PC-Compounds ::= { { id { id cid 69688742 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 27, 29, 28, 30, 13, 14, 41, 12, 18, 20, 16, 21, 47, 20, 22, 20, 23, 23, 53, 54, 10, 11, 12, 15, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 39, 40, 16, 17, 42, 19, 43, 44, 45, 46, 21, 48, 49, 50, 24, 25, 24, 26, 27, 51, 28, 52, 28, 55, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 99942, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 99942, 10, -4 }, { 84942, 10, -4 }, { 81282, 10, -4 }, { 104942, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 72622, 10, -4 }, { 98602, 10, -4 }, { 63961, 10, -4 }, { 89942, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 98866, 10, -4 }, { 105768, 10, -4 }, { 80193, 10, -4 }, { 80193, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 109692, 10, -4 }, { 109692, 10, -4 }, { 91019, 10, -4 }, { 84116, 10, -4 }, { 103042, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 }, { 85957, 10, -4 }, { 93928, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { 5447, 10, -4 }, { -15036, 10, -4 }, { 22526, 10, -4 }, { 5205, 10, -4 }, { -19795, 10, -4 }, { 5205, 10, -4 }, { -9795, 10, -4 }, { -24795, 10, -4 }, { 5205, 10, -4 }, { 5205, 10, -4 }, { 13865, 10, -4 }, { 205, 10, -4 }, { 13865, 10, -4 }, { 22526, 10, -4 }, { -4795, 10, -4 }, { -9795, 10, -4 }, { -9795, 10, -4 }, { 15205, 10, -4 }, { -19795, 10, -4 }, { 205, 10, -4 }, { -24795, 10, -4 }, { 205, 10, -4 }, { -14795, 10, -4 }, { -9795, 10, -4 }, { 5552, 10, -4 }, { -15142, 10, -4 }, { 413, 10, -4 }, { -10003, 10, -4 }, { 15446, 10, -4 }, { -25036, 10, -4 }, { -901, 10, -4 }, { 3085, 10, -4 }, { 17851, 10, -4 }, { 988, 10, -3 }, { -4544, 10, -4 }, { -4544, 10, -4 }, { 988, 10, -3 }, { 17851, 10, -4 }, { 28631, 10, -4 }, { 24646, 10, -4 }, { 27895, 10, -4 }, { -6695, 10, -4 }, { -6695, 10, -4 }, { 15205, 10, -4 }, { 21405, 10, -4 }, { 15205, 10, -4 }, { -22895, 10, -4 }, { -22895, 10, -4 }, { -29544, 10, -4 }, { -29544, 10, -4 }, { 11751, 10, -4 }, { -21341, 10, -4 }, { -27895, 10, -4 }, { -27895, 10, -4 }, { 15423, 10, -4 }, { 21646, 10, -4 }, { 1547, 10, -3 }, { -2506, 10, -3 }, { -31236, 10, -4 }, { -25013, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 22, 22, 23, 24, 25, 26, 27 }, aid2 { 20, 22, 20, 23, 24, 25, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 635, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C58 81000000000000B1F000001E00100000000E0CC19E0633F6F7C81400A003266664008288292122 A00998A03EEC988D2EA2C4F9DB84342A6ED01BCAE827B0D0130F20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-[[4-(1,2-dihydropyridin-5-yl)-4-piperidyl]methyl]-6,7-d imethoxy-N2-methyl-quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-[[4-(1,2-dihydropyridin-5-yl)-4-piperidinyl]methyl]-6,7 -dimethoxy-N2-methylquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-[[4-(1,2-dihydropyridin-5-yl)piperidin-4-yl]met hyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-[[4-(1,2-dihydropyridin-5-yl)piperidin-4-yl]methyl]-6, 7-dimethoxy-2-N-methylquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-[[4-(1,2-dihydropyridin-5-yl)piperidin-4-yl]methyl]-6,7 -dimethoxy-N2-methyl-quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-[[4-(1,2-dihydropy ridin-5-yl)-4-piperidyl]methyl]-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H30N6O2/c1-28(14-22(6-9-24-10-7-22)15-5-4-8-25 -13-15)21-26-17-12-19(30-3)18(29-2)11-16(17)20(23)27-21/h4-5,11-13,24-25H,6-10 ,14H2,1-3H3,(H2,23,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZIHQULOLFCSSTM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 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 "410.24302422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H30N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CC1(CCNCC1)C2=CNCC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CC1(CCNCC1)C2=CNCC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 976, 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 "410.24302422" } }, 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 } } }