smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N ZINC000000658660 551514562 /nfs/dbraw/zinc/51/45/62/551514562.db2.gz DIDYBYPYAYZCRW-LZYBPNLTSA-N -1 1 547.374 3.397 50 30 KGEAMM C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)[N-]C1=S ZINC000002168894 551782163 /nfs/dbraw/zinc/78/21/63/551782163.db2.gz LEEMPMFCPUCAAB-CXUHLZMHSA-N -1 1 548.390 3.427 50 30 KGEAMM CN(C(=O)[N-]S(=O)(=O)c1ccccc1Cl)c1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 ZINC000002831370 1059010946 /nfs/dbraw/zinc/01/09/46/1059010946.db2.gz PAZQDMAXXTXVHU-UHFFFAOYSA-N -1 1 523.799 3.146 50 30 KGEAMM CN(C([O-])=NS(=O)(=O)c1ccccc1Cl)c1nc(OCC(F)(F)F)nc(OCC(F)(F)F)n1 ZINC000002831370 1059010922 /nfs/dbraw/zinc/01/09/22/1059010922.db2.gz PAZQDMAXXTXVHU-UHFFFAOYSA-N -1 1 523.799 3.146 50 30 KGEAMM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000006141675 552542978 /nfs/dbraw/zinc/54/29/78/552542978.db2.gz RFUMTYTXWQRTNL-INIZCTEOSA-N -1 1 507.524 3.314 50 30 KGEAMM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)Nc1ccc(C#N)cc1 ZINC000006141677 552542966 /nfs/dbraw/zinc/54/29/66/552542966.db2.gz RFUMTYTXWQRTNL-MRXNPFEDSA-N -1 1 507.524 3.314 50 30 KGEAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)s1 ZINC000012630790 553405521 /nfs/dbraw/zinc/40/55/21/553405521.db2.gz PZCOPODZFBODPL-HXUWFJFHSA-N -1 1 527.647 3.197 50 30 KGEAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)c2)s1 ZINC000012630794 553405502 /nfs/dbraw/zinc/40/55/02/553405502.db2.gz PZCOPODZFBODPL-FQEVSTJZSA-N -1 1 527.647 3.197 50 30 KGEAMM C=CCc1ccccc1OCCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000013895703 553494736 /nfs/dbraw/zinc/49/47/36/553494736.db2.gz GXBVFNORODETCA-UHFFFAOYSA-N -1 1 501.333 3.393 50 30 KGEAMM C=CCc1ccccc1OCCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000013895703 553494735 /nfs/dbraw/zinc/49/47/35/553494735.db2.gz GXBVFNORODETCA-UHFFFAOYSA-N -1 1 501.333 3.393 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1 ZINC000013940447 553496319 /nfs/dbraw/zinc/49/63/19/553496319.db2.gz BZFPBORMLJPUFE-SCWWFSKWSA-N -1 1 505.936 3.363 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Cl)c1OC(=O)c1ccc(OC)cc1 ZINC000013940448 553496279 /nfs/dbraw/zinc/49/62/79/553496279.db2.gz BZFPBORMLJPUFE-PKOLSWDWSA-N -1 1 505.936 3.363 50 30 KGEAMM O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c(=O)[n-]c(SCN3CCOCC3)nc1N2 ZINC000020133558 553592365 /nfs/dbraw/zinc/59/23/65/553592365.db2.gz WAZFHHAMNRLNDV-QGZVFWFLSA-N -1 1 503.422 3.479 50 30 KGEAMM O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(=O)[n-]c(SCN3CCOCC3)nc1N2 ZINC000020133562 553592344 /nfs/dbraw/zinc/59/23/44/553592344.db2.gz WAZFHHAMNRLNDV-KRWDZBQOSA-N -1 1 503.422 3.479 50 30 KGEAMM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3[nH]c2=O)cc1OC ZINC000020177013 553602746 /nfs/dbraw/zinc/60/27/46/553602746.db2.gz OFRKNKCVUVYBFM-XLNRJJMWSA-N -1 1 513.554 3.192 50 30 KGEAMM COc1ccc([C@H]2c3c(=O)[n-]c(SCCN4CCOCC4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020181718 553604295 /nfs/dbraw/zinc/60/42/95/553604295.db2.gz NVGDOUUBGVJERH-OAQYLSRUSA-N -1 