PC-Compounds ::= { { id { id cid 50944082 }, 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 }, element { 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, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 11, 16, 19, 9, 10, 11, 13, 16, 19, 14, 16, 18, 8, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 12, 20, 21, 15, 43, 44, 17, 25, 22, 23, 19, 26, 24, 45, 46, 22, 47, 23, 48, 49, 50, 29, 30, 27, 51, 28, 52, 28, 53, 54, 32, 55, 33, 56, 32, 33, 34, 57, 58, 59, 60, 61 }, order { double, double, double, 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, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 88468, 10, -4 }, { 83468, 10, -4 }, { 81777, 10, -4 }, { 73686, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 92616, 10, -4 }, { 93484, 10, -4 }, { 89132, 10, -4 }, { 81552, 10, -4 }, { 78677, 10, -4 }, { 86792, 10, -4 }, { 73038, 10, -4 }, { 67486, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 } }, y { { 41488, 10, -4 }, { -23512, 10, -4 }, { 6488, 10, -4 }, { 41488, 10, -4 }, { -8512, 10, -4 }, { -23512, 10, -4 }, { 44852, 10, -4 }, { 53512, 10, -4 }, { 3742, 10, -3 }, { 51433, 10, -4 }, { 36488, 10, -4 }, { 26488, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { 6488, 10, -4 }, { -18512, 10, -4 }, { -8512, 10, -4 }, { -33512, 10, -4 }, { -3512, 10, -4 }, { 21488, 10, -4 }, { 21488, 10, -4 }, { 11488, 10, -4 }, { 11488, 10, -4 }, { -38512, 10, -4 }, { -23859, 10, -4 }, { -3166, 10, -4 }, { -1872, 10, -3 }, { -8304, 10, -4 }, { -33512, 10, -4 }, { -48512, 10, -4 }, { -48512, 10, -4 }, { -38512, 10, -4 }, { -53512, 10, -4 }, { -53512, 10, -4 }, { 40244, 10, -4 }, { 48496, 10, -4 }, { 56034, 10, -4 }, { 59409, 10, -4 }, { 32051, 10, -4 }, { 33776, 10, -4 }, { 57599, 10, -4 }, { 51433, 10, -4 }, { -9338, 10, -4 }, { -2436, 10, -4 }, { -32436, 10, -4 }, { -39338, 10, -4 }, { 24588, 10, -4 }, { 24588, 10, -4 }, { 8388, 10, -4 }, { 8388, 10, -4 }, { -30058, 10, -4 }, { 3034, 10, -4 }, { -21841, 10, -4 }, { -5183, 10, -4 }, { -27312, 10, -4 }, { -51612, 10, -4 }, { -35412, 10, -4 }, { -59712, 10, -4 }, { -58882, 10, -4 }, { -56612, 10, -4 }, { -48143, 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 { 5, 5, 6, 6, 12, 12, 14, 14, 15, 15, 17, 17, 20, 21, 24, 24, 25, 26, 27, 29, 30, 31, 31 }, aid2 { 16, 19, 14, 16, 20, 21, 17, 25, 22, 23, 19, 26, 22, 23, 29, 30, 27, 28, 28, 32, 33, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 748, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003C60 C1000000000000B15000001E00000000000C08C1980433C0830000008802255250008200002502 000888010864C888203AC0D591842188688722C8C9E71888008E40000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(p-tolylmethyl)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]met hyl]quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methylphenyl)methyl]-3-[[4-[oxo(1-pyrrolidinyl)methy l]phenyl]methyl]quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methylphenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)p henyl]methyl]quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methylphenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)p henyl]methyl]quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(4-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylcarbonylph enyl)methyl]quinazoline-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-methylbenzyl)-3-[4-(pyrrolidine-1-carbonyl)benzyl]qui nazoline-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H27N3O3/c1-20-8-10-21(11-9-20)18-30-25-7-3-2-6 -24(25)27(33)31(28(30)34)19-22-12-14-23(15-13-22)26(32)29-16-4-5-17-29/h2-3,6- 15H,4-5,16-19H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KAZIPQMPFZGMLL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )N5CCCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O )N5CCCC5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 609, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.20524173" } }, count { heavy-atom 34, 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 } } }