PC-Compounds ::= { { id { id cid 49790772 }, 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, 53 }, element { cl, cl, o, o, 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, c, h, h, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 23, 26, 11, 12, 7, 9, 12, 11, 15, 41, 8, 10, 11, 9, 32, 33, 34, 35, 36, 37, 38, 13, 14, 39, 40, 16, 17, 18, 19, 20, 42, 21, 43, 23, 44, 24, 45, 22, 46, 22, 47, 25, 26, 26, 48, 27, 28, 29, 49, 30, 50, 31, 51, 31, 52, 53 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 8, bottom 10, below 11, parity any, type tetrahedral } }, 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, 53 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 62711, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 35981, 10, -4 }, { 35981, 10, -4 }, { 55981, 10, -4 }, { 45981, 10, -4 }, { 53052, 10, -4 }, { 50464, 10, -4 }, { 57535, 10, -4 }, { 3732, 10, -3 }, { 67194, 10, -4 }, { 54946, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 74265, 10, -4 }, { 62018, 10, -4 }, { 71677, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 78748, 10, -4 }, { 3732, 10, -3 }, { 7616, 10, -3 }, { 88407, 10, -4 }, { 83231, 10, -4 }, { 95478, 10, -4 }, { 9289, 10, -3 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 46908, 10, -4 }, { 44844, 10, -4 }, { 31951, 10, -4 }, { 68799, 10, -4 }, { 48958, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 80254, 10, -4 }, { 60413, 10, -4 }, { 5135, 10, -3 }, { 70171, 10, -4 }, { 90012, 10, -4 }, { 81626, 10, -4 }, { 101467, 10, -4 }, { 97274, 10, -4 } }, y { { -53372, 10, -4 }, { -63372, 10, -4 }, { -23372, 10, -4 }, { 611, 10, -3 }, { 1628, 10, -4 }, { -23372, 10, -4 }, { -8372, 10, -4 }, { -8372, 10, -4 }, { 1628, 10, -4 }, { -8372, 10, -4 }, { -18372, 10, -4 }, { 8699, 10, -4 }, { 18358, 10, -4 }, { 25429, 10, -4 }, { -33372, 10, -4 }, { 22841, 10, -4 }, { 35088, 10, -4 }, { -38372, 10, -4 }, { -38372, 10, -4 }, { 29912, 10, -4 }, { 42159, 10, -4 }, { 39571, 10, -4 }, { -48372, 10, -4 }, { -48372, 10, -4 }, { 46642, 10, -4 }, { -53372, 10, -4 }, { 56301, 10, -4 }, { 44054, 10, -4 }, { 63372, 10, -4 }, { 51125, 10, -4 }, { 60784, 10, -4 }, { -8372, 10, -4 }, { -14572, 10, -4 }, { 7828, 10, -4 }, { 1628, 10, -4 }, { -14572, 10, -4 }, { -8372, 10, -4 }, { -2172, 10, -4 }, { 23437, 10, -4 }, { 15738, 10, -4 }, { -20272, 10, -4 }, { 16852, 10, -4 }, { 36693, 10, -4 }, { -35272, 10, -4 }, { -35272, 10, -4 }, { 28307, 10, -4 }, { 48148, 10, -4 }, { -51472, 10, -4 }, { 57906, 10, -4 }, { 38065, 10, -4 }, { 69361, 10, -4 }, { 4952, 10, -3 }, { 65168, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 14, 14, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24, 25, 25, 27, 28, 29, 30 }, aid2 { 10, 16, 17, 18, 19, 20, 21, 23, 24, 22, 22, 26, 26, 27, 28, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 645, 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 "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07B30000600000000000000000000005800000000003060 C0000000000000015000001E02100000000C8AC1982432C083C000008802255250008200002107 00088A41886688086032C197B1942008609600C8C8071C88C08EC0004000020000048000800004 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)acety l]azetidine-2-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3,4-dichlorophenyl)-2-methyl-1-[1-oxo-2-(4-phenylphenyl )ethyl]-2-azetidinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylpheny l)acetyl]azetidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)acety l]azetidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)ethan oyl]azetidine-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-(3,4-dichlorophenyl)-2-methyl-1-[2-(4-phenylphenyl)acety l]azetidine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H22Cl2N2O2/c1-25(24(31)28-20-11-12-21(26)22(27 )16-20)13-14-29(25)23(30)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-12,16H,13-15H 2,1H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MHJPYGMIISTJHR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.1058333" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H22Cl2N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC(=C(C=C4 )Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CCN1C(=O)CC2=CC=C(C=C2)C3=CC=CC=C3)C(=O)NC4=CC(=C(C=C4 )Cl)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 494, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.1058333" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }