PC-Compounds ::= { { id { id cid 71063781 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 19, 5, 11, 12, 8, 10, 15, 21, 24, 6, 7, 8, 9, 10, 25, 26, 27, 28, 11, 13, 29, 30, 14, 17, 31, 32, 16, 33, 18, 34, 35, 36, 37, 18, 19, 20, 21, 38, 22, 23, 39, 40, 41, 42, 43, 24, 44, 45 }, order { double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 74308, 10, -4 }, { 48717, 10, -4 }, { 26663, 10, -4 }, { 22737, 10, -4 }, { 40627, 10, -4 }, { 43717, 10, -4 }, { 30473, 10, -4 }, { 36868, 10, -4 }, { 53717, 10, -4 }, { 23444, 10, -4 }, { 56808, 10, -4 }, { 48717, 10, -4 }, { 60567, 10, -4 }, { 66962, 10, -4 }, { 2, 10, 0 }, { 70772, 10, -4 }, { 40057, 10, -4 }, { 73991, 10, -4 }, { 77435, 10, -4 }, { 40057, 10, -4 }, { 31397, 10, -4 }, { 87224, 10, -4 }, { 31397, 10, -4 }, { 22737, 10, -4 }, { 32869, 10, -4 }, { 25249, 10, -4 }, { 34604, 10, -4 }, { 42167, 10, -4 }, { 19652, 10, -4 }, { 17962, 10, -4 }, { 54823, 10, -4 }, { 50838, 10, -4 }, { 58583, 10, -4 }, { 68809, 10, -4 }, { 15376, 10, -4 }, { 15869, 10, -4 }, { 24623, 10, -4 }, { 8005, 10, -3 }, { 45426, 10, -4 }, { 31397, 10, -4 }, { 8849, 10, -3 }, { 93294, 10, -4 }, { 85958, 10, -4 }, { 31397, 10, -4 }, { 17367, 10, -4 } }, y { { -34052, 10, -4 }, { 4052, 10, -4 }, { -17096, 10, -4 }, { 19052, 10, -4 }, { -1826, 10, -4 }, { -11336, 10, -4 }, { 497, 10, -4 }, { -19184, 10, -4 }, { -11336, 10, -4 }, { -719, 10, -3 }, { -1826, 10, -4 }, { 14052, 10, -4 }, { -19184, 10, -4 }, { 497, 10, -4 }, { -24554, 10, -4 }, { -17096, 10, -4 }, { 19052, 10, -4 }, { -719, 10, -3 }, { -24554, 10, -4 }, { 29052, 10, -4 }, { 14052, 10, -4 }, { -22512, 10, -4 }, { 34052, 10, -4 }, { 29052, 10, -4 }, { 6215, 10, -4 }, { 3836, 10, -4 }, { -24956, 10, -4 }, { -22401, 10, -4 }, { -2285, 10, -4 }, { -10087, 10, -4 }, { 12976, 10, -4 }, { 19878, 10, -4 }, { -25058, 10, -4 }, { 6415, 10, -4 }, { -20423, 10, -4 }, { -29177, 10, -4 }, { -28684, 10, -4 }, { -5878, 10, -4 }, { 32152, 10, -4 }, { 7852, 10, -4 }, { -28582, 10, -4 }, { -21247, 10, -4 }, { -16443, 10, -4 }, { 40252, 10, -4 }, { 32152, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 5, 6, 9, 9, 11, 13, 14, 16, 17, 17, 20, 23 }, aid2 { 5, 11, 21, 24, 6, 9, 11, 13, 14, 16, 18, 18, 20, 21, 23, 24 } } } } } }, 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 { 468, 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 3 }, { 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 0 }, { 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 '00000371E07B20000000000000000000000000000001600000003C58 8000000000005801FC00001E00000000000C0CC19E043EC0F30C1000A803B47744008280203502 2008D8213864D80820F2C0D591842108608000C8C9871889C09E88000200000200001000040000 040000000000000000'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-[2-methyl-5-(3-pyridylmethyl)-3,4-dihydro-1H-pyrido[4,3- b]indol-8-yl]ethanone" }, { 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-[2-methyl-5-(3-pyridinylmethyl)-3,4-dihydro-1H-pyrido[4, 3-b]indol-8-yl]ethanone" }, { 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-[2-methyl-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-p yrido[4,3-b]indol-8-yl]ethanone" }, { 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-[2-methyl-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4 ,3-b]indol-8-yl]ethanone" }, { 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-[2-methyl-5-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[4 ,3-b]indol-8-yl]ethanone" }, { 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-[2-methyl-5-(3-pyridylmethyl)-3,4-dihydro-1H-pyrid[4,3-b ]indol-8-yl]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H21N3O/c1-14(24)16-5-6-19-17(10-16)18-13-22(2) 9-7-20(18)23(19)12-15-4-3-8-21-11-15/h3-6,8,10-11H,7,9,12-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DMTAEOHWHKDQQV-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 { 21, 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 "319.168462302" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H21N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "319.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CC4=CN=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CC4=CN=CC=C4" }, { 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 { 381, 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 "319.168462302" } }, count { heavy-atom 24, 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 } } }