PC-Compounds ::= { { id { id cid 2999946 }, 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, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 26, 29, 29, 29, 30, 30, 30 }, aid2 { 17, 29, 28, 30, 10, 11, 14, 12, 13, 15, 14, 21, 21, 44, 45, 25, 28, 25, 46, 47, 27, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 16, 17, 19, 18, 27, 22, 20, 24, 23, 39, 21, 25, 26, 40, 26, 41, 28, 42, 43, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, double, single, single, double, 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 { { 45981, 10, -4 }, { 115923, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 107282, 10, -4 }, { 98106, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 107282, 10, -4 }, { 45981, 10, -4 }, { 124602, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 9815, 10, -3 }, { 14631, 10, -4 }, { 75252, 10, -4 }, { 85991, 10, -4 }, { 103439, 10, -4 }, { 92701, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 121523, 10, -4 }, { 129984, 10, -4 }, { 127682, 10, -4 } }, y { { 26754, 10, -4 }, { -3005, 10, -4 }, { -3246, 10, -4 }, { 6754, 10, -4 }, { -18246, 10, -4 }, { -33246, 10, -4 }, { -18454, 10, -4 }, { -33592, 10, -4 }, { 16754, 10, -4 }, { 6754, 10, -4 }, { -8246, 10, -4 }, { 11754, 10, -4 }, { -3246, 10, -4 }, { -8246, 10, -4 }, { 11754, 10, -4 }, { -3246, 10, -4 }, { 21754, 10, -4 }, { -8246, 10, -4 }, { 6754, 10, -4 }, { -18246, 10, -4 }, { -23246, 10, -4 }, { 26754, 10, -4 }, { 11754, 10, -4 }, { -2899, 10, -4 }, { -23593, 10, -4 }, { 21754, 10, -4 }, { 6754, 10, -4 }, { -8038, 10, -4 }, { 36754, 10, -4 }, { -7971, 10, -4 }, { 5677, 10, -4 }, { 1258, 10, -3 }, { -12996, 10, -4 }, { -12996, 10, -4 }, { 16503, 10, -4 }, { 16503, 10, -4 }, { -2169, 10, -4 }, { -9072, 10, -4 }, { 554, 10, -4 }, { 32954, 10, -4 }, { 8654, 10, -4 }, { 33, 10, -2 }, { 24854, 10, -4 }, { -36346, 10, -4 }, { -36346, 10, -4 }, { -36754, 10, -4 }, { -3663, 10, -3 }, { 36754, 10, -4 }, { 42954, 10, -4 }, { 36754, 10, -4 }, { -13352, 10, -4 }, { -1105, 10, -3 }, { -259, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 22, 23, 24 }, aid2 { 14, 21, 25, 28, 16, 17, 19, 18, 22, 20, 24, 23, 21, 25, 26, 26, 28 } } } } } }, 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 { 62, 10, 1 } }, { 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 9 }, { 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 2 }, { 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 4 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 B1000000000000B1FC00001E00100000000C0CC19A0633F6D3481400B00626626400A288292122 200998203F6C988EE662C4F9DB9534286CC013D8E82F9050020E80000000000010000000000000 002000000000000000'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 "1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl ]-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 "2021.10.14" }, value sval "1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)-1-piperazinyl ]-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 "2021.10.14" }, value sval "1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl ]-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 "2021.10.14" }, value sval "1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazin-1-yl ]-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 "2021.10.14" }, value sval "1,8-bis(azanyl)-6-methoxy-3-[4-(2-methoxyphenyl)piperazin- 1-yl]-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 "2021.10.14" }, value sval "1,8-diamino-6-methoxy-3-[4-(2-methoxyphenyl)piperazino]-2, 7-naphthyridine-4-carbonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H23N7O2/c1-29-16-6-4-3-5-15(16)27-7-9-28(10-8- 27)21-14(12-22)13-11-17(30-2)25-19(23)18(13)20(24)26-21/h3-6,11H,7-10H2,1-2H3, (H2,23,25)(H2,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QYYJWWZJGZQJQV-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 { 29, 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 "405.19132300" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H23N7O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=C(C4=CC(=NC(=C4C(=N3)N)N)OC)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=C(C4=CC(=NC(=C4C(=N3)N)N)OC)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 "2021.10.14" }, value fval { 127, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.19132300" } }, count { heavy-atom 30, 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 } } }