PC-Compounds ::= { { id { id cid 67288888 }, 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 }, element { o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 18, 18, 20, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 15, 21, 9, 13, 16, 12, 15, 33, 17, 19, 19, 20, 19, 21, 39, 21, 22, 40, 10, 11, 12, 28, 29, 14, 15, 30, 31, 14, 17, 32, 34, 35, 36, 18, 20, 37, 38, 23, 24, 25, 41, 26, 42, 27, 43, 27, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 3403, 10, -3 }, { 102988, 10, -4 }, { 52152, 10, -4 }, { 25369, 10, -4 }, { 72988, 10, -4 }, { 87988, 10, -4 }, { 87988, 10, -4 }, { 102988, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 57988, 10, -4 }, { 52152, 10, -4 }, { 3403, 10, -3 }, { 55259, 10, -4 }, { 67988, 10, -4 }, { 72988, 10, -4 }, { 82988, 10, -4 }, { 82988, 10, -4 }, { 97988, 10, -4 }, { 112988, 10, -4 }, { 117988, 10, -4 }, { 117988, 10, -4 }, { 127988, 10, -4 }, { 127988, 10, -4 }, { 132988, 10, -4 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 54078, 10, -4 }, { 2, 10, 0 }, { 49366, 10, -4 }, { 57185, 10, -4 }, { 61152, 10, -4 }, { 69888, 10, -4 }, { 86088, 10, -4 }, { 84888, 10, -4 }, { 99888, 10, -4 }, { 114888, 10, -4 }, { 114888, 10, -4 }, { 131088, 10, -4 }, { 131088, 10, -4 }, { 139188, 10, -4 } }, y { { 11456, 10, -4 }, { 116, 10, -4 }, { -16592, 10, -4 }, { -3544, 10, -4 }, { 116, 10, -4 }, { -8544, 10, -4 }, { 8776, 10, -4 }, { 17436, 10, -4 }, { -13544, 10, -4 }, { -18544, 10, -4 }, { -3544, 10, -4 }, { -13544, 10, -4 }, { -8544, 10, -4 }, { -497, 10, -4 }, { 1456, 10, -4 }, { -26097, 10, -4 }, { -8544, 10, -4 }, { -17204, 10, -4 }, { 116, 10, -4 }, { -17204, 10, -4 }, { 8776, 10, -4 }, { 17436, 10, -4 }, { 8776, 10, -4 }, { 26097, 10, -4 }, { 8776, 10, -4 }, { 26097, 10, -4 }, { 17436, 10, -4 }, { -23294, 10, -4 }, { -23294, 10, -4 }, { -12468, 10, -4 }, { -1937, 10, -3 }, { 5396, 10, -4 }, { -444, 10, -4 }, { -28023, 10, -4 }, { -3199, 10, -3 }, { -24171, 10, -4 }, { -22574, 10, -4 }, { -22574, 10, -4 }, { 14146, 10, -4 }, { 22806, 10, -4 }, { 3407, 10, -4 }, { 31466, 10, -4 }, { 3407, 10, -4 }, { 31466, 10, -4 }, { 17436, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 9, 11, 13, 17, 18, 22, 22, 23, 24, 25, 26 }, aid2 { 9, 13, 17, 19, 19, 20, 11, 14, 14, 18, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 552, 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 4 }, { 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 3 }, { 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 3 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C58 8000000000005801F000001E00100000000C08C19E043FD097CC1000A803357774008280293502 A009D8A13864D88868FAC0DDD1942588689702C8C9E71C89C09E00000000000000000000000000 000000000000000000'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 "1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin- 2-yl)pyrimidin-2-yl]-3-phenyl-urea" }, { 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 "1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin- 2-yl)-2-pyrimidinyl]-3-phenylurea" }, { 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 "1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]p yridin-2-yl)pyrimidin-2-yl]-3-phenylurea" }, { 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 "1-[4-(1-methyl-4-oxo-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin- 2-yl)pyrimidin-2-yl]-3-phenylurea" }, { 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 "1-[4-(1-methyl-4-oxidanylidene-6,7-dihydro-5H-pyrrolo[3,2- c]pyridin-2-yl)pyrimidin-2-yl]-3-phenyl-urea" }, { 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 "1-[4-(4-keto-1-methyl-6,7-dihydro-5H-pyrrolo[3,2-c]pyridin -2-yl)pyrimidin-2-yl]-3-phenyl-urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H18N6O2/c1-25-15-8-10-20-17(26)13(15)11-16(25) 14-7-9-21-18(23-14)24-19(27)22-12-5-3-2-4-6-12/h2-7,9,11H,8,10H2,1H3,(H,20,26) (H2,21,22,23,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTQUFEVZSUJXEW-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 { 9, 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 "362.14912384" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)NC4=CC=CC=C4)C(=O)NCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1C2=C(C=C1C3=NC(=NC=C3)NC(=O)NC4=CC=CC=C4)C(=O)NCC2" }, { 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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.14912384" } }, count { heavy-atom 27, 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 } } }