PC-Compounds ::= { { id { id cid 9537612 }, 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 }, element { br, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 30 }, aid2 { 28, 11, 13, 14, 8, 11, 13, 9, 11, 14, 19, 24, 47, 10, 31, 32, 12, 33, 34, 16, 35, 36, 17, 37, 38, 15, 15, 19, 18, 39, 40, 20, 21, 41, 42, 43, 44, 22, 45, 23, 46, 25, 48, 25, 49, 26, 27, 50, 28, 51, 29, 52, 30, 30, 53, 54 }, order { 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, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 14, right 19, rtop 7, rbottom 44, parity same, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 112163, 10, -4 }, { 120632, 10, -4 }, { 118363, 10, -4 }, { 49272, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 6001, 10, -3 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 275, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { 144, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 306, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 }, { 213, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 17, 17, 20, 21, 22, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 20, 21, 22, 23, 25, 25, 26, 27, 28, 29, 30, 30 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 66, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000010000000000000000000000000000000003C60 80000000000000014000001E0050000001AC08C1980433C083C000008802255650008200002102 040888810864E888202AC8D191842008689722C8CAD71080800E00000000010000000000000002 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(3-bromoanilino)methylene]-1-butyl-3-(2-phenylethy l)hexahydropyrimidine-2,4,6-trione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(3-bromoanilino)methylidene]-1-butyl-3-(2-phenylet hyl)-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(3-bromoanilino)methylidene]-1-butyl-3-(2-p henylethyl)-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(3-bromoanilino)methylidene]-1-butyl-3-(2-phenylet hyl)-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[[(3-bromophenyl)amino]methylidene]-1-butyl-3-(2-ph enylethyl)-1,3-diazinane-2,4,6-trione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[(3-bromoanilino)methylene]-1-butyl-3-phenethyl-bar bituric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H24BrN3O3/c1-2-3-13-26-21(28)20(16-25-19-11-7- 10-18(24)15-19)22(29)27(23(26)30)14-12-17-8-5-4-6-9-17/h4-11,15-16,25H,2-3,12- 14H2,1H3/b20-16+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YEXVMMIGYKWLAN-CAPFRKAQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 49, 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 "469.10010" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H24BrN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C(=O)C(=CNC2=CC(=CC=C2)Br)C(=O)N(C1=O)CCC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCN1C(=O)/C(=C\NC2=CC(=CC=C2)Br)/C(=O)N(C1=O)CCC3=CC=CC= C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 697, 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 "469.10010" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }