smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408533025 555745683 /nfs/dbraw/zinc/74/56/83/555745683.db2.gz JBGJAIRNGWKCAM-AWEZNQCLSA-N 0 2 444.241 2.837 40 30 IFEBLN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNc1cccc([N+](=O)[O-])c1 ZINC000408536117 555758937 /nfs/dbraw/zinc/75/89/37/555758937.db2.gz PUDNYLYNJSDNQN-AWEZNQCLSA-N 0 2 431.202 2.959 40 30 IFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC ZINC000408800785 556858300 /nfs/dbraw/zinc/85/83/00/556858300.db2.gz QYQYFVVSENHSGI-QGOAFFKASA-N 0 2 448.431 2.550 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]2S(=O)(=O)C[C@H]3[N+](=O)[O-])cc1 ZINC000043753769 557347134 /nfs/dbraw/zinc/34/71/34/557347134.db2.gz PZWJJSKOXSLOOY-ZJSJBZJDSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000043753769 557347137 /nfs/dbraw/zinc/34/71/37/557347137.db2.gz PZWJJSKOXSLOOY-ZJSJBZJDSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000254797947 569209291 /nfs/dbraw/zinc/20/92/91/569209291.db2.gz PZWJJSKOXSLOOY-PLOVASNDSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000254797947 569209294 /nfs/dbraw/zinc/20/92/94/569209294.db2.gz PZWJJSKOXSLOOY-PLOVASNDSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@@H]2S(=O)(=O)C[C@H]3[N+](=O)[O-])cc1 ZINC000254797949 569209355 /nfs/dbraw/zinc/20/93/55/569209355.db2.gz PZWJJSKOXSLOOY-VGUOSERISA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000254797949 569209356 /nfs/dbraw/zinc/20/93/56/569209356.db2.gz PZWJJSKOXSLOOY-VGUOSERISA-N 0 2 435.498 2.653 40 30 IFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1 ZINC000408538027 555774907 /nfs/dbraw/zinc/77/49/07/555774907.db2.gz YODNLHQGZZJUGP-AWEZNQCLSA-N 0 2 433.205 2.893 40 30 IFEBLN NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)C(=NNc2ccc(Br)cc2)C1=O ZINC000100530599 557115120 /nfs/dbraw/zinc/11/51/20/557115120.db2.gz SOHNMPDKOROAQA-XSFVSMFZSA-N 0 2 447.274 2.615 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000254797944 569209378 /nfs/dbraw/zinc/20/93/78/569209378.db2.gz PZWJJSKOXSLOOY-GMLUQMLDSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000254797944 569209379 /nfs/dbraw/zinc/20/93/79/569209379.db2.gz PZWJJSKOXSLOOY-GMLUQMLDSA-N 0 2 435.498 2.653 40 30 IFEBLN COC(=O)c1ccccc1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408533027 555745585 /nfs/dbraw/zinc/74/55/85/555745585.db2.gz JBGJAIRNGWKCAM-CQSZACIVSA-N 0 2 444.241 2.837 40 30 IFEBLN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OC ZINC000408800035 556858061 /nfs/dbraw/zinc/85/80/61/556858061.db2.gz NAVISNBWHNUWOL-OQLLNIDSSA-N 0 2 426.812 2.733 40 30 IFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)s1 ZINC000223479525 557226238 /nfs/dbraw/zinc/22/62/38/557226238.db2.gz YHKDRJURLASRTF-UHFFFAOYSA-N 0 2 428.561 2.764 40 30 IFEBLN COC1CCN(C(=O)c2csc(Nc3nccc([C@@H]4CCCN4CC#N)n3)n2)CC1 ZINC000585292747 557229983 /nfs/dbraw/zinc/22/99/83/557229983.db2.gz AAZLTMIFBBOYOY-KRWDZBQOSA-N 0 2 427.534 2.588 40 30 IFEBLN CC(C)OCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585294098 557233961 /nfs/dbraw/zinc/23/39/61/557233961.db2.gz OAUXDFKQZOBEIP-HNNXBMFYSA-N 0 2 429.550 2.534 40 30 IFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408527999 555724744 /nfs/dbraw/zinc/72/47/44/555724744.db2.gz AOVAFNKPPJLOIK-UWOKGBPVSA-N 0 2 447.232 2.761 40 30 IFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408527996 