PC-Compounds ::= { { id { id cid 66842822 }, 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 { o, o, n, 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, h, h, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 14, 23, 14, 15, 39, 13, 16, 40, 22, 23, 49, 27, 29, 8, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 12, 13, 14, 15, 38, 17, 18, 19, 41, 20, 42, 21, 23, 21, 43, 44, 24, 45, 46, 25, 47, 48, 26, 27, 28, 50, 51, 29, 52, 53 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 133263, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 17909, 10, -4 }, { 13891, 10, -4 }, { 13891, 10, -4 }, { 17909, 10, -4 }, { 33107, 10, -4 }, { 25124, 10, -4 }, { 25124, 10, -4 }, { 33107, 10, -4 }, { 6069, 10, -3 }, { 6069, 10, -3 }, { 41291, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 7801, 10, -3 }, { 94637, 10, -4 }, { 102607, 10, -4 }, { 111267, 10, -4 }, { 103297, 10, -4 }, { 89962, 10, -4 }, { 110573, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 138632, 10, -4 } }, y { { -3, 10, 0 }, { -0, 10, 0 }, { -15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -4792, 10, -4 }, { -15208, 10, -4 }, { 347, 10, -4 }, { -20347, 10, -4 }, { -5, 10, -1 }, { -15, 10, -1 }, { 0, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { -0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -0, 10, 0 }, { 1045, 10, -4 }, { -5853, 10, -4 }, { -14147, 10, -4 }, { -21045, 10, -4 }, { 5044, 10, -4 }, { 5137, 10, -4 }, { -25137, 10, -4 }, { -25044, 10, -4 }, { -19, 10, -2 }, { -181, 10, -2 }, { 131, 10, -2 }, { 38, 10, -2 }, { 281, 10, -2 }, { 362, 10, -2 }, { 281, 10, -2 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 212, 10, -2 }, { -31, 10, -2 }, { 212, 10, -2 }, { -112, 10, -2 }, { -31, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 11, 11, 12, 13, 16, 16, 17, 18, 19, 20, 25, 25, 26, 28 }, aid2 { 14, 15, 27, 29, 12, 13, 14, 15, 17, 18, 19, 20, 21, 21, 26, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 684, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C40 8100000000000081C000001E00100000000C08C19A043CC092C81000A802357754008280203502 2008D8A13864D80820F2C09591842108609600C8C9871C88808E00000040000000000000008000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N- [2-(3-pyridyl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N- [2-(3-pyridinyl)ethyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)am ino]-N-(2-pyridin-3-ylethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N- (2-pyridin-3-ylethyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1-oxidanylidene-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl )amino]-N-(2-pyridin-3-ylethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(1-keto-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)amino]-N -[2-(3-pyridyl)ethyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H24N4O2/c28-22(25-12-10-16-5-4-11-24-14-16)17- 6-3-7-18(13-17)27-21-15-26-23(29)20-9-2-1-8-19(20)21/h3-7,11,13-15,27H,1-2,8-1 0,12H2,(H,25,28)(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XFDFILJOHPTWNF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "388.18992602" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC2=C(C1)C(=CNC2=O)NC3=CC=CC(=C3)C(=O)NCCC4=CN=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 831, 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 "388.18992602" } }, count { heavy-atom 29, 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 } } }