PC-Compound ::= { id { id cid 21003831 }, 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 }, 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, 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, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 13, 27, 6, 7, 10, 8, 9, 11, 10, 14, 14, 15, 8, 30, 31, 9, 28, 29, 34, 35, 32, 33, 12, 13, 16, 15, 18, 19, 17, 20, 21, 37, 22, 23, 36, 24, 38, 25, 39, 26, 40, 25, 41, 42, 43, 44, 45, 46, 47, 26, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 3732, 10, -3 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 63509, 10, -4 }, { 31951, 10, -4 }, { 63509, 10, -4 }, { 6001, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25, 10, -1 }, { 5, 10, -1 }, { -15, 10, -1 }, { 2, 10, 0 }, { 35, 10, -1 }, { 0, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { 14653, 10, -4 }, { -4, 10, 0 }, { 35347, 10, -4 }, { -4, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { 19792, 10, -4 }, { -45, 10, -1 }, { 30208, 10, -4 }, { -3, 10, 0 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { 288, 10, -2 }, { -269, 10, -2 }, { 8454, 10, -4 }, { -431, 10, -2 }, { 41546, 10, -4 }, { -431, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { 35369, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 }, { 16671, 10, -4 }, { -512, 10, -2 }, { 33329, 10, -4 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 } }, style { annotation { 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, 15, 16, 18, 19, 20, 21, 24 }, aid2 { 10, 14, 14, 15, 12, 13, 16, 15, 18, 19, 20, 21, 24, 25, 26, 25, 26 } } } } } }, 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 { 465, 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 '00000371E07BA0000000000000000000000000000000000000003C7881 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-isopropyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]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-propan-2-ylquinazoli ne" }, { 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-propan-2-ylquinazoli ne" }, { 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-propan-2-yl-quinazol ine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-isopropyl-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/C22H26N4O/c1-16(2)21-23-18-9-5-4-8-17(18)22(24-21)2 6-14-12-25(13-15-26)19-10-6-7-11-20(19)27-3/h4-11,16H,12-15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "QXEYXWQOUWEGSU-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 { 47, 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 { 362210661, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C22H26N4O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 36246804, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)C1=NC2=CC=CC=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(C)C1=NC2=CC=CC=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC" }, { 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 { 362210661, 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 4 } }