PC-Compound ::= { id { id cid 70292085 }, 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, 66, 67, 68, 69 }, element { o, o, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 25, 31, 27, 32, 11, 14, 15, 15, 26, 20, 26, 7, 8, 33, 34, 9, 35, 36, 10, 37, 38, 11, 39, 40, 12, 41, 42, 43, 44, 13, 45, 46, 16, 47, 48, 18, 49, 50, 17, 19, 51, 52, 20, 21, 22, 23, 53, 54, 55, 24, 25, 56, 28, 57, 29, 58, 27, 59, 27, 60, 30, 61, 30, 62, 63, 64, 65, 66, 67, 68, 69 }, order { 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, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 29361, 10, -4 }, { 29361, 10, -4 }, { 64166, 10, -4 }, { 73342, 10, -4 }, { 64281, 10, -4 }, { 46499, 10, -4 }, { 46615, 10, -4 }, { 37782, 10, -4 }, { 55332, 10, -4 }, { 37666, 10, -4 }, { 55448, 10, -4 }, { 28949, 10, -4 }, { 28833, 10, -4 }, { 72768, 10, -4 }, { 64281, 10, -4 }, { 20116, 10, -4 }, { 55342, 10, -4 }, { 72652, 10, -4 }, { 2, 10, 0 }, { 55342, 10, -4 }, { 46682, 10, -4 }, { 81254, 10, -4 }, { 63934, 10, -4 }, { 46682, 10, -4 }, { 38021, 10, -4 }, { 73342, 10, -4 }, { 38021, 10, -4 }, { 81138, 10, -4 }, { 63819, 10, -4 }, { 72421, 10, -4 }, { 20701, 10, -4 }, { 29361, 10, -4 }, { 48552, 10, -4 }, { 52617, 10, -4 }, { 44562, 10, -4 }, { 40497, 10, -4 }, { 35729, 10, -4 }, { 31664, 10, -4 }, { 57386, 10, -4 }, { 6145, 10, -3 }, { 39719, 10, -4 }, { 43784, 10, -4 }, { 53395, 10, -4 }, { 4933, 10, -3 }, { 26896, 10, -4 }, { 22831, 10, -4 }, { 30886, 10, -4 }, { 34951, 10, -4 }, { 7886, 10, -3 }, { 74955, 10, -4 }, { 18063, 10, -4 }, { 13998, 10, -4 }, { 138, 10, -2 }, { 19928, 10, -4 }, { 262, 10, -2 }, { 46682, 10, -4 }, { 86659, 10, -4 }, { 58601, 10, -4 }, { 46682, 10, -4 }, { 78699, 10, -4 }, { 86471, 10, -4 }, { 58414, 10, -4 }, { 72349, 10, -4 }, { 23801, 10, -4 }, { 15332, 10, -4 }, { 17601, 10, -4 }, { 35561, 10, -4 }, { 29361, 10, -4 }, { 23161, 10, -4 } }, y { { 2742, 10, -3 }, { 4742, 10, -3 }, { 17074, 10, -4 }, { 32212, 10, -4 }, { 47767, 10, -4 }, { -12724, 10, -4 }, { -2724, 10, -4 }, { -17623, 10, -4 }, { 2175, 10, -4 }, { -27622, 10, -4 }, { 12175, 10, -4 }, { -32522, 10, -4 }, { -42521, 10, -4 }, { 11974, 10, -4 }, { 27074, 10, -4 }, { -47421, 10, -4 }, { 3242, 10, -3 }, { 1975, 10, -4 }, { -5742, 10, -3 }, { 4242, 10, -3 }, { 2742, 10, -3 }, { -3125, 10, -4 }, { -2924, 10, -4 }, { 4742, 10, -3 }, { 3242, 10, -3 }, { 42628, 10, -4 }, { 4242, 10, -3 }, { -13124, 10, -4 }, { -12924, 10, -4 }, { -18024, 10, -4 }, { 3242, 10, -3 }, { 5742, 10, -3 }, { -18574, 10, -4 }, { -11718, 10, -4 }, { 3126, 10, -4 }, { -373, 10, -3 }, { -11773, 10, -4 }, { -18629, 10, -4 }, { -3675, 10, -4 }, { 3181, 10, -4 }, { -33473, 10, -4 }, { -26616, 10, -4 }, { 18025, 10, -4 }, { 11169, 10, -4 }, { -26672, 10, -4 }, { -33528, 10, -4 }, { -48372, 10, -4 }, { -41515, 10, -4 }, { 10827, 10, -4 }, { 17776, 10, -4 }, { -41571, 10, -4 }, { -48427, 10, -4 }, { -57348, 10, -4 }, { -6362, 10, -3 }, { -57492, 10, -4 }, { 2122, 10, -3 }, { -87, 10, -4 }, { 237, 10, -4 }, { 5362, 10, -3 }, { 45749, 10, -4 }, { -16286, 10, -4 }, { -15962, 10, -4 }, { -24223, 10, -4 }, { 3779, 10, -3 }, { 3552, 10, -3 }, { 27051, 10, -4 }, { 5742, 10, -3 }, { 6362, 10, -3 }, { 5742, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 15, 17, 17, 18, 18, 20, 21, 22, 23, 24, 25, 28, 29 }, aid2 { 15, 26, 20, 26, 17, 20, 21, 22, 23, 24, 25, 28, 29, 27, 27, 30, 30 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 486, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B30000000000000000000000000000000000000003C6080 000000000000B1F400001E00000000000C0CC19E0637F6F7081400A003266364008288293122A0 09D8203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0930E2040010200024000408002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-benzyl-N-decyl-6,7-dimethoxy-quinazolin-4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-decyl-6,7-dimethoxy-N-(phenylmethyl)-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-benzyl-N-decyl-6,7-dimethoxyquinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "N-decyl-6,7-dimethoxy-N-(phenylmethyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "benzyl-decyl-(6,7-dimethoxyquinazolin-4-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C27H37N3O2/c1-4-5-6-7-8-9-10-14-17-30(20-22-15-12-1 1-13-16-22)27-23-18-25(31-2)26(32-3)19-24(23)28-21-29-27/h11-13,15-16,18-19,21 H,4-10,14,17,20H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "SBQJZRDFHKEMMI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 79, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 435288577, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C27H37N3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43560158, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCN(CC1=CC=CC=C1)C2=NC=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCCCCCCCN(CC1=CC=CC=C1)C2=NC=NC3=CC(=C(C=C32)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 475, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 435288577, 10, -6 } } }, count { heavy-atom 32, 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 } }