1 526.659 3.412 50 30 KGEAMM COc1ccc([C@@H]2c3c(=O)[n-]c(SCCN4CCOCC4)nc3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000020181721 553604214 /nfs/dbraw/zinc/60/42/14/553604214.db2.gz NVGDOUUBGVJERH-NRFANRHFSA-N -1 1 526.659 3.412 50 30 KGEAMM COc1cc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC ZINC000020309335 553636820 /nfs/dbraw/zinc/63/68/20/553636820.db2.gz BXIGYPWJPOEDCU-DEOSSOPVSA-N -1 1 526.586 3.027 50 30 KGEAMM COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC ZINC000020309338 553636834 /nfs/dbraw/zinc/63/68/34/553636834.db2.gz BXIGYPWJPOEDCU-XMMPIXPASA-N -1 1 526.586 3.027 50 30 KGEAMM CCOc1ccc([C@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000020310430 553637134 /nfs/dbraw/zinc/63/71/34/553637134.db2.gz SKNAOZVNPQPHQG-VWLOTQADSA-N -1 1 510.587 3.409 50 30 KGEAMM CCOc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000020310433 553637269 /nfs/dbraw/zinc/63/72/69/553637269.db2.gz SKNAOZVNPQPHQG-RUZDIDTESA-N -1 1 510.587 3.409 50 30 KGEAMM COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000027552002 553834719 /nfs/dbraw/zinc/83/47/19/553834719.db2.gz JUDYSKIKFRGNPR-YJCKXXIQSA-N -1 1 506.334 3.073 50 30 KGEAMM COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000027552006 553834675 /nfs/dbraw/zinc/83/46/75/553834675.db2.gz JUDYSKIKFRGNPR-CPHRPENTSA-N -1 1 506.334 3.073 50 30 KGEAMM O=[N+]([O-])c1cc(C=NN=c2nc(Nc3cccc(Br)c3)[nH]c(N3CCOCC3)n2)ccc1[O-] ZINC000032923244 553876549 /nfs/dbraw/zinc/87/65/49/553876549.db2.gz VKCZYIGYLGCPKL-UUYOSTAYSA-N -1 1 515.328 3.274 50 30 KGEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000038140050 554262580 /nfs/dbraw/zinc/26/25/80/554262580.db2.gz OHKFTGWDTBIWFK-HXUWFJFHSA-N -1 1 525.539 3.426 50 30 KGEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000038140052 554262558 /nfs/dbraw/zinc/26/25/58/554262558.db2.gz OHKFTGWDTBIWFK-FQEVSTJZSA-N -1 1 525.539 3.426 50 30 KGEAMM CCOc1c(C)c([O-])c2c3c1C(=O)O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)NC(=C[C@]31OCC(=O)O1)C2=O ZINC000085907422 553692005 /nfs/dbraw/zinc/69/20/05/553692005.db2.gz SIOBTMKTAJLAPU-ATHBGOKUSA-N -1 1 755.814 3.421 50 30 KGEAMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)N=C([O-])N[C@@H]2CCC[C@H](O)C2)cc1 ZINC000095619124 553705967 /nfs/dbraw/zinc/70/59/67/553705967.db2.gz VFBAJFAMXTVSQA-MSOLQXFVSA-N -1 1 510.012 3.392 50 30 world KGEAMM COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H]2CCC[C@H](O)C2)cc1 ZINC000095619124 553705964 /nfs/dbraw/zinc/70/59/64/553705964.db2.gz VFBAJFAMXTVSQA-MSOLQXFVSA-N -1 1 510.012 3.392 50 30 world KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097957921 553849497 /nfs/dbraw/zinc/84/94/97/553849497.db2.gz CUSGXWDNCMFDIO-HPMPDSITSA-N -1 1 570.443 3.320 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097957922 553849457 /nfs/dbraw/zinc/84/94/57/553849457.db2.gz CUSGXWDNCMFDIO-TVSCDJBNSA-N -1 1 570.443 3.320 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097958570 553855894 /nfs/dbraw/zinc/85/58/94/553855894.db2.gz MFAQBEXUTPKDNI-HPMPDSITSA-N -1 1 617.443 3.162 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000097958571 