PC-Compounds ::= { { id { id cid 653975 }, 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 }, element { o, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25 }, aid2 { 12, 13, 7, 8, 9, 14, 15, 16, 11, 14, 41, 15, 18, 26, 10, 27, 28, 12, 29, 30, 13, 31, 32, 11, 33, 34, 35, 36, 37, 38, 39, 40, 17, 20, 18, 21, 19, 42, 22, 20, 23, 26, 24, 43, 25, 44, 45, 46, 47, 25, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, triple, single, single, single, single, single, 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, single, single, single, single, double, 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 }, conformers { { x { { 54334, 10, -4 }, { 60733, 10, -4 }, { 50274, 10, -4 }, { 53923, 10, -4 }, { 45274, 10, -4 }, { 69478, 10, -4 }, { 63933, 10, -4 }, { 67338, 10, -4 }, { 50928, 10, -4 }, { 57328, 10, -4 }, { 60528, 10, -4 }, { 64138, 10, -4 }, { 47728, 10, -4 }, { 57123, 10, -4 }, { 53364, 10, -4 }, { 40274, 10, -4 }, { 67328, 10, -4 }, { 37183, 10, -4 }, { 70547, 10, -4 }, { 63518, 10, -4 }, { 33424, 10, -4 }, { 27029, 10, -4 }, { 80321, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 66498, 10, -4 }, { 69374, 10, -4 }, { 67807, 10, -4 }, { 72778, 10, -4 }, { 71212, 10, -4 }, { 50784, 10, -4 }, { 44799, 10, -4 }, { 51888, 10, -4 }, { 53455, 10, -4 }, { 65968, 10, -4 }, { 64402, 10, -4 }, { 64283, 10, -4 }, { 70268, 10, -4 }, { 42288, 10, -4 }, { 43855, 10, -4 }, { 47844, 10, -4 }, { 71459, 10, -4 }, { 35408, 10, -4 }, { 25182, 10, -4 }, { 81633, 10, -4 }, { 8638, 10, -3 }, { 79008, 10, -4 }, { 19088, 10, -4 }, { 1394, 10, -3 } }, y { { -5058, 10, -3 }, { -31631, 10, -4 }, { 19655, 10, -4 }, { 2334, 10, -4 }, { 35044, 10, -4 }, { 5058, 10, -3 }, { -22157, 10, -4 }, { -3914, 10, -3 }, { -33597, 10, -4 }, { -14649, 10, -4 }, { -5175, 10, -4 }, { -48614, 10, -4 }, { -43071, 10, -4 }, { 11808, 10, -4 }, { 29166, 10, -4 }, { 19655, 10, -4 }, { 13895, 10, -4 }, { 29166, 10, -4 }, { 23802, 10, -4 }, { 31488, 10, -4 }, { 11808, 10, -4 }, { 31488, 10, -4 }, { 25918, 10, -4 }, { 13895, 10, -4 }, { 23802, 10, -4 }, { 41034, 10, -4 }, { -25131, 10, -4 }, { -17316, 10, -4 }, { -42114, 10, -4 }, { -34298, 10, -4 }, { -27399, 10, -4 }, { -32663, 10, -4 }, { -11675, 10, -4 }, { -1949, 10, -3 }, { -8148, 10, -4 }, { -333, 10, -4 }, { -54812, 10, -4 }, { -49548, 10, -4 }, { -40098, 10, -4 }, { -47913, 10, -4 }, { 1115, 10, -4 }, { 9272, 10, -4 }, { 5934, 10, -4 }, { 37407, 10, -4 }, { 19859, 10, -4 }, { 27231, 10, -4 }, { 31978, 10, -4 }, { 9272, 10, -4 }, { 25114, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 5, 5, 14, 15, 16, 16, 17, 18, 19, 21, 22, 24 }, aid2 { 14, 15, 16, 15, 18, 17, 20, 18, 21, 19, 22, 20, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 514, 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 5 }, { 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 '00000371E07BA0000000000000000000000000000001600000003C58 8000000000005801FC00001E00100000000C08E19F0633F0BFCC1C00B00726626400A2802D2112 A00998A03874988AE8E2C0D991972008689002D8C82F1000000E80000000000000200000000000 000040000000000000'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 "3-methyl-1-(3-morpholinopropylamino)pyrido[1,2-a]benzimida zole-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 "3-methyl-1-[3-(4-morpholinyl)propylamino]-4-pyrido[1,2-a]b enzimidazolecarbonitrile" }, { 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 "3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzi midazole-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 "3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzi midazole-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 "3-methyl-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzi midazole-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-methyl-1-(3-morpholinopropylamino)pyrido[1,2-a]benzimida zole-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/C20H23N5O/c1-15-13-19(22-7-4-8-24-9-11-26-12-10-2 4)25-18-6-3-2-5-17(18)23-20(25)16(15)14-21/h2-3,5-6,13,22H,4,7-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FCBWSZQDQYVMJC-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 { 36, 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 "349.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)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 "CC1=C(C2=NC3=CC=CC=C3N2C(=C1)NCCCN4CCOCC4)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 { 656, 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 "349.19026037" } }, count { heavy-atom 26, 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 } } }