360.420 3.033 50 30 FGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccco2)s1 ZINC000013728091 206305908 /nfs/dbraw/zinc/30/59/08/206305908.db2.gz VOZMNHHZNHPZCN-LBPRGKRZSA-N 0 2 373.415 3.284 50 30 FGEALN CCOc1ccc(NN=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1 ZINC000100532654 495065223 /nfs/dbraw/zinc/06/52/23/495065223.db2.gz XQKOPJHAECODRU-JZJYNLBNSA-N 0 2 367.365 3.184 50 30 FGEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccc(F)c2)no1 ZINC000102803030 495162659 /nfs/dbraw/zinc/16/26/59/495162659.db2.gz HXYBHXATMABPFL-IBOXJLQUSA-N 0 2 368.320 3.341 50 30 FGEALN Cc1ccc(NC(=O)CC2S/C(=N\Cc3ccco3)NC2=O)c(C)c1 ZINC000021224371 525092810 /nfs/dbraw/zinc/09/28/10/525092810.db2.gz SPCJPGQTWOABFM-OAHLLOKOSA-N 0 2 357.435 3.013 50 30 FGEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\Cc3ccco3)NC2=O)c(C)c1 ZINC000021224371 525092818 /nfs/dbraw/zinc/09/28/18/525092818.db2.gz SPCJPGQTWOABFM-OAHLLOKOSA-N 0 2 357.435 3.013 50 30 FGEALN CC(=O)C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000001187114 219386468 /nfs/dbraw/zinc/38/64/68/219386468.db2.gz OKTXZRPKDRUVNY-OAHLLOKOSA-N 0 2 373.206 3.333 50 30 FGEALN Cc1cc(O)c(C(=O)C=Cc2ccc(OCc3ccccc3)cc2)c(=O)o1 ZINC000003543715 204105839 /nfs/dbraw/zinc/10/58/39/204105839.db2.gz IMSFEYJYADBFNB-ZRFOIIEFSA-N 0 2 362.381 3.494 50 30 FGEALN O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cc([N+](=O)[O-])ccc1O ZINC000036235823 205008553 /nfs/dbraw/zinc/00/85/53/205008553.db2.gz GBWBILMTACEODF-RIYZIHGNSA-N 0 2 359.338 3.331 50 30 FGEALN Cc1nc(-c2ccc(C)cc2C)sc1C(=O)Nc1nc(C#N)c(C#N)[nH]1 ZINC000058280272 205268051 /nfs/dbraw/zinc/26/80/51/205268051.db2.gz CBAMPQJNUORLGL-UHFFFAOYSA-N 0 2 362.418 3.454 50 30 FGEALN O=C(C[C@H]1S/C(=N/c2ccc(Cl)cc2)NC1=O)NCc1ccccc1 ZINC000021133542 527183938 /nfs/dbraw/zinc/18/39/38/527183938.db2.gz AEVRMUHYQDBOKJ-OAHLLOKOSA-N 0 2 373.865 3.266 50 30 FGEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(N(C)C)cc2)c1=O ZINC000102621757 570834611 /nfs/dbraw/zinc/83/46/11/570834611.db2.gz ZFHBMIBHWPUYOU-UHFFFAOYSA-N 0 2 363.417 3.211 50 30 FGEALN COc1ccc(-c2nc(SCc3ccccc3C#N)[nH]c(=O)c2C#N)cc1 ZINC000005095397 204192329 /nfs/dbraw/zinc/19/23/29/204192329.db2.gz YZPOWLSLVBRRLE-UHFFFAOYSA-N 0 2 374.425 3.481 50 30 FGEALN COC(=O)CC1S/C(=N\c2ccccc2)N(Cc2ccccc2)C1=O ZINC000005243916 204198619 /nfs/dbraw/zinc/19/86/19/204198619.db2.gz DMXWJAXBNMNASF-JVMRMLDLSA-N 0 2 354.431 3.381 50 30 FGEALN N#Cc1c(=O)[nH]c(SCC(=O)OC2CCCC2)nc1-c1ccccc1 ZINC000007995205 204313884 /nfs/dbraw/zinc/31/38/84/204313884.db2.gz