555724757 /nfs/dbraw/zinc/72/47/57/555724757.db2.gz AOVAFNKPPJLOIK-PFHZTYADSA-N 0 2 447.232 2.761 40 30 IFEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408534908 555755924 /nfs/dbraw/zinc/75/59/24/555755924.db2.gz MWRAQHNEVOMNNM-HNNXBMFYSA-N 0 2 444.241 2.837 40 30 IFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1O ZINC000409069719 556944530 /nfs/dbraw/zinc/94/45/30/556944530.db2.gz VRAPYDRQCBVIBS-GZTJUZNOSA-N 0 2 436.420 2.582 40 30 IFEBLN C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)s1 ZINC000223621908 557331212 /nfs/dbraw/zinc/33/12/12/557331212.db2.gz IMEHFLVAUXRREE-UHFFFAOYSA-N 0 2 440.557 2.721 40 30 IFEBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC#N)c4ccccc34)C2=O)c(OC)c1 ZINC000107698470 569250943 /nfs/dbraw/zinc/25/09/43/569250943.db2.gz WGHZWDVEWGLAID-GZTJUZNOSA-N 0 2 430.420 2.848 40 30 IFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408527989 555724685 /nfs/dbraw/zinc/72/46/85/555724685.db2.gz AOVAFNKPPJLOIK-BBJIBYMTSA-N 0 2 447.232 2.761 40 30 IFEBLN C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408568907 555912357 /nfs/dbraw/zinc/91/23/57/555912357.db2.gz VEBBCLCKVOSRRS-STCFVSJZSA-N 0 2 433.464 2.762 40 30 IFEBLN O=C(CC1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000018067419 556682856 /nfs/dbraw/zinc/68/28/56/556682856.db2.gz ZPUKWJDDNSPWDW-SLNYWTKHSA-N 0 2 428.470 2.938 40 30 IFEBLN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000018067419 556682860 /nfs/dbraw/zinc/68/28/60/556682860.db2.gz ZPUKWJDDNSPWDW-SLNYWTKHSA-N 0 2 428.470 2.938 40 30 IFEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O ZINC000408806835 556859079 /nfs/dbraw/zinc/85/90/79/556859079.db2.gz BYODTELSECKJPR-MHWRWJLKSA-N 0 2 425.784 2.927 40 30 IFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNc1ccccc1 ZINC000408538028 555774961 /nfs/dbraw/zinc/77/49/61/555774961.db2.gz YODNLHQGZZJUGP-CQSZACIVSA-N 0 2 433.205 2.893 40 30 IFEBLN C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC ZINC000408566123 555908786 /nfs/dbraw/zinc/90/87/86/555908786.db2.gz MVLDFRIIYHOXJV-UPNLOYSTSA-N 0 2 441.871 2.883 40 30 IFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC ZINC000408807996 556861387 /nfs/dbraw/zinc/86/13/87/556861387.db2.gz IQSKVQOBAHTPNA-GZTJUZNOSA-N 0 2 435.392 2.672 40 30 IFEBLN O=[N+]([O-])c1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1O ZINC000059462520 557821584 /nfs/dbraw/zinc/82/15/84/557821584.db2.gz FHLXHZBUIAUEPQ-FYJGNVAPSA-N 0 2 436.432 2.512 40 30 IFEBLN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1 ZINC000408534910 555755886 /nfs/dbraw/zinc/75/58/86/555755886.db2.gz MWRAQHNEVOMNNM-OAHLLOKOSA-N 0 2 444.241 2.837 40 30 IFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408537977 555782885 /nfs/dbraw/zinc/78/28/85/555782885.db2.gz YAPDPBMSAIMSKP-UGVMZYNRSA-N 0 2 430.258 2.928 40 30 IFEBLN Cc1ccc(NN=c2[nH]c3nonc3nc2N=NCc2ccc(Br)cc2)cc1 ZINC000408721333 556148358 /nfs/dbraw/zinc/14/83/58/556148358.db2.gz OZTOLMWKXBCGTJ-JMIUGGIZSA-N 0 2 439.277 2.813 40 30 IFEBLN N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1 ZINC000585295045 557270175 /nfs/dbraw/zinc/27/01/75/557270175.db2.gz YIAYWSIIGYLIIL-HNNXBMFYSA-N 0 2 434.529 2.705 40 30 IFEBLN CCNC(=S)N/N=C/c1cc(Br)c(O)c(I)c1 ZINC000109635953 569262549 /nfs/dbraw/zinc/26/25/49/569262549.db2.gz DRRMZRCTWSLPEF-LHHJGKSTSA-N 0 2 428.093 