PC-Compound ::= { id { id cid 56696134 }, 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 }, element { cl, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 36, 36, 36, 37, 37, 37 }, aid2 { 19, 35, 35, 35, 24, 36, 27, 37, 11, 12, 15, 13, 14, 16, 15, 22, 18, 22, 13, 38, 39, 14, 40, 41, 44, 45, 42, 43, 17, 19, 20, 18, 21, 23, 25, 26, 46, 24, 47, 28, 27, 48, 27, 29, 49, 29, 50, 30, 31, 51, 32, 52, 33, 53, 34, 35, 34, 54, 55, 56, 57, 58, 59, 60, 61 }, order { 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, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, double, single, single, double, single, double, single, 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 }, conformers { { x { { 3866, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 91282, 10, -4 }, { 91282, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 7358, 10, -3 }, { 4732, 10, -3 }, { 7358, 10, -3 }, { 82641, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 82641, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 99962, 10, -4 }, { 91244, 10, -4 }, { 452, 10, -2 }, { 41215, 10, -4 }, { 70747, 10, -4 }, { 66762, 10, -4 }, { 66762, 10, -4 }, { 70747, 10, -4 }, { 41215, 10, -4 }, { 452, 10, -2 }, { 7001, 10, -3 }, { 73509, 10, -4 }, { 73509, 10, -4 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 55981, 10, -4 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 1597, 10, -3 }, { 1597, 10, -3 }, { 103041, 10, -4 }, { 105343, 10, -4 }, { 96882, 10, -4 }, { 97443, 10, -4 }, { 9122, 10, -3 }, { 85044, 10, -4 } }, y { { -375, 10, -2 }, { 575, 10, -2 }, { 475, 10, -2 }, { 475, 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 }, { -425, 10, -2 }, { -425, 10, -2 }, { 2153, 10, -4 }, { 175, 10, -2 }, { 22847, 10, -4 }, { 7292, 10, -4 }, { -525, 10, -2 }, { -525, 10, -2 }, { 17708, 10, -4 }, { 225, 10, -2 }, { -575, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 7225, 10, -4 }, { 32741, 10, -4 }, { -6674, 10, -4 }, { -13577, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { -28326, 10, -4 }, { -21423, 10, -4 }, { -21423, 10, -4 }, { -28326, 10, -4 }, { -394, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { -556, 10, -2 }, { -556, 10, -2 }, { -637, 10, -2 }, { 356, 10, -2 }, { 113, 10, -2 }, { 194, 10, -2 }, { 356, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 15, 16, 16, 17, 17, 18, 19, 20, 21, 23, 24, 25, 26, 28, 28, 30, 31, 32, 33 }, aid2 { 15, 22, 18, 22, 17, 19, 20, 18, 21, 23, 25, 26, 24, 27, 27, 29, 29, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 741, 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 9 }, { 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 5 }, { 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 '00000371E07BB1800400000000000000000000000000000000003C78C1 020000000000B1F400001F02000000000C0EC19F3633F6F7081400A003266264008288292127A0 0998203EEE988D6EA2C5FBDBD4342A6EC01BCAE827B0D0530E2040030200024010408006040004 8020000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(tri fluoromethyl)phenyl]quinazoline" }, { 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 "4-[4-(2-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-[3-(tri fluoromethyl)phenyl]quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(tri fluoromethyl)phenyl]quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(2-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-[3-(tri fluoromethyl)phenyl]quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "4-[4-(2-chlorophenyl)piperazino]-6,7-dimethoxy-2-[3-(trifluo romethyl)phenyl]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C27H24ClF3N4O2/c1-36-23-15-19-21(16-24(23)37-2)32-2 5(17-6-5-7-18(14-17)27(29,30)31)33-26(19)35-12-10-34(11-13-35)22-9-4-3-8-20(22 )28/h3-9,14-16H,10-13H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "PDBXXKINTODVEK-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 { 67, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 528153988, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C27H24ClF3N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 52895327, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)C(F)(F)F)N4CCN(CC4)C 5=CC=CC=C5Cl)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)C(F)(F)F)N4CCN(CC4)C 5=CC=CC=C5Cl)OC" }, { 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 { 528153988, 10, -6 } } }, count { heavy-atom 37, 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 } }