TVBNWWWAUJTSBK-UHFFFAOYSA-N 0 2 355.419 3.299 50 30 FGEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(C)cn3)cc2[nH]c1=S ZINC000009470098 494125320 /nfs/dbraw/zinc/12/53/20/494125320.db2.gz PCECLJRZSLPNLZ-UHFFFAOYSA-N 0 2 352.419 3.201 50 30 FGEALN C#Cc1cccc(NS(=O)(=O)c2cc(Br)cnc2Cl)c1 ZINC000040135047 494135846 /nfs/dbraw/zinc/13/58/46/494135846.db2.gz OJJZOWVLDJLKHJ-UHFFFAOYSA-N 0 2 371.643 3.280 50 30 FGEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccccc3O)cc2[nH]c1=S ZINC000012563737 494242902 /nfs/dbraw/zinc/24/29/02/494242902.db2.gz DFXATPIWLBJVFH-UHFFFAOYSA-N 0 2 353.403 3.203 50 30 FGEALN CCc1nc(-c2csc(S(=O)(=O)Nc3ccc(C#N)cc3)c2)no1 ZINC000013346294 494286255 /nfs/dbraw/zinc/28/62/55/494286255.db2.gz ISJCDDWNPYBQBS-UHFFFAOYSA-N 0 2 360.420 3.033 50 30 FGEALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)C#N ZINC000095101419 494960432 /nfs/dbraw/zinc/96/04/32/494960432.db2.gz RITXGICQKPODOR-OALUTQOASA-N 0 2 373.372 3.381 50 30 FGEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2OC)c1=O ZINC000100459864 495065238 /nfs/dbraw/zinc/06/52/38/495065238.db2.gz ZWSGQVWEIZLBHU-UHFFFAOYSA-N 0 2 350.374 3.154 50 30 FGEALN COc1ccccc1[C@H](c1c(C)[nH]n(-c2ccccc2)c1=O)C(C#N)C#N ZINC000100700261 495066096 /nfs/dbraw/zinc/06/60/96/495066096.db2.gz ZSFIALJLOUQNOZ-VQTJNVASSA-N 0 2 358.401 3.481 50 30 FGEALN O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2)C1=C(O)c1ccccc1 ZINC000102802334 495162644 /nfs/dbraw/zinc/16/26/44/495162644.db2.gz ILOCMCDTNSLWQE-FPUHYBSFSA-N 0 2 363.413 3.287 50 30 FGEALN CCOC(=O)[C@@H](C)Sc1nnc(NN=Cc2cccc3ccccc23)[nH]1 ZINC000020905390 521035086 /nfs/dbraw/zinc/03/50/86/521035086.db2.gz INQVHNPMJCMNEQ-ZGXHQARYSA-N 0 2 369.450 3.448 50 30 FGEALN CCOC(=O)[C@@H](C)Sc1nnc(N[NH+]=Cc2cccc3ccccc23)[n-]1 ZINC000020905390 521035095 /nfs/dbraw/zinc/03/50/95/521035095.db2.gz INQVHNPMJCMNEQ-ZGXHQARYSA-N 0 2 369.450 3.448 50 30 FGEALN Cc1csc(C(C#N)C(=O)CSc2nnc(C3CC3)n2C2CC2)n1 ZINC000007851304 526400752 /nfs/dbraw/zinc/40/07/52/526400752.db2.gz VVHYNLJZYSZITR-LBPRGKRZSA-N 0 2 359.480 3.224 50 30 FGEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(C3CC3)n2C2CC2)n1 ZINC000007851304 526400761 /nfs/dbraw/zinc/40/07/61/526400761.db2.gz VVHYNLJZYSZITR-LBPRGKRZSA-N 0 2 359.480 3.224 50 30 FGEALN CCOc1ccc(NN=C2C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2C)cc1 ZINC000006600729 204256122 /nfs/dbraw/zinc/25/61/22/204256122.db2.gz XQKOPJHAECODRU-LVZFUZTISA-N 0 2 367.365 3.184 50 30 FGEALN Cc1cc(S(=O)(=O)Nc2ccccc2C#N)ccc1Br