PC-Compounds ::= { { id { id cid 56656258 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 31, 34, 34, 34 }, aid2 { 29, 34, 7, 10, 13, 10, 21, 14, 21, 35, 32, 33, 8, 11, 9, 12, 10, 14, 17, 18, 19, 20, 15, 16, 22, 23, 36, 24, 37, 25, 38, 26, 39, 27, 40, 28, 41, 42, 32, 33, 29, 43, 29, 44, 30, 45, 30, 46, 31, 47, 31, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, single, single, double, single, single, single, triple, triple, double, single, single, single, double, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, 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 }, conformers { { x { { 75549, 10, -4 }, { 63122, 10, -4 }, { 45, 10, -1 }, { 3634, 10, -3 }, { 2, 10, 0 }, { 5, 10, 0 }, { 68958, 10, -4 }, { 63122, 10, -4 }, { 5366, 10, -3 }, { 5366, 10, -3 }, { 78958, 10, -4 }, { 66229, 10, -4 }, { 66229, 10, -4 }, { 45, 10, -1 }, { 59551, 10, -4 }, { 76014, 10, -4 }, { 83958, 10, -4 }, { 83958, 10, -4 }, { 59551, 10, -4 }, { 76014, 10, -4 }, { 3634, 10, -3 }, { 4, 10, 0 }, { 62657, 10, -4 }, { 79121, 10, -4 }, { 93958, 10, -4 }, { 93958, 10, -4 }, { 62657, 10, -4 }, { 79121, 10, -4 }, { 72442, 10, -4 }, { 98958, 10, -4 }, { 72442, 10, -4 }, { 3, 10, 0 }, { 45, 10, -1 }, { 6887, 10, -3 }, { 3097, 10, -3 }, { 53484, 10, -4 }, { 80155, 10, -4 }, { 80858, 10, -4 }, { 80858, 10, -4 }, { 53484, 10, -4 }, { 80155, 10, -4 }, { 3097, 10, -3 }, { 58517, 10, -4 }, { 85188, 10, -4 }, { 97058, 10, -4 }, { 97058, 10, -4 }, { 58517, 10, -4 }, { 85188, 10, -4 }, { 105159, 10, -4 }, { 74368, 10, -4 }, { 64256, 10, -4 }, { 6473, 10, -3 }, { 73485, 10, -4 } }, y { { -37594, 10, -4 }, { 427, 10, -4 }, { -1526, 10, -4 }, { 13474, 10, -4 }, { 27134, 10, -4 }, { 44455, 10, -4 }, { 8474, 10, -4 }, { 16521, 10, -4 }, { 13474, 10, -4 }, { 3474, 10, -4 }, { 8474, 10, -4 }, { 26027, 10, -4 }, { -9078, 10, -4 }, { 18474, 10, -4 }, { -16521, 10, -4 }, { -11141, 10, -4 }, { -186, 10, -4 }, { 17134, 10, -4 }, { 3347, 10, -3 }, { 28089, 10, -4 }, { 3474, 10, -4 }, { 27134, 10, -4 }, { -26027, 10, -4 }, { -20646, 10, -4 }, { -186, 10, -4 }, { 17134, 10, -4 }, { 42975, 10, -4 }, { 37594, 10, -4 }, { -28089, 10, -4 }, { 8474, 10, -4 }, { 45037, 10, -4 }, { 27134, 10, -4 }, { 35795, 10, -4 }, { -45037, 10, -4 }, { 16574, 10, -4 }, { -15243, 10, -4 }, { -6526, 10, -4 }, { -5556, 10, -4 }, { 22504, 10, -4 }, { 32191, 10, -4 }, { 23474, 10, -4 }, { 374, 10, -4 }, { -30641, 10, -4 }, { -21924, 10, -4 }, { -5556, 10, -4 }, { 22504, 10, -4 }, { 47589, 10, -4 }, { 38873, 10, -4 }, { 8474, 10, -4 }, { 5093, 10, -3 }, { -40896, 10, -4 }, { -49652, 10, -4 }, { -49178, 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 { 2, 2, 7, 8, 9, 11, 11, 12, 12, 13, 13, 15, 16, 17, 18, 19, 20, 23, 24, 25, 26, 27, 28 }, aid2 { 7, 10, 8, 9, 10, 17, 18, 19, 20, 15, 16, 23, 24, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 855, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000001600000003060 C100000000004001D400001E00100000000C0C819E0633F693CC1400B00726636400A288292122 200998A02E6C988CA6E2C4F99B84302864C013C8E827B0C0C00E80400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[7-(4-methoxyphenyl)-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrim idin-4-ylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[7-(4-methoxyphenyl)-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrim idin-4-ylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[7-(4-methoxyphenyl)-5,6-diphenyl-3H-pyrrolo[2,3- d]pyrimidin-4-ylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[7-(4-methoxyphenyl)-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrim idin-4-ylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[7-(4-methoxyphenyl)-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrim idin-4-ylidene]propanedinitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[7-(4-methoxyphenyl)-5,6-diphenyl-3H-pyrrolo[2,3-d]pyrim idin-4-ylidene]malononitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H19N5O/c1-34-23-14-12-22(13-15-23)33-27(20-10- 6-3-7-11-20)24(19-8-4-2-5-9-19)25-26(21(16-29)17-30)31-18-32-28(25)33/h2-15,18 H,1H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MZJRTEQNJTUZCA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.15896025" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H19N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C(=C(C3=C2N=CNC3=C(C#N)C#N)C4=CC=CC=C4)C5 =CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C(=C(C3=C2N=CNC3=C(C#N)C#N)C4=CC=CC=C4)C5 =CC=CC=C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 861, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.15896025" } }, 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 } } }