553855864 /nfs/dbraw/zinc/85/58/64/553855864.db2.gz MFAQBEXUTPKDNI-TVSCDJBNSA-N -1 1 617.443 3.162 50 30 KGEAMM C=CCn1c([O-])c(C(=O)C=Cc2c(CCN(C)C(=O)c3ccccc3Cl)cc3c(c2OC)OCO3)c(=O)[nH]c1=O ZINC000097968417 553932375 /nfs/dbraw/zinc/93/23/75/553932375.db2.gz NNXKOYZTPNOULY-MDZDMXLPSA-N -1 1 567.982 3.030 50 30 KGEAMM [O-]c1c(I)cc(I)cc1C=NN1C(=S)N=NC1c1[nH]nc2c1CCC2 ZINC000097969833 553945431 /nfs/dbraw/zinc/94/54/31/553945431.db2.gz NPTJFBDTNPKUNG-NGYBGAFCSA-N -1 1 578.177 3.243 50 30 KGEAMM CN1CCN(c2nc(=NN=Cc3cc([N+](=O)[O-])cc(Br)c3[O-])nc(Nc3ccc([N+](=O)[O-])cc3)[nH]2)CC1 ZINC000100028309 554184149 /nfs/dbraw/zinc/18/41/49/554184149.db2.gz GMVUYQCBGCQNJY-FSJBWODESA-N -1 1 573.368 3.098 50 30 KGEAMM N=C(N)NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2F)cc1 ZINC000100257860 554264957 /nfs/dbraw/zinc/26/49/57/554264957.db2.gz MMUPNFDLRJKKHE-HXUWFJFHSA-N -1 1 528.949 3.434 50 30 KGEAMM N=C(N)NS(=O)(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000100257867 554265014 /nfs/dbraw/zinc/26/50/14/554265014.db2.gz MMUPNFDLRJKKHE-FQEVSTJZSA-N -1 1 528.949 3.434 50 30 KGEAMM COc1ccc(C(=O)Oc2c(Br)cc(/C=N\N=C3/NC(=O)C(CC(=O)[O-])S3)cc2OC)cc1 ZINC000100733663 554460769 /nfs/dbraw/zinc/46/07/69/554460769.db2.gz DWEBNNYIEBLATF-VYPBGABDSA-N -1 1 536.360 3.082 50 30 KGEAMM COc1ccc(C(=O)Oc2c(Br)cc(/C=N\N=C3/NC(=O)C(CC(=O)[O-])S3)cc2OC)cc1 ZINC000100733667 554460888 /nfs/dbraw/zinc/46/08/88/554460888.db2.gz DWEBNNYIEBLATF-GENGVREBSA-N -1 1 536.360 3.082 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Br)c1OC(=O)c1ccc(OC)cc1 ZINC000100733672 554460819 /nfs/dbraw/zinc/46/08/19/554460819.db2.gz DXVFNPPWCPXTKU-PKOLSWDWSA-N -1 1 550.387 3.472 50 30 KGEAMM CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc(Br)c1OC(=O)c1ccc(OC)cc1 ZINC000100733676 554460786 /nfs/dbraw/zinc/46/07/86/554460786.db2.gz DXVFNPPWCPXTKU-SCWWFSKWSA-N -1 1 550.387 3.472 50 30 KGEAMM COc1cc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc(Br)c1O ZINC000100748633 554466024 /nfs/dbraw/zinc/46/60/24/554466024.db2.gz SSUKCSANOVXGAU-KIBLKLHPSA-N -1 1 547.797 3.058 50 30 KGEAMM CCOc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N ZINC000101724744 554832757 /nfs/dbraw/zinc/83/27/57/554832757.db2.gz DIDYBYPYAYZCRW-PXNMLYILSA-N -1 1 547.374 3.397 50 30 KGEAMM C=CCN1C(=O)/C(=C\c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)[N-]C1=S ZINC000101729877 554833203 /nfs/dbraw/zinc/83/32/03/554833203.db2.gz LEEMPMFCPUCAAB-SXGWCWSVSA-N -1 1 548.390 3.427 50 30 KGEAMM O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCCCCCCO)C(F)(F)F ZINC000102055352 554872597 /nfs/dbraw/zinc/87/25/97/554872597.db2.gz RRYQNJWGNWIOEA-INIZCTEOSA-N -1 1 554.422 3.432 50 30 KGEAMM O=C([N-]CCCCCCO)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCCCCCCO)C(F)(F)F ZINC000102055355 554872613 /nfs/dbraw/zinc/87/26/13/554872613.db2.gz RRYQNJWGNWIOEA-MRXNPFEDSA-N -1 1 554.422 3.432 50 30 KGEAMM COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000102314453 554910762 /nfs/dbraw/zinc/91/07/62/554910762.db2.gz IIVGYKPMXKNDCI-UHFFFAOYSA-N -1 1 530.006 