PC-Compounds ::= { { id { id cid 658123 }, 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 { 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 7, 11, 13, 15, 18, 11, 17, 17, 19, 42, 21, 9, 25, 26, 10, 27, 28, 11, 12, 13, 10, 29, 30, 31, 32, 14, 16, 33, 34, 15, 35, 36, 37, 38, 17, 21, 39, 40, 41, 20, 43, 44, 22, 45, 46, 23, 47, 48, 24, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, single, triple, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 80622, 10, -4 }, { 107282, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 72532, 10, -4 }, { 88712, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 107282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 115923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 69432, 10, -4 }, { 66868, 10, -4 }, { 94376, 10, -4 }, { 91812, 10, -4 }, { 69557, 10, -4 }, { 7627, 10, -3 }, { 84974, 10, -4 }, { 91686, 10, -4 }, { 94176, 10, -4 }, { 102158, 10, -4 }, { 102158, 10, -4 }, { 94176, 10, -4 }, { 113391, 10, -4 }, { 109373, 10, -4 }, { 112802, 10, -4 }, { 12128, 10, -3 }, { 119044, 10, -4 }, { 63301, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -17306, 10, -4 }, { -2514, 10, -4 }, { -2306, 10, -4 }, { 12694, 10, -4 }, { 32694, 10, -4 }, { -23184, 10, -4 }, { -23184, 10, -4 }, { -2306, 10, -4 }, { -32694, 10, -4 }, { -32694, 10, -4 }, { -7306, 10, -4 }, { 7694, 10, -4 }, { -7652, 10, -4 }, { 13041, 10, -4 }, { 7902, 10, -4 }, { 12694, 10, -4 }, { 7694, 10, -4 }, { -7547, 10, -4 }, { 7694, 10, -4 }, { 12694, 10, -4 }, { 22694, 10, -4 }, { 7694, 10, -4 }, { 12694, 10, -4 }, { 7694, 10, -4 }, { -17814, 10, -4 }, { -25705, 10, -4 }, { -25705, 10, -4 }, { -17814, 10, -4 }, { -33983, 10, -4 }, { -3886, 10, -3 }, { -3886, 10, -3 }, { -33983, 10, -4 }, { -1235, 10, -3 }, { -12443, 10, -4 }, { 17831, 10, -4 }, { 17739, 10, -4 }, { 6841, 10, -4 }, { 13739, 10, -4 }, { -12905, 10, -4 }, { -10668, 10, -4 }, { -219, 10, -3 }, { 18894, 10, -4 }, { 2945, 10, -4 }, { 2945, 10, -4 }, { 17444, 10, -4 }, { 17444, 10, -4 }, { 2945, 10, -4 }, { 2945, 10, -4 }, { 17444, 10, -4 }, { 17444, 10, -4 }, { 13064, 10, -4 }, { 4594, 10, -4 }, { 2325, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 8, 12, 16 }, aid2 { 11, 17, 11, 12, 16, 17 } } } } } }, 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 { 438, 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 5 }, { 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 6 }, { 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 '00000371E07B80000000000000000000000000000001600000002C58 00000000000000B18000001C00100000000C00C11A0403B093C81000B00602606400A280292100 200198A028449888A062C0D891842008689002C8C82E1000000E80000000000000000000000000 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 "7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H- 2,7-naphthyridine-4-carbonitrile" }, { 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 "7-methyl-3-(pentylamino)-1-(1-pyrrolidinyl)-6,8-dihydro-5H -2,7-naphthyridine-4-carbonitrile" }, { 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 "7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile" }, { 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 "7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H- 2,7-naphthyridine-4-carbonitrile" }, { 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 "7-methyl-3-(pentylamino)-1-pyrrolidin-1-yl-6,8-dihydro-5H- 2,7-naphthyridine-4-carbonitrile" }, { 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 "3-(amylamino)-7-methyl-1-pyrrolidino-6,8-dihydro-5H-2,7-na phthyridine-4-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H29N5/c1-3-4-5-9-21-18-16(13-20)15-8-12-23(2)1 4-17(15)19(22-18)24-10-6-7-11-24/h3-12,14H2,1-2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CUDAUFWNWXEKQT-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.24229595" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H29N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC1=C(C2=C(CN(CC2)C)C(=N1)N3CCCC3)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC1=C(C2=C(CN(CC2)C)C(=N1)N3CCCC3)C#N" }, { 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 { 552, 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 "327.24229595" } }, 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 } } }