PC-Compound ::= { id { id cid 53346484 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 24, 25, 26, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38 }, aid2 { 9, 10, 22, 27, 28, 11, 27, 46, 14, 19, 22, 22, 24, 28, 9, 10, 11, 39, 42, 43, 40, 41, 44, 45, 13, 16, 17, 18, 20, 21, 15, 47, 48, 25, 26, 55, 56, 57, 49, 50, 51, 52, 53, 54, 23, 31, 25, 58, 26, 59, 28, 32, 29, 60, 61, 62, 63, 30, 33, 34, 35, 36, 37, 64, 38, 65, 35, 66, 36, 67, 68, 69, 38, 70, 71 }, order { single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single } }, coords { { type { twod, submitted }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 2, 10, 0 }, { 49568, 10, -4 }, { 58228, 10, -4 }, { 66888, 10, -4 }, { 40908, 10, -4 }, { 66888, 10, -4 }, { 58228, 10, -4 }, { 32247, 10, -4 }, { 22588, 10, -4 }, { 29659, 10, -4 }, { 40908, 10, -4 }, { 32247, 10, -4 }, { 40908, 10, -4 }, { 66888, 10, -4 }, { 58228, 10, -4 }, { 23587, 10, -4 }, { 37247, 10, -4 }, { 27247, 10, -4 }, { 75549, 10, -4 }, { 40908, 10, -4 }, { 49568, 10, -4 }, { 58228, 10, -4 }, { 75549, 10, -4 }, { 49568, 10, -4 }, { 49568, 10, -4 }, { 58228, 10, -4 }, { 49568, 10, -4 }, { 66888, 10, -4 }, { 49568, 10, -4 }, { 49568, 10, -4 }, { 84488, 10, -4 }, { 84488, 10, -4 }, { 58228, 10, -4 }, { 40908, 10, -4 }, { 58228, 10, -4 }, { 40908, 10, -4 }, { 93549, 10, -4 }, { 93549, 10, -4 }, { 31438, 10, -4 }, { 35648, 10, -4 }, { 28055, 10, -4 }, { 166, 10, -2 }, { 24193, 10, -4 }, { 47014, 10, -4 }, { 43028, 10, -4 }, { 35538, 10, -4 }, { 69009, 10, -4 }, { 72994, 10, -4 }, { 31878, 10, -4 }, { 40347, 10, -4 }, { 42617, 10, -4 }, { 32617, 10, -4 }, { 24147, 10, -4 }, { 21878, 10, -4 }, { 20487, 10, -4 }, { 18218, 10, -4 }, { 26687, 10, -4 }, { 35538, 10, -4 }, { 49568, 10, -4 }, { 43462, 10, -4 }, { 47447, 10, -4 }, { 49568, 10, -4 }, { 63598, 10, -4 }, { 84416, 10, -4 }, { 84416, 10, -4 }, { 63598, 10, -4 }, { 35538, 10, -4 }, { 63598, 10, -4 }, { 35538, 10, -4 }, { 98906, 10, -4 }, { 98906, 10, -4 } }, y { { 61572, 10, -4 }, { -255, 10, -2 }, { 395, 10, -2 }, { 45, 10, -2 }, { 395, 10, -2 }, { -255, 10, -2 }, { -105, 10, -2 }, { 545, 10, -2 }, { 51912, 10, -4 }, { 6416, 10, -3 }, { 495, 10, -2 }, { -555, 10, -2 }, { -505, 10, -2 }, { -355, 10, -2 }, { -405, 10, -2 }, { -605, 10, -2 }, { -6416, 10, -3 }, { -46839, 10, -4 }, { -205, 10, -2 }, { -405, 10, -2 }, { -555, 10, -2 }, { -205, 10, -2 }, { -105, 10, -2 }, { -55, 10, -2 }, { -355, 10, -2 }, { -505, 10, -2 }, { 345, 10, -2 }, { -55, 10, -2 }, { 45, 10, -2 }, { 245, 10, -2 }, { -25846, 10, -4 }, { -5153, 10, -4 }, { 95, 10, -2 }, { 95, 10, -2 }, { 195, 10, -2 }, { 195, 10, -2 }, { -20708, 10, -4 }, { -10291, 10, -4 }, { 48354, 10, -4 }, { 65764, 10, -4 }, { 70148, 10, -4 }, { 50308, 10, -4 }, { 45924, 10, -4 }, { 48424, 10, -4 }, { 55327, 10, -4 }, { 364, 10, -2 }, { -41326, 10, -4 }, { -34423, 10, -4 }, { -6726, 10, -3 }, { -69529, 10, -4 }, { -6106, 10, -3 }, { -43739, 10, -4 }, { -4147, 10, -3 }, { -49939, 10, -4 }, { -5513, 10, -3 }, { -636, 10, -2 }, { -65869, 10, -4 }, { -374, 10, -2 }, { -617, 10, -2 }, { -4423, 10, -4 }, { -11326, 10, -4 }, { -293, 10, -2 }, { -536, 10, -2 }, { -32046, 10, -4 }, { 1047, 10, -4 }, { 64, 10, -2 }, { 64, 10, -2 }, { 226, 10, -2 }, { 226, 10, -2 }, { -23828, 10, -4 }, { -7171, 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 { 6, 6, 7, 7, 13, 13, 15, 15, 19, 19, 20, 21, 23, 23, 29, 29, 30, 30, 31, 32, 33, 34, 37 }, aid2 { 19, 22, 22, 28, 20, 21, 25, 26, 23, 31, 25, 26, 28, 32, 33, 34, 35, 36, 37, 38, 35, 36, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 85, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B38000000000000000000000000004800000000003C60C1 000000000000B15000001E00100000000F08E1980633C083C00400880225525000820000250200 0888810864C888203AC0D5918421886A9722C8C9E71888C08FC000000000020000800000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-quinazolin-3-yl ]methyl]-N-(oxetan-3-ylmethyl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-3-quinazolinyl] methyl]-N-(3-oxetanylmethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxoquinazolin-3-yl] methyl]-N-(oxetan-3-ylmethyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[1-[(4-tert-butylphenyl)methyl]-2,4-bis(oxidanylidene)qui nazolin-3-yl]methyl]-N-(oxetan-3-ylmethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-[[1-(4-tert-butylbenzyl)-2,4-diketo-quinazolin-3-yl]methyl ]-N-(oxetan-3-ylmethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C31H33N3O4/c1-31(2,3)25-14-10-22(11-15-25)17-33-27- 7-5-4-6-26(27)29(36)34(30(33)37)18-21-8-12-24(13-9-21)28(35)32-16-23-19-38-20- 23/h4-15,23H,16-20H2,1-3H3,(H,32,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "HOZCHBVFHZXGRW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 511247107, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C31H33N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51161142, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4 )C(=O)NCC5COC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4 )C(=O)NCC5COC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 79, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 511247107, 10, -6 } } }, count { heavy-atom 38, 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 2 } }