PC-Compounds ::= { { id { id cid 66507852 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 32, 33, 33, 35, 36, 36, 36 }, aid2 { 16, 30, 16, 7, 10, 12, 9, 10, 13, 10, 34, 34, 8, 11, 37, 9, 16, 14, 17, 18, 15, 38, 39, 19, 40, 41, 42, 43, 44, 23, 24, 20, 45, 21, 46, 25, 26, 22, 47, 22, 48, 27, 28, 49, 29, 50, 32, 51, 33, 52, 53, 54, 55, 31, 56, 31, 57, 36, 58, 59, 62, 35, 60, 35, 61, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, double, single, triple, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 11, below 37, parity any, type tetrahedral } }, 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, 62, 63, 64, 65, 66 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 } }, y { { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { -112, 10, -2 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { 12, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { -462, 10, -2 }, { -219, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { -381, 10, -2 }, { 462, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 11, 11, 15, 15, 17, 18, 19, 19, 20, 21, 23, 24, 25, 26, 28, 29, 32, 33 }, aid2 { 11, 17, 18, 23, 24, 20, 21, 25, 26, 22, 22, 28, 29, 32, 33, 31, 31, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 851, 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 4 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003060 C1000000000000015000001E00000000000C28E19806330883000400B80224D26C008200012000 000988010804C888243A80B9118630086E800288A94798C8E08E40000000000000008000000000 000000000000000000'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 "ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(p-tolyl)-4H-pyrimidine-5-carboxylate" }, { 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 "2-cyanoimino-6-methyl-4-(4-methylphenyl)-1,3-bis(phenylmet hyl)-4H-pyrimidine-5-carboxylic acid ethyl ester" }, { 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 "ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5- carboxylate" }, { 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 "ethyl 1,3-dibenzyl-2-cyanoimino-6-methyl-4-(4-methylphenyl)-4H-pyrimidine-5-carboxy late" }, { 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 "ethyl 2-cyanoimino-6-methyl-4-(4-methylphenyl)-1,3-bis(phenylmethyl)-4H-pyrimidine- 5-carboxylate" }, { 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 "1,3-dibenzyl-2-cyanoimino-6-methyl-4-(p-tolyl)-4H-pyrimidi ne-5-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H30N4O2/c1-4-36-29(35)27-23(3)33(19-24-11-7-5- 8-12-24)30(32-21-31)34(20-25-13-9-6-10-14-25)28(27)26-17-15-22(2)16-18-26/h5-1 8,28H,4,19-20H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SJALIEMLIOBOND-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 { 54, 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 "478.23687621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H30N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "478.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(N(C(=NC#N)N(C1C2=CC=C(C=C2)C)CC3=CC=CC=C3)CC4 =CC=CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(N(C(=NC#N)N(C1C2=CC=C(C=C2)C)CC3=CC=CC=C3)CC4 =CC=CC=C4)C" }, { 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 { 689, 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 "478.23687621" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }