PC-Compound ::= { id { id cid 21003432 }, 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, 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, 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, 19, 20, 20, 21, 21, 22, 23, 23, 24, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 26, 29, 29, 29, 24, 30, 25, 31, 11, 12, 15, 13, 14, 16, 15, 22, 18, 22, 14, 32, 33, 13, 34, 35, 36, 37, 38, 39, 17, 19, 20, 18, 21, 23, 26, 40, 27, 41, 24, 42, 29, 25, 43, 25, 28, 28, 44, 45, 46, 47, 48, 49, 50, 51 }, 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, double, single, single, double, double, single, single, double, single, single, single, single, single, single, double, 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 { { 2866, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 81244, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 93041, 10, -4 }, { 95343, 10, -4 }, { 86882, 10, -4 }, { 87443, 10, -4 }, { 8122, 10, -3 }, { 75044, 10, -4 } }, y { { -45121, 10, -4 }, { 39879, 10, -4 }, { 4354, 10, -3 }, { 26219, 10, -4 }, { 14638, 10, -4 }, { 35121, 10, -4 }, { 4879, 10, -4 }, { -15121, 10, -4 }, { 19879, 10, -4 }, { 34879, 10, -4 }, { -121, 10, -4 }, { -121, 10, -4 }, { -10121, 10, -4 }, { -10121, 10, -4 }, { 14879, 10, -4 }, { -25121, 10, -4 }, { 19879, 10, -4 }, { 29879, 10, -4 }, { -30121, 10, -4 }, { -30121, 10, -4 }, { 14533, 10, -4 }, { 29879, 10, -4 }, { 35226, 10, -4 }, { 19671, 10, -4 }, { 30087, 10, -4 }, { -40121, 10, -4 }, { -40121, 10, -4 }, { -45121, 10, -4 }, { 34879, 10, -4 }, { 19604, 10, -4 }, { 45121, 10, -4 }, { 5705, 10, -4 }, { -1197, 10, -4 }, { -1197, 10, -4 }, { 5705, 10, -4 }, { -15947, 10, -4 }, { -9044, 10, -4 }, { -9044, 10, -4 }, { -15947, 10, -4 }, { -27021, 10, -4 }, { -27021, 10, -4 }, { 8333, 10, -4 }, { 41426, 10, -4 }, { -43221, 10, -4 }, { -51321, 10, -4 }, { 14223, 10, -4 }, { 22684, 10, -4 }, { 24986, 10, -4 }, { 45145, 10, -4 }, { 51321, 10, -4 }, { 45097, 10, -4 } }, style { annotation { 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, 26, 27 }, aid2 { 15, 22, 18, 22, 17, 19, 20, 18, 21, 23, 26, 27, 24, 25, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 594, 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 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 '00000371E07BB1800400000000000000000000000000000000003C7881 000000000000B1F400001F02000000000C0EC19F3633F6F7081400A003266264008288292127A0 0998203EEE988D6EA2C5FBDB94342A6EC01BCAE827B0D0130E2040010202024000408002040404 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 "4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(triflu oromethyl)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-(3-chlorophenyl)-1-piperazinyl]-6,7-dimethoxy-2-(triflu oromethyl)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-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(triflu oromethyl)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-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(triflu oromethyl)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-(3-chlorophenyl)piperazino]-6,7-dimethoxy-2-(trifluorom ethyl)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/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-2 0(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2 ,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "VFYGQJQWTOBMMY-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 { 51, 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 { 452122688, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H20ClF3N4O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 45285731, 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)C(F)(F)F)N3CCN(CC3)C4=CC(=CC=C4)C l)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)C(F)(F)F)N3CCN(CC3)C4=CC(=CC=C4)C l)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 { 452122688, 10, -6 } } }, 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 } }