ZINC000007056956 206242994 /nfs/dbraw/zinc/24/29/94/206242994.db2.gz LSKVQRYPSNUDBQ-UHFFFAOYSA-N 0 2 351.225 3.430 50 30 FGEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccs2)s1 ZINC000013722369 206305702 /nfs/dbraw/zinc/30/57/02/206305702.db2.gz LVGMJVRIGADXER-LBPRGKRZSA-N 0 2 373.415 3.284 50 30 FGEALN C/N=C1\SC(CC(=O)Nc2ccccc2F)C(=O)N1Cc1ccccc1 ZINC000020160136 263378422 /nfs/dbraw/zinc/37/84/22/263378422.db2.gz PKWMKIMZULZGQY-XOMICKMZSA-N 0 2 371.437 3.284 50 30 FGEALN C/N=C1\S[C@@H](CC(=O)Nc2ccccc2F)C(=O)N1Cc1ccccc1 ZINC000020160136 263378428 /nfs/dbraw/zinc/37/84/28/263378428.db2.gz PKWMKIMZULZGQY-XOMICKMZSA-N 0 2 371.437 3.284 50 30 FGEALN C=CCCOc1ccc(-c2nnc(CCC(=O)N[C@H](C)CC)c(=O)[nH]2)cc1 ZINC000034764193 494067608 /nfs/dbraw/zinc/06/76/08/494067608.db2.gz HWGFSMWLVOJSLV-CQSZACIVSA-N 0 2 370.453 3.046 50 30 FGEALN CC/N=C1\SC(CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1CC ZINC000100203746 495064332 /nfs/dbraw/zinc/06/43/32/495064332.db2.gz GBRVMTXTLBRRKE-BMOWLENRSA-N 0 2 373.400 3.374 50 30 FGEALN CC/N=C1\S[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)C(=O)N1CC ZINC000100203746 495064339 /nfs/dbraw/zinc/06/43/39/495064339.db2.gz GBRVMTXTLBRRKE-BMOWLENRSA-N 0 2 373.400 3.374 50 30 FGEALN CC/N=C1/SC(CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1CC ZINC000100733409 495066002 /nfs/dbraw/zinc/06/60/02/495066002.db2.gz JSCQQZUIHMITGK-PQXWDWFGSA-N 0 2 373.400 3.374 50 30 FGEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)C(=O)N1CC ZINC000100733409 495066010 /nfs/dbraw/zinc/06/60/10/495066010.db2.gz JSCQQZUIHMITGK-PQXWDWFGSA-N 0 2 373.400 3.374 50 30 FGEALN Cc1ccc(S(=O)(=O)N=C(O)N(CCC#N)Cc2ccccc2)cc1 ZINC000004325218 525482229 /nfs/dbraw/zinc/48/22/29/525482229.db2.gz ZJEWJGKFNGCCMK-UHFFFAOYSA-N 0 2 357.435 3.014 50 30 FGEALN C/N=C1\S/C(=C/c2cc(Cl)c(O)c(Br)c2)C(=O)N1C ZINC000006303647 204243249 /nfs/dbraw/zinc/24/32/49/204243249.db2.gz WPRISGCGDUSQGE-ASLBFJQJSA-N 0 2 361.648 3.340 50 30 FGEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2C)S1)C(C)(C)C ZINC000001219114 493790424 /nfs/dbraw/zinc/79/04/24/493790424.db2.gz MMGBCGKFSTTZKW-STCDJXRXSA-N 0 2 360.483 3.333 50 30 FGEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C)S1)C(C)(C)C ZINC000001219114 493790428 /nfs/dbraw/zinc/79/04/28/493790428.db2.gz MMGBCGKFSTTZKW-STCDJXRXSA-N 0 2 360.483 3.333 50 30 FGEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000017886929 494418438 /nfs/dbraw/zinc/41/84/38/494418438.db2.gz 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