PC-Compound ::= { id { id cid 8055580 }, 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 { 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, 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, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 20, 27, 10, 11, 12, 13, 14, 17, 9, 12, 9, 16, 7, 8, 9, 28, 8, 29, 30, 31, 32, 13, 34, 35, 14, 33, 36, 15, 37, 38, 39, 40, 16, 18, 19, 20, 21, 22, 41, 23, 42, 24, 25, 43, 23, 44, 45, 26, 46, 26, 47, 48, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 { { 3, 10, 0 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 6492, 10, -3 }, { 6492, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 73981, 10, -4 }, { 73981, 10, -4 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 2134, 10, -3 }, { 34384, 10, -4 }, { 2975, 10, -3 }, { 2025, 10, -3 }, { 14174, 10, -4 }, { 18923, 10, -4 }, { 62087, 10, -4 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 58101, 10, -4 }, { 32554, 10, -4 }, { 3654, 10, -3 }, { 58101, 10, -4 }, { 62087, 10, -4 }, { 64848, 10, -4 }, { 64848, 10, -4 }, { 6135, 10, -3 }, { 79338, 10, -4 }, { 79338, 10, -4 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 4732, 10, -3 }, { 1824, 10, -3 }, { 1597, 10, -3 }, { 2444, 10, -3 } }, y { { -2433, 10, -3 }, { 567, 10, -3 }, { -1433, 10, -3 }, { 2067, 10, -3 }, { 3567, 10, -3 }, { 3567, 10, -3 }, { 4433, 10, -3 }, { 3567, 10, -3 }, { 3067, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 1567, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 2067, 10, -3 }, { 3067, 10, -3 }, { -2433, 10, -3 }, { 15323, 10, -4 }, { 36016, 10, -4 }, { -2933, 10, -3 }, { -2933, 10, -3 }, { 20462, 10, -4 }, { 30878, 10, -4 }, { -3933, 10, -3 }, { -3933, 10, -3 }, { -4433, 10, -3 }, { -2933, 10, -3 }, { 40054, 10, -4 }, { 48315, 10, -4 }, { 48315, 10, -4 }, { 3779, 10, -3 }, { 29564, 10, -4 }, { -407, 10, -4 }, { 6496, 10, -4 }, { -407, 10, -4 }, { 6496, 10, -4 }, { -8254, 10, -4 }, { -15156, 10, -4 }, { -15156, 10, -4 }, { -8254, 10, -4 }, { 9124, 10, -4 }, { 42216, 10, -4 }, { -2623, 10, -3 }, { 17341, 10, -4 }, { 33999, 10, -4 }, { -4243, 10, -3 }, { -4243, 10, -3 }, { -5053, 10, -3 }, { -23961, 10, -4 }, { -3243, 10, -3 }, { -347, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 12, 15, 15, 16, 17, 17, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 9, 12, 9, 16, 15, 16, 18, 19, 20, 21, 22, 23, 24, 25, 23, 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 { 491, 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 '00000371E07BA0000000000000000000000018000000000000003C7881 000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122A0 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 "2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoli ne" }, { 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-cyclopropyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoli ne" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoli ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoli ne" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-cyclopropyl-4-[4-(2-methoxyphenyl)piperazino]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/C22H24N4O/c1-27-20-9-5-4-8-19(20)25-12-14-26(15-13- 25)22-17-6-2-3-7-18(17)23-21(24-22)16-10-11-16/h2-9,16H,10-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "AUUOZQFWVNCFOW-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 { 41, 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 { 360195011, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H24N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36045216, 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)C5CC5" }, { 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)C5CC5" }, { 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 { 360195011, 10, -6 } } }, count { heavy-atom 27, 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 } }