PC-Compound ::= { id { id cid 69782632 }, 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 }, element { cl, cl, o, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24, 26, 26, 26, 27, 27, 27 }, aid2 { 53, 54, 24, 26, 25, 27, 10, 16, 18, 11, 17, 38, 18, 19, 18, 20, 20, 45, 46, 11, 12, 28, 13, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 36, 37, 17, 39, 40, 41, 42, 21, 22, 21, 23, 24, 43, 25, 44, 25, 47, 48, 49, 50, 51, 52 }, order { 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, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 10, below 29, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 44642, 10, -4 }, { 44642, 10, -4 }, { 85223, 10, -4 }, { 85223, 10, -4 }, { 32601, 10, -4 }, { 1528, 10, -3 }, { 49922, 10, -4 }, { 41261, 10, -4 }, { 49922, 10, -4 }, { 23941, 10, -4 }, { 1528, 10, -3 }, { 24101, 10, -4 }, { 618, 10, -3 }, { 15121, 10, -4 }, { 61, 10, -2 }, { 32601, 10, -4 }, { 23941, 10, -4 }, { 41261, 10, -4 }, { 58582, 10, -4 }, { 49922, 10, -4 }, { 58582, 10, -4 }, { 67521, 10, -4 }, { 67521, 10, -4 }, { 76582, 10, -4 }, { 76582, 10, -4 }, { 85184, 10, -4 }, { 93902, 10, -4 }, { 31334, 10, -4 }, { 7952, 10, -4 }, { 26282, 10, -4 }, { 30193, 10, -4 }, { 4135, 10, -4 }, { 64, 10, -4 }, { 11148, 10, -4 }, { 19131, 10, -4 }, { 0, 10, 0 }, { 3965, 10, -4 }, { 9911, 10, -4 }, { 38707, 10, -4 }, { 34722, 10, -4 }, { 27926, 10, -4 }, { 19956, 10, -4 }, { 6745, 10, -3 }, { 6745, 10, -3 }, { 44552, 10, -4 }, { 55291, 10, -4 }, { 91384, 10, -4 }, { 8516, 10, -3 }, { 78984, 10, -4 }, { 96982, 10, -4 }, { 99284, 10, -4 }, { 90823, 10, -4 }, { 54642, 10, -4 }, { 54642, 10, -4 } }, y { { 0, 10, 0 }, { 25372, 10, -4 }, { 84085, 10, -4 }, { 63602, 10, -4 }, { 83843, 10, -4 }, { 93843, 10, -4 }, { 83843, 10, -4 }, { 68843, 10, -4 }, { 53843, 10, -4 }, { 78843, 10, -4 }, { 83843, 10, -4 }, { 68428, 10, -4 }, { 78775, 10, -4 }, { 63151, 10, -4 }, { 68359, 10, -4 }, { 93843, 10, -4 }, { 98843, 10, -4 }, { 78843, 10, -4 }, { 78843, 10, -4 }, { 63843, 10, -4 }, { 68843, 10, -4 }, { 8419, 10, -3 }, { 63497, 10, -4 }, { 79052, 10, -4 }, { 68635, 10, -4 }, { 94085, 10, -4 }, { 68568, 10, -4 }, { 7465, 10, -3 }, { 8815, 10, -3 }, { 62624, 10, -4 }, { 69583, 10, -4 }, { 84628, 10, -4 }, { 77761, 10, -4 }, { 58391, 10, -4 }, { 58422, 10, -4 }, { 69467, 10, -4 }, { 62538, 10, -4 }, { 96943, 10, -4 }, { 92767, 10, -4 }, { 9967, 10, -3 }, { 103593, 10, -4 }, { 103593, 10, -4 }, { 9039, 10, -3 }, { 57297, 10, -4 }, { 50743, 10, -4 }, { 50743, 10, -4 }, { 94109, 10, -4 }, { 100285, 10, -4 }, { 94061, 10, -4 }, { 63187, 10, -4 }, { 71648, 10, -4 }, { 7395, 10, -3 }, { 0, 10, 0 }, { 25372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 11, 19, 19, 20, 21, 22, 23, 24 }, aid2 { 18, 19, 18, 20, 28, 29, 21, 22, 21, 23, 24, 25, 25 } } } } } }, 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 { 453, 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 7 }, { 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 4 }, { 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 3 }, { 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 '00000371E07BB0000600000000000000000000000000000000003C7881 000000000000B1F000001E00100000000C2CC19E0633F6F7C81400A003266264008288292122A0 0198A03EEC988D6EA2C4F8DB94342A6ED01BCAE827B0D0130E2040010200024000408002040004 8040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl] -6,7-dimethoxy-quinazolin-4-amine;dihydrochloride" }, { 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 "2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl] -6,7-dimethoxy-4-quinazolinamine;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl] -6,7-dimethoxyquinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl] -6,7-dimethoxy-quinazolin-4-amine;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl ]-6,7-dimethoxy-quinazolin-4-yl]amine;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C18H25N5O2.2ClH/c1-24-15-9-11-13(10-16(15)25-2)21-1 8(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23;;/h9-10,12,14,20H,3-8H2,1-2H3,(H2, 19,21,22);2*1H/t12-,14+;;/m0../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "XYYHXGDCIAEBKA-CIKMBUIBSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41515418, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H27Cl2N5O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41634528, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNC4C3CCCC4)N)OC.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN[C@@H]4[C@H]3CCCC4)N)OC.Cl.Cl" }, { 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 { 855, 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 { 41515418, 10, -5 } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers 3 } }