PC-Compounds ::= { { id { id cid 56588207 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 13, 14, 8, 10, 33, 10, 39, 40, 6, 7, 8, 9, 12, 10, 13, 14, 11, 15, 16, 18, 17, 34, 19, 20, 21, 35, 17, 36, 37, 22, 38, 23, 24, 25, 26, 22, 41, 42, 27, 43, 28, 44, 29, 45, 30, 46, 31, 47, 31, 48, 32, 49, 32, 50, 51, 52 }, order { double, double, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 52435, 10, -4 }, { 86521, 10, -4 }, { 62617, 10, -4 }, { 44822, 10, -4 }, { 65982, 10, -4 }, { 70981, 10, -4 }, { 56036, 10, -4 }, { 70048, 10, -4 }, { 79641, 10, -4 }, { 53957, 10, -4 }, { 79641, 10, -4 }, { 62321, 10, -4 }, { 49344, 10, -4 }, { 7983, 10, -3 }, { 88581, 10, -4 }, { 70981, 10, -4 }, { 62321, 10, -4 }, { 88581, 10, -4 }, { 39563, 10, -4 }, { 8292, 10, -3 }, { 97641, 10, -4 }, { 97641, 10, -4 }, { 32872, 10, -4 }, { 36473, 10, -4 }, { 92701, 10, -4 }, { 76229, 10, -4 }, { 2309, 10, -3 }, { 26691, 10, -4 }, { 95792, 10, -4 }, { 79319, 10, -4 }, { 2, 10, 0 }, { 891, 10, -2 }, { 63265, 10, -4 }, { 56951, 10, -4 }, { 88509, 10, -4 }, { 70981, 10, -4 }, { 56951, 10, -4 }, { 88509, 10, -4 }, { 44174, 10, -4 }, { 39806, 10, -4 }, { 102999, 10, -4 }, { 102999, 10, -4 }, { 34788, 10, -4 }, { 40622, 10, -4 }, { 9685, 10, -3 }, { 70164, 10, -4 }, { 18942, 10, -4 }, { 24775, 10, -4 }, { 101856, 10, -4 }, { 7517, 10, -3 }, { 13936, 10, -4 }, { 91016, 10, -4 } }, y { { 21267, 10, -4 }, { 1587, 10, -4 }, { -10457, 10, -4 }, { -9525, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 4324, 10, -4 }, { -3766, 10, -4 }, { 1903, 10, -3 }, { -5458, 10, -4 }, { 2903, 10, -3 }, { 1903, 10, -3 }, { 11756, 10, -4 }, { -5845, 10, -4 }, { 13683, 10, -4 }, { 3403, 10, -3 }, { 2903, 10, -3 }, { 34377, 10, -4 }, { 9677, 10, -4 }, { -15355, 10, -4 }, { 18822, 10, -4 }, { 29238, 10, -4 }, { 17109, 10, -4 }, { 166, 10, -4 }, { -17435, 10, -4 }, { -22787, 10, -4 }, { 1503, 10, -3 }, { -1913, 10, -4 }, { -26945, 10, -4 }, { -32297, 10, -4 }, { 5519, 10, -4 }, { -34377, 10, -4 }, { -16623, 10, -4 }, { 1593, 10, -3 }, { 7484, 10, -4 }, { 4023, 10, -3 }, { 3213, 10, -3 }, { 40576, 10, -4 }, { -15691, 10, -4 }, { -5881, 10, -4 }, { 15701, 10, -4 }, { 32359, 10, -4 }, { 23005, 10, -4 }, { -4441, 10, -4 }, { -12827, 10, -4 }, { -21498, 10, -4 }, { 19637, 10, -4 }, { -781, 10, -3 }, { -28234, 10, -4 }, { -36905, 10, -4 }, { 423, 10, -3 }, { -40273, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 7, 9, 9, 11, 11, 12, 15, 16, 18, 19, 19, 20, 20, 21, 23, 24, 25, 26, 27, 28, 29, 30 }, aid2 { 8, 10, 7, 8, 9, 12, 10, 11, 15, 16, 18, 17, 21, 17, 22, 23, 24, 25, 26, 22, 27, 28, 29, 30, 31, 31, 32, 32 } } } } } }, 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 { 666, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001600000003060 C1800000000000C1D400001E00100000000C0C819E0031B0D2C99000A803A6726400828029A700 20089921A044D888207AC095B1842188608002C8C9E71C8BC0AE80000200001000000000040000 200000000000000000'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-amino-5-benzoyl-4-(1-naphthyl)-1H-pyrrol-3-yl]-phenyl-m ethanone" }, { 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-amino-5-benzoyl-4-(1-naphthalenyl)-1H-pyrrol-3-yl]-phen ylmethanone" }, { 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-amino-5-benzoyl-4-naphthalen-1-yl-1H-pyrrol-3-yl )-phenylmethanone" }, { 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-amino-5-benzoyl-4-naphthalen-1-yl-1H-pyrrol-3-yl)-pheny lmethanone" }, { 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-azanyl-4-naphthalen-1-yl-5-(phenylcarbonyl)-1H-pyrrol-3 -yl]-phenyl-methanone" }, { 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-amino-5-benzoyl-4-(1-naphthyl)-1H-pyrrol-3-yl]-phenyl-m ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H20N2O2/c29-28-24(26(31)19-11-3-1-4-12-19)23(2 2-17-9-15-18-10-7-8-16-21(18)22)25(30-28)27(32)20-13-5-2-6-14-20/h1-17,30H,29H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CETVGUOXVXWARH-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 { 68, 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 "416.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=C C=CC=C5)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=C C=CC=C5)N" }, { 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 { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "416.152477885" } }, count { heavy-atom 32, 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 } } }