2.577 40 30 IFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408537976 555782878 /nfs/dbraw/zinc/78/28/78/555782878.db2.gz YAPDPBMSAIMSKP-SYZMQFJCSA-N 0 2 430.258 2.928 40 30 IFEBLN COc1cccc(NC(=O)CC2S/C(=N/N=C/c3ccc(OC)c(OC)c3)NC2=O)c1 ZINC000002730406 555803826 /nfs/dbraw/zinc/80/38/26/555803826.db2.gz KRGMQGLRGQJYOZ-FNLSEGDXSA-N 0 2 442.497 2.663 40 30 IFEBLN COc1cccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(OC)c(OC)c3)NC2=O)c1 ZINC000002730406 555803832 /nfs/dbraw/zinc/80/38/32/555803832.db2.gz KRGMQGLRGQJYOZ-FNLSEGDXSA-N 0 2 442.497 2.663 40 30 IFEBLN O=C(CC1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000018190575 556686085 /nfs/dbraw/zinc/68/60/85/556686085.db2.gz ZPUKWJDDNSPWDW-WXVFVKJXSA-N 0 2 428.470 2.938 40 30 IFEBLN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000018190575 556686089 /nfs/dbraw/zinc/68/60/89/556686089.db2.gz ZPUKWJDDNSPWDW-WXVFVKJXSA-N 0 2 428.470 2.938 40 30 IFEBLN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC(=O)OC ZINC000408782121 556854777 /nfs/dbraw/zinc/85/47/77/556854777.db2.gz HRGSAORTMMEFLU-CPNJWEJPSA-N 0 2 434.448 2.942 40 30 IFEBLN C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408802402 556859387 /nfs/dbraw/zinc/85/93/87/556859387.db2.gz ZULFZGMSMIUIOZ-LDADJPATSA-N 0 2 436.420 2.713 40 30 IFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl ZINC000408808696 556861616 /nfs/dbraw/zinc/86/16/16/556861616.db2.gz NAFQYKHDCTUMTQ-LFIBNONCSA-N 0 2 438.823 2.805 40 30 IFEBLN C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)NC1=S ZINC000408902089 556882513 /nfs/dbraw/zinc/88/25/13/556882513.db2.gz FTFCQRLVUMPQEP-XBXARRHUSA-N 0 2 446.120 2.730 40 30 IFEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000408939433 556896448 /nfs/dbraw/zinc/89/64/48/556896448.db2.gz MNAXGZPPDOJBCZ-LFIBNONCSA-N 0 2 425.784 2.927 40 30 IFEBLN COC1CCN(C(=O)c2csc(Nc3nccc([C@H]4CCCN(CC#N)C4)n3)n2)CC1 ZINC000585294289 557233040 /nfs/dbraw/zinc/23/30/40/557233040.db2.gz PGCHSIWXVJUDMU-HNNXBMFYSA-N 0 2 441.561 2.631 40 30 IFEBLN COC1CCN(C(=O)c2csc(Nc3nccc([C@@H]4CCCN(CC#N)C4)n3)n2)CC1 ZINC000585294291 557233816 /nfs/dbraw/zinc/23/38/16/557233816.db2.gz PGCHSIWXVJUDMU-OAHLLOKOSA-N 0 2 441.561 2.631 40 30 IFEBLN C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3(c4ccccc4NC3=O)N3CCC[C@@H]23)cc1OC ZINC000408568913 555912313 /nfs/dbraw/zinc/91/23/13/555912313.db2.gz VEBBCLCKVOSRRS-ZFIHGSKBSA-N 0 2 433.464 2.762 40 30 IFEBLN Brc1ccc(C=N[N-]c2nc(Nc3ccccc3)nc(N3CCOCC3)[nH+]2)o1 ZINC000408725310 556154895 /nfs/dbraw/zinc/15/48/95/556154895.db2.gz FAINJLWYTMYMEQ-UDWIEESQSA-N 0 2 444.293 2.675 40 30 IFEBLN C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000408801144 556858506 /nfs/dbraw/zinc/85/85/06/556858506.db2.gz RPMVWLDHXPGUHX-SFQUDFHCSA-N 0 2 438.823 2.805 40 30 IFEBLN C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O ZINC000408801989 556858951 /nfs/dbraw/zinc/85/89/51/556858951.db2.gz XOMUDLJSGYVUFW-LFIBNONCSA-N 0 2 441.237 2.833 40 30 IFEBLN C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)s1 ZINC000223852905 557372957 /nfs/dbraw/zinc/37/29/57/557372957.db2.gz JNGBQEDVKSJTIW-UHFFFAOYSA-N 0 2 440.572 2.862 40 30 IFEBLN CCOc1cc(C=C2SC(=N)C(c3nnc(CC)s3)=C2O)ccc1OCC(N)=O ZINC000034771739 569262044 /nfs/dbraw/zinc/26/20/44/569262044.db2.gz ZFFKJDLSWLBJIV-MWOTXQIQSA-N 0 2 432.527 2.781 40 30 IFEBLN