PC-Compound ::= { id { id cid 22997365 }, 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 }, element { cl, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 26, 19, 27, 20, 28, 8, 9, 12, 10, 11, 13, 12, 17, 15, 17, 10, 31, 32, 11, 29, 30, 35, 36, 33, 34, 14, 37, 38, 39, 15, 16, 18, 19, 40, 21, 20, 41, 20, 22, 23, 24, 42, 25, 43, 26, 44, 26, 45, 46, 47, 48, 49, 50, 51 }, order { 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, double, double, single, single, single, single, single, double, double, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 98602, 10, -4 }, { 98602, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 107282, 10, -4 }, { 98564, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 110361, 10, -4 }, { 112663, 10, -4 }, { 104203, 10, -4 }, { 104764, 10, -4 }, { 9854, 10, -3 }, { 92364, 10, -4 } }, y { { 375, 10, -2 }, { 2258, 10, -4 }, { 22742, 10, -4 }, { -75, 10, -2 }, { -275, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 2153, 10, -4 }, { 175, 10, -2 }, { 22847, 10, -4 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 225, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 7225, 10, -4 }, { 32741, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { 356, 10, -2 }, { 113, 10, -2 }, { 437, 10, -2 }, { 194, 10, -2 }, { 1844, 10, -4 }, { 10304, 10, -4 }, { 12606, 10, -4 }, { 32765, 10, -4 }, { 38941, 10, -4 }, { 32718, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 12, 14, 14, 15, 16, 18, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 12, 17, 15, 17, 14, 15, 16, 18, 19, 20, 20, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 497, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07BB0000400000000000000000000000000000000003C7881 000000000000B1F400001E02000000000C0EC19F2633F6F7081400A003266264008288292127A0 0998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E2440010200024000488002040004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)q uinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperazinyl)q uinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)q uinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)q uinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazino)quina zoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H23ClN4O2/c1-25-8-10-26(11-9-25)21-16-12-18(27-2 )19(28-3)13-17(16)23-20(24-21)14-4-6-15(22)7-5-14/h4-7,12-13H,8-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "HQFWHSZCXODBIZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398150954, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H23ClN4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39888592, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398150954, 10, -6 } } }, count { heavy-atom 28, 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 } }