3.431 50 30 KGEAMM COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000102619472 554986095 /nfs/dbraw/zinc/98/60/95/554986095.db2.gz ASQIYMHKNGEHBW-YDJIHCHBSA-N -1 1 525.539 3.270 50 30 KGEAMM COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C([O-])C(=O)N2c2nnc(C)s2)cc(OC)c1OC ZINC000102619479 554986074 /nfs/dbraw/zinc/98/60/74/554986074.db2.gz ASQIYMHKNGEHBW-NHFXJNLRSA-N -1 1 525.539 3.270 50 30 KGEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102884909 555114806 /nfs/dbraw/zinc/11/48/06/555114806.db2.gz AREWMDOODGRNJT-YDJIHCHBSA-N -1 1 550.545 3.422 50 30 KGEAMM COC(=O)c1sc(N2C(=O)C([O-])=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C ZINC000102884911 555114837 /nfs/dbraw/zinc/11/48/37/555114837.db2.gz AREWMDOODGRNJT-NHFXJNLRSA-N -1 1 550.545 3.422 50 30 KGEAMM COc1cc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000102889491 555123721 /nfs/dbraw/zinc/12/37/21/555123721.db2.gz SXNYTZALQSGBIO-JBCNATCCSA-N -1 1 559.394 3.437 50 30 KGEAMM COc1cc([C@H]2C(C(=O)c3ccc(Br)cc3)=C([O-])C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O ZINC000102889493 555123744 /nfs/dbraw/zinc/12/37/44/555123744.db2.gz SXNYTZALQSGBIO-MRJHHRETSA-N -1 1 559.394 3.437 50 30 KGEAMM Oc1ccc(C=Nn2nc3c(n2)c(=[NH+][N-]c2ccccc2)c2nn(N=Cc4ccc(O)cc4O)[n-]c-2c3N=Nc2ccccc2)c(O)c1 ZINC000150512863 1060025818 /nfs/dbraw/zinc/02/58/18/1060025818.db2.gz GJDPVIFOHMNGGL-CRIOPQGYSA-N -1 1 640.624 3.499 50 30 KGEAMM N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C([O-])=CC(=O)c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000198713994 571568670 /nfs/dbraw/zinc/56/86/70/571568670.db2.gz CAXWSJNSVZLXRH-UHFFFAOYSA-N -1 1 508.446 3.465 50 30 KGEAMM CCOc1c(C)c([O-])c2c3c1C(=O)O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)C(=O)NC(=C[C@@]31OCC(=O)O1)C2=O ZINC000253387675 572282656 /nfs/dbraw/zinc/28/26/56/572282656.db2.gz SIOBTMKTAJLAPU-DRAUEVGCSA-N -1 1 755.814 3.421 50 30 KGEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H](CC(=O)[O-])c3ccccc3)C1=O)O2 ZINC000253400297 572284956 /nfs/dbraw/zinc/28/49/56/572284956.db2.gz DUNWEZYMGKOWQJ-QVWVQSBGSA-N -1 1 505.523 3.417 50 30 KGEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H](CC(=O)[O-])c3ccccc3)C1=O)O2 ZINC000253400300 572284973 /nfs/dbraw/zinc/28/49/73/572284973.db2.gz DUNWEZYMGKOWQJ-UFPHDQMSSA-N -1 1 505.523 3.417 50 30 KGEAMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000253498341 572292499 /nfs/dbraw/zinc/29/24/99/572292499.db2.gz KCTBPHHYESJCDU-BTRWLOMLSA-N -1 1 544.597 3.084 50 30 KGEAMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000253498341 572292498 /nfs/dbraw/zinc/29/24/98/572292498.db2.gz KCTBPHHYESJCDU-BTRWLOMLSA-N -1 1 544.597 3.084 50 30 KGEAMM CCCCCCCCOc1cc([O-])c2c(=O)c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc2c1 ZINC000253498342 572292491 /nfs/dbraw/zinc/29/24/91/572292491.db2.gz KCTBPHHYESJCDU-FEBBAWHISA-N -1 1 544.597 3.084 50 30 KGEAMM CCCCCCCCOc1cc(=O)c2c([O-])c(-c3ccc(O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)cc3)coc-2c1 ZINC000253498342 572292490 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