PC-Compounds ::= { { id { id cid 1254872 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { cl, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 15, 14, 17, 25, 24, 27, 23, 9, 10, 13, 11, 12, 14, 20, 23, 45, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 16, 17, 18, 19, 41, 21, 20, 42, 20, 43, 22, 44, 25, 46, 24, 28, 47, 27, 28, 29, 30, 48, 31, 49, 32, 50, 32, 51, 52 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 97619, 10, -4 }, { 142619, 10, -4 }, { 152564, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 107619, 10, -4 }, { 127619, 10, -4 }, { 67619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 97619, 10, -4 }, { 137619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 142619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 138551, 10, -4 }, { 145983, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 154643, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 113695, 10, -4 }, { 106793, 10, -4 }, { 106793, 10, -4 }, { 113695, 10, -4 }, { 128445, 10, -4 }, { 121542, 10, -4 }, { 121542, 10, -4 }, { 128445, 10, -4 }, { 95719, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 132487, 10, -4 }, { 64519, 10, -4 }, { 145335, 10, -4 }, { 160307, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 20234, 10, -4 }, { 11574, 10, -4 }, { -6792, 10, -4 }, { 3526, 10, -4 }, { 20234, 10, -4 }, { 2913, 10, -4 }, { 2913, 10, -4 }, { 2913, 10, -4 }, { 11574, 10, -4 }, { -5747, 10, -4 }, { 11574, 10, -4 }, { -5747, 10, -4 }, { 2913, 10, -4 }, { 2913, 10, -4 }, { 11574, 10, -4 }, { -5747, 10, -4 }, { -5747, 10, -4 }, { 11574, 10, -4 }, { -5747, 10, -4 }, { 2913, 10, -4 }, { -14882, 10, -4 }, { -21574, 10, -4 }, { 11574, 10, -4 }, { 11574, 10, -4 }, { -16574, 10, -4 }, { 16574, 10, -4 }, { 6574, 10, -4 }, { 19621, 10, -4 }, { 21574, 10, -4 }, { 1574, 10, -4 }, { 16574, 10, -4 }, { 6574, 10, -4 }, { 17679, 10, -4 }, { 13694, 10, -4 }, { -7867, 10, -4 }, { -11853, 10, -4 }, { 13694, 10, -4 }, { 17679, 10, -4 }, { -11853, 10, -4 }, { -7867, 10, -4 }, { -11116, 10, -4 }, { 16943, 10, -4 }, { -11116, 10, -4 }, { -16171, 10, -4 }, { -2456, 10, -4 }, { -2774, 10, -3 }, { -19095, 10, -4 }, { 25514, 10, -4 }, { 27774, 10, -4 }, { -4626, 10, -4 }, { 19674, 10, -4 }, { 3474, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 13, 13, 15, 16, 17, 18, 19, 21, 22, 24, 26, 26, 26, 27, 29, 30, 31 }, aid2 { 17, 25, 24, 27, 15, 16, 18, 19, 21, 20, 20, 22, 25, 28, 27, 28, 29, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 686, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B38000400000000000000000000000001224000003C60 8000000000004801FC00001E02100000000C0EE1982630C6C3C004408802AD52D0028208002527 00088801CE6EC80E6632C5B7BFD73928E4D611D8E98798DFA2EE00008000020800100001000004 100020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]b enzofuran-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloro-4-[4-[2-furanyl(oxo)methyl]-1-piperazinyl]phen yl]-2-benzofurancarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]p henyl]-1-benzofuran-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]- 1-benzofuran-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloranyl-4-[4-(furan-2-ylcarbonyl)piperazin-1-yl]phe nyl]-1-benzofuran-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[3-chloro-4-[4-(2-furoyl)piperazino]phenyl]coumarilamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H20ClN3O4/c25-18-15-17(26-23(29)22-14-16-4-1-2 -5-20(16)32-22)7-8-19(18)27-9-11-28(12-10-27)24(30)21-6-3-13-31-21/h1-8,13-15H ,9-12H2,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LSOHJJMBUWNBFH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.1142338" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H20ClN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)Cl)C(=O)C5= CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCN1C2=C(C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3)Cl)C(=O)C5= CC=CO5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 789, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "449.1142338" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }