PC-Compounds ::= { { id { id cid 9801743 }, 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 }, element { cl, cl, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25 }, aid2 { 23, 24, 18, 11, 18, 34, 14, 19, 35, 18, 20, 38, 17, 19, 9, 12, 13, 14, 26, 27, 11, 15, 16, 28, 29, 15, 30, 16, 31, 17, 32, 33, 36, 37, 21, 22, 24, 39, 23, 40, 25, 25, 41 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64347, 10, -4 }, { 3732, 10, -3 }, { 79128, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 74128, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 59739, 10, -4 }, { 73726, 10, -4 }, { 7665, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { -54547, 10, -4 }, { -54547, 10, -4 }, { -24547, 10, -4 }, { -9547, 10, -4 }, { 50398, 10, -4 }, { -24547, 10, -4 }, { 43817, 10, -4 }, { 25453, 10, -4 }, { 35453, 10, -4 }, { 5453, 10, -4 }, { -4547, 10, -4 }, { 20453, 10, -4 }, { 20453, 10, -4 }, { 40453, 10, -4 }, { 10453, 10, -4 }, { 10453, 10, -4 }, { 36386, 10, -4 }, { -19547, 10, -4 }, { 52477, 10, -4 }, { -34547, 10, -4 }, { -39547, 10, -4 }, { -39547, 10, -4 }, { -49547, 10, -4 }, { -49547, 10, -4 }, { -54547, 10, -4 }, { 41279, 10, -4 }, { 34376, 10, -4 }, { -10373, 10, -4 }, { -347, 10, -3 }, { 23553, 10, -4 }, { 23553, 10, -4 }, { 7353, 10, -4 }, { 7353, 10, -4 }, { -6447, 10, -4 }, { 54547, 10, -4 }, { 30321, 10, -4 }, { 58141, 10, -4 }, { -21447, 10, -4 }, { -36447, 10, -4 }, { -36447, 10, -4 }, { -60747, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 10, 10, 12, 13, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 14, 19, 17, 19, 12, 13, 15, 16, 15, 16, 17, 21, 22, 24, 23, 25, 25 } } } } } }, 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 { 421, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07BA0000600000000000000000000000001600000003060 0000000000000001D000001E02100000000C0AC11E243DD096C99000A8033467740082802DB117 A009D980387688886822C19B9194200868960248C8271080C00E40000000028000008000000005 000000000000000000'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 "1-(3,5-dichlorophenyl)-3-[[4-(1H-imidazol-5-ylmethyl)pheny l]methyl]urea" }, { 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 "1-(3,5-dichlorophenyl)-3-[[4-(1H-imidazol-5-ylmethyl)pheny l]methyl]urea" }, { 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 "1-(3,5-dichlorophenyl)-3-[[4-(1H-imidazol-5-ylmethy l)phenyl]methyl]urea" }, { 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 "1-(3,5-dichlorophenyl)-3-[[4-(1H-imidazol-5-ylmethyl)pheny l]methyl]urea" }, { 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 "1-[3,5-bis(chloranyl)phenyl]-3-[[4-(1H-imidazol-5-ylmethyl )phenyl]methyl]urea" }, { 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 "1-(3,5-dichlorophenyl)-3-[4-(1H-imidazol-5-ylmethyl)benzyl ]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H16Cl2N4O/c19-14-6-15(20)8-16(7-14)24-18(25)22 -9-13-3-1-12(2-4-13)5-17-10-21-11-23-17/h1-4,6-8,10-11H,5,9H2,(H,21,23)(H2,22, 24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CXNCQFJNXQAFND-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 { 38, 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 "374.0701165" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H16Cl2N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "375.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)NC3=CC(=CC(=C3)Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1CC2=CN=CN2)CNC(=O)NC3=CC(=CC(=C3)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 "2021.10.14" }, value fval { 698, 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 "374.0701165" } }, count { heavy-atom 25, 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 -1 } } }