PC-Compounds ::= { { id { id cid 69015923 }, 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 }, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 29, 29, 30, 30, 31 }, aid2 { 21, 22, 7, 13, 43, 15, 16, 17, 13, 28, 24, 28, 28, 61, 62, 8, 9, 32, 10, 33, 34, 11, 35, 36, 12, 37, 38, 12, 39, 40, 41, 42, 14, 23, 24, 18, 44, 45, 21, 46, 47, 22, 48, 49, 19, 27, 20, 29, 23, 25, 50, 51, 52, 53, 54, 26, 26, 55, 56, 30, 57, 31, 58, 31, 59, 60 }, order { 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 2, 10, 0 }, { 90058, 10, -4 }, { 37359, 10, -4 }, { 98718, 10, -4 }, { 90058, 10, -4 }, { 107378, 10, -4 }, { 98718, 10, -4 }, { 98718, 10, -4 }, { 107378, 10, -4 }, { 107378, 10, -4 }, { 116038, 10, -4 }, { 116038, 10, -4 }, { 90058, 10, -4 }, { 81397, 10, -4 }, { 46038, 10, -4 }, { 28718, 10, -4 }, { 3732, 10, -3 }, { 46077, 10, -4 }, { 54756, 10, -4 }, { 63397, 10, -4 }, { 20038, 10, -4 }, { 28641, 10, -4 }, { 72458, 10, -4 }, { 81397, 10, -4 }, { 63397, 10, -4 }, { 72458, 10, -4 }, { 37436, 10, -4 }, { 98718, 10, -4 }, { 54795, 10, -4 }, { 37475, 10, -4 }, { 46154, 10, -4 }, { 98718, 10, -4 }, { 92612, 10, -4 }, { 96597, 10, -4 }, { 111363, 10, -4 }, { 103393, 10, -4 }, { 103393, 10, -4 }, { 111363, 10, -4 }, { 122144, 10, -4 }, { 118159, 10, -4 }, { 118159, 10, -4 }, { 122144, 10, -4 }, { 84688, 10, -4 }, { 52148, 10, -4 }, { 48136, 10, -4 }, { 24751, 10, -4 }, { 32722, 10, -4 }, { 4343, 10, -3 }, { 39418, 10, -4 }, { 13929, 10, -4 }, { 1794, 10, -3 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 7253, 10, -3 }, { 5804, 10, -3 }, { 7253, 10, -3 }, { 32055, 10, -4 }, { 60176, 10, -4 }, { 32117, 10, -4 }, { 46178, 10, -4 }, { 107378, 10, -4 }, { 112748, 10, -4 } }, y { { 27296, 10, -4 }, { -12329, 10, -4 }, { 17362, 10, -4 }, { 2671, 10, -4 }, { 17671, 10, -4 }, { 17671, 10, -4 }, { -17329, 10, -4 }, { -27329, 10, -4 }, { -12329, 10, -4 }, { -32329, 10, -4 }, { -17329, 10, -4 }, { -27329, 10, -4 }, { -2329, 10, -4 }, { 2671, 10, -4 }, { 12396, 10, -4 }, { 12329, 10, -4 }, { 27362, 10, -4 }, { 2396, 10, -4 }, { -2571, 10, -4 }, { 2463, 10, -4 }, { 17296, 10, -4 }, { 32329, 10, -4 }, { -2676, 10, -4 }, { 12671, 10, -4 }, { 12879, 10, -4 }, { 18018, 10, -4 }, { -2637, 10, -4 }, { 12671, 10, -4 }, { -1257, 10, -3 }, { -12637, 10, -4 }, { -17604, 10, -4 }, { -11129, 10, -4 }, { -26252, 10, -4 }, { -33155, 10, -4 }, { -758, 10, -3 }, { -758, 10, -3 }, { -37078, 10, -4 }, { -37078, 10, -4 }, { -18406, 10, -4 }, { -11503, 10, -4 }, { -33155, 10, -4 }, { -26252, 10, -4 }, { -15429, 10, -4 }, { 11343, 10, -4 }, { 1823, 10, -3 }, { 7564, 10, -4 }, { 7595, 10, -4 }, { 26309, 10, -4 }, { 33197, 10, -4 }, { 18349, 10, -4 }, { 11462, 10, -4 }, { 37094, 10, -4 }, { 37063, 10, -4 }, { -8875, 10, -4 }, { 16, 10, -1 }, { 24217, 10, -4 }, { 442, 10, -4 }, { -1565, 10, -3 }, { -15758, 10, -4 }, { -23804, 10, -4 }, { 23871, 10, -4 }, { 14571, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 13, 14, 14, 18, 18, 19, 20, 20, 24, 25, 27, 29, 30 }, aid2 { 13, 28, 24, 28, 14, 23, 24, 19, 27, 29, 23, 25, 26, 26, 30, 31, 31 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 55, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 5 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00100000000C28E19E0631F0F7C81400A003266264008280292102 A00998A03864988A28A2C0D9D1872408689002D8C8271080C00E88000200001200001000040000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N4-cyclohexyl-6-[2-(morpholinomethyl)phenyl]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 "N4-cyclohexyl-6-[2-(4-morpholinylmethyl)phenyl]quinazoline -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 "4-N-cyclohexyl-6-[2-(morpholin-4-ylmethyl)phenyl]qu inazoline-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 "4-N-cyclohexyl-6-[2-(morpholin-4-ylmethyl)phenyl]quinazoli ne-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 "N4-cyclohexyl-6-[2-(morpholin-4-ylmethyl)phenyl]quinazolin e-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 "[2-amino-6-[2-(morpholinomethyl)phenyl]quinazolin-4-yl]-cy clohexyl-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/C25H31N5O/c26-25-28-23-11-10-18(16-22(23)24(29-25 )27-20-7-2-1-3-8-20)21-9-5-4-6-19(21)17-30-12-14-31-15-13-30/h4-6,9-11,16,20H, 1-3,7-8,12-15,17H2,(H3,26,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NIUKXORDUAAYBB-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 { 44, 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 "417.25286063" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H31N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "417.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)NC2=NC(=NC3=C2C=C(C=C3)C4=CC=CC=C4CN5CCOCC5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)NC2=NC(=NC3=C2C=C(C=C3)C4=CC=CC=C4CN5CCOCC5)N" }, { 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 { 763, 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 "417.25286063" } }, count { heavy-atom 31, 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 } } }