N#Cc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409288043 569287526 /nfs/dbraw/zinc/28/75/26/569287526.db2.gz CCHVDFAWBCRJNE-OYRHEFFESA-N 0 2 440.411 2.883 40 30 IFEBLN CCOCCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN(CC#N)C3)n2)n1 ZINC000585293756 557232570 /nfs/dbraw/zinc/23/25/70/557232570.db2.gz LVSPCXHHSRDISN-HNNXBMFYSA-N 0 2 429.550 2.536 40 30 IFEBLN CC(C)OCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1 ZINC000585294099 557233953 /nfs/dbraw/zinc/23/39/53/557233953.db2.gz OAUXDFKQZOBEIP-OAHLLOKOSA-N 0 2 429.550 2.534 40 30 IFEBLN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@]3(C)[C@@H]2S(=O)(=O)C[C@H]3[N+](=O)[O-])cc1 ZINC000043753768 557347033 /nfs/dbraw/zinc/34/70/33/557347033.db2.gz PZWJJSKOXSLOOY-FKPGQJDZSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@H]23)cc1 ZINC000043753768 557347038 /nfs/dbraw/zinc/34/70/38/557347038.db2.gz PZWJJSKOXSLOOY-FKPGQJDZSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccccc1CNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408537978 555782940 /nfs/dbraw/zinc/78/29/40/555782940.db2.gz YAPDPBMSAIMSKP-ZGFXFUDXSA-N 0 2 430.258 2.928 40 30 IFEBLN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br ZINC000408797041 556857267 /nfs/dbraw/zinc/85/72/67/556857267.db2.gz FMMMBCNZMCSUFE-XNTDXEJSSA-N 0 2 441.237 2.833 40 30 IFEBLN COC1CCN(C(=O)c2csc(Nc3nccc([C@H]4CCCN4CC#N)n3)n2)CC1 ZINC000585292748 557230053 /nfs/dbraw/zinc/23/00/53/557230053.db2.gz AAZLTMIFBBOYOY-QGZVFWFLSA-N 0 2 427.534 2.588 40 30 IFEBLN CCOCCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN(CC#N)C3)n2)n1 ZINC000585293758 557232532 /nfs/dbraw/zinc/23/25/32/557232532.db2.gz LVSPCXHHSRDISN-OAHLLOKOSA-N 0 2 429.550 2.536 40 30 IFEBLN N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NCc4ccccn4)cs3)n2)C1 ZINC000585295046 557270126 /nfs/dbraw/zinc/27/01/26/557270126.db2.gz YIAYWSIIGYLIIL-OAHLLOKOSA-N 0 2 434.529 2.705 40 30 IFEBLN N#Cc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)cc1 ZINC000409300859 569287468 /nfs/dbraw/zinc/28/74/68/569287468.db2.gz AQFZOUPSWZUSNV-OYRHEFFESA-N 0 2 440.411 2.883 40 30 IFEBLN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCc1ccccc1 ZINC000408527997 555724650 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IFEBLN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)[C@H]([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000043753770 557347061 /nfs/dbraw/zinc/34/70/61/557347061.db2.gz PZWJJSKOXSLOOY-IGGJEDBVSA-N 0 2 435.498 2.653 40 30 IFEBLN COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)O[C@@]3(C)C([N+](=O)[O-])CS(=O)(=O)[C@@H]23)cc1 ZINC000043753770 557347067 /nfs/dbraw/zinc/34/70/67/557347067.db2.gz PZWJJSKOXSLOOY-IGGJEDBVSA-N 0 2 435.498 2.653 40 30 IFEBLN CC[NH+]=C(Nc1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008396193 568793206 /nfs/dbraw/zinc/79/32/06/568793206.db2.gz ZZYDNTMHJLFGCZ-KRWDZBQOSA-N 0 2 441.465 2.776 40 30 IFEBLN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OC ZINC000408800290 556858046 /nfs/dbraw/zinc/85/80/46/556858046.db2.gz LOJZHBSOYJVXQU-SFQUDFHCSA-N 0 2 436.420 2.713 40 30 IFEBLN C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O ZINC000408802912 556859619 /nfs/dbraw/zinc/85/96/19/556859619.db2.gz JCEXPPJFNZDSAH-CPNJWEJPSA-N 0 2 448.431 2.550 40 30 IFEBLN 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