PC-Compound ::= { id { id cid 45969567 }, 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 { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 13, 27, 6, 7, 10, 8, 9, 11, 10, 17, 15, 17, 8, 31, 32, 9, 33, 34, 35, 38, 36, 37, 12, 13, 14, 15, 16, 18, 19, 39, 20, 22, 40, 23, 21, 41, 21, 42, 24, 43, 44, 24, 45, 25, 26, 46, 28, 47, 29, 48, 49, 50, 51, 30, 52, 30, 53, 54 }, order { 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, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 39875, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 4386, 10, -3 }, { 68671, 10, -4 }, { 72169, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 72169, 10, -4 }, { 54641, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -275, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { 275, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 32847, 10, -4 }, { -475, 10, -2 }, { 17292, 10, -4 }, { 325, 10, -2 }, { 27708, 10, -4 }, { 425, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -294, 10, -2 }, { 5954, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { 39046, 10, -4 }, { -537, 10, -2 }, { 14171, 10, -4 }, { 30829, 10, -4 }, { 456, 10, -2 }, { 213, 10, -2 }, { -27131, 10, -4 }, { -356, 10, -2 }, { -37869, 10, -4 }, { 537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 } }, 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 { 4, 4, 5, 5, 10, 11, 11, 12, 12, 13, 14, 15, 16, 18, 19, 20, 22, 23, 23, 25, 26, 28, 29 }, aid2 { 10, 17, 15, 17, 12, 13, 14, 15, 16, 18, 19, 20, 22, 21, 21, 24, 24, 25, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 531, 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 5 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78C1 020000000000B1F400001E00000000000C0CC19F0633F6F7081400A003266264008288292122A0 0998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E0000000000021000000000000004 2000000000000000'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-methoxyphenyl)piperazin-1-yl]-2-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-methoxyphenyl)-1-piperazinyl]-2-phenylquinazoline" }, { 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-methoxyphenyl)piperazin-1-yl]-2-phenylquinazoline" }, { 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-methoxyphenyl)piperazin-1-yl]-2-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-methoxyphenyl)piperazino]-2-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/C25H24N4O/c1-30-23-14-8-7-13-22(23)28-15-17-29(18-1 6-28)25-20-11-5-6-12-21(20)26-24(27-25)19-9-3-2-4-10-19/h2-14H,15-18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "FDZIDJOOTHCPRM-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 { 52, 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 { 396195011, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C25H24N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39648426, 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=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5" }, { 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 { 415, 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 { 396195011, 10, -6 } } }, count { heavy-atom 30, 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 } }