PC-Compounds ::= { { id { id cid 68051369 }, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 32, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 15, 21, 31, 9, 14, 22, 12, 21, 43, 16, 27, 53, 14, 26, 24, 34, 35, 25, 31, 55, 10, 17, 13, 18, 12, 13, 15, 36, 37, 38, 16, 19, 20, 20, 39, 19, 40, 41, 42, 46, 47, 26, 48, 24, 25, 44, 45, 49, 50, 51, 52, 54, 29, 30, 31, 32, 33, 32, 56, 33, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, order { single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 115542, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 124603, 10, -4 }, { 54641, 10, -4 }, { 55931, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115542, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 124603, 10, -4 }, { 6987, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 59982, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 111496, 10, -4 }, { 119478, 10, -4 }, { 97942, 10, -4 }, { 85991, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 12996, 10, -3 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 130711, 10, -4 }, { 126693, 10, -4 }, { 7401, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 49272, 10, -4 }, { 56882, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 60173, 10, -4 }, { -20173, 10, -4 }, { 44827, 10, -4 }, { 44618, 10, -4 }, { 24827, 10, -4 }, { 46498, 10, -4 }, { -50173, 10, -4 }, { -20173, 10, -4 }, { 39827, 10, -4 }, { 44827, 10, -4 }, { 44827, 10, -4 }, { 3948, 10, -3 }, { 39827, 10, -4 }, { 39827, 10, -4 }, { 54827, 10, -4 }, { 29827, 10, -4 }, { 29827, 10, -4 }, { 54827, 10, -4 }, { 59827, 10, -4 }, { 24827, 10, -4 }, { 55035, 10, -4 }, { 54545, 10, -4 }, { -35173, 10, -4 }, { -45173, 10, -4 }, { -30173, 10, -4 }, { 55575, 10, -4 }, { 14827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { -15173, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { -60173, 10, -4 }, { -45173, 10, -4 }, { 34782, 10, -4 }, { 3469, 10, -3 }, { 33627, 10, -4 }, { 26727, 10, -4 }, { 57927, 10, -4 }, { 66027, 10, -4 }, { 18627, 10, -4 }, { 41498, 10, -4 }, { -29347, 10, -4 }, { -3625, 10, -3 }, { 53974, 10, -4 }, { 60872, 10, -4 }, { 59159, 10, -4 }, { -50999, 10, -4 }, { -44097, 10, -4 }, { -35999, 10, -4 }, { -29097, 10, -4 }, { 27927, 10, -4 }, { 60945, 10, -4 }, { -17073, 10, -4 }, { 12927, 10, -4 }, { 12927, 10, -4 }, { -3273, 10, -4 }, { -3273, 10, -4 }, { -60173, 10, -4 }, { -66373, 10, -4 }, { -60173, 10, -4 }, { -39804, 10, -4 }, { -42073, 10, -4 }, { -50543, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 3, 6, 6, 9, 10, 10, 11, 11, 14, 15, 16, 17, 18, 22, 27, 27, 28, 28, 29, 30 }, aid2 { 9, 14, 22, 14, 26, 17, 13, 18, 13, 15, 16, 19, 20, 20, 19, 26, 29, 30, 32, 33, 32, 33 } } } } } }, 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 { 685, 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 6 }, { 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 3 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C78 81000000000058B1F400001E00100000000C0CC19F063FF69FCC1C00A8033777740082882D3532 A009D8A13E7CD98C6EF2C4FD9B9C31286ED613C8E9A798D9E39E28000200000800005000040000 100000000000000000'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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py ridin-8-yl]amino]-N-[3-(dimethylamino)propyl]benzamide" }, { 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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)-8-imidazo[1,2-a ]pyridinyl]amino]-N-[3-(dimethylamino)propyl]benzamide" }, { 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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1 ,2-a]pyridin-8-yl]amino]-N-[3-(dimethylamino)propyl]benzamide" }, { 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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py ridin-8-yl]amino]-N-[3-(dimethylamino)propyl]benzamide" }, { 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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py ridin-8-yl]amino]-N-[3-(dimethylamino)propyl]benzamide" }, { 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 "4-[[5-(3,4-dihydro-2H-1,3-benzoxazin-6-yl)imidazo[1,2-a]py ridin-8-yl]amino]-N-[3-(dimethylamino)propyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H30N6O2/c1-32(2)14-3-12-30-27(34)19-4-7-22(8-5 -19)31-23-9-10-24(33-15-13-29-26(23)33)20-6-11-25-21(16-20)17-28-18-35-25/h4-1 1,13,15-16,28,31H,3,12,14,17-18H2,1-2H3,(H,30,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PBSYAUFUZWRBGW-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 { 38, 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 "470.24302422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H30N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C= C4)OCNC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)CCCNC(=O)C1=CC=C(C=C1)NC2=CC=C(N3C2=NC=C3)C4=CC5=C(C= C4)OCNC5" }, { 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 { 829, 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 "470.24302422" } }, count { heavy-atom 35, 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 } } }