PC-Compounds ::= { { id { id cid 70679551 }, 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 }, element { 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, 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, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 18, 8, 11, 28, 11, 35, 36, 18, 40, 41, 7, 8, 9, 10, 13, 14, 11, 18, 12, 15, 16, 19, 17, 29, 20, 21, 30, 17, 31, 32, 22, 33, 23, 24, 22, 34, 37, 25, 38, 26, 39, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 52435, 10, -4 }, { 86521, 10, -4 }, { 53957, 10, -4 }, { 63662, 10, -4 }, { 8292, 10, -3 }, { 65982, 10, -4 }, { 70981, 10, -4 }, { 56036, 10, -4 }, { 70048, 10, -4 }, { 79641, 10, -4 }, { 62617, 10, -4 }, { 79641, 10, -4 }, { 62321, 10, -4 }, { 49344, 10, -4 }, { 88581, 10, -4 }, { 70981, 10, -4 }, { 62321, 10, -4 }, { 7983, 10, -3 }, { 88581, 10, -4 }, { 39563, 10, -4 }, { 97641, 10, -4 }, { 97641, 10, -4 }, { 36473, 10, -4 }, { 32872, 10, -4 }, { 26691, 10, -4 }, { 2309, 10, -3 }, { 2, 10, 0 }, { 48293, 10, -4 }, { 56951, 10, -4 }, { 88509, 10, -4 }, { 70981, 10, -4 }, { 56951, 10, -4 }, { 88509, 10, -4 }, { 102999, 10, -4 }, { 58646, 10, -4 }, { 69326, 10, -4 }, { 102999, 10, -4 }, { 40622, 10, -4 }, { 34788, 10, -4 }, { 88984, 10, -4 }, { 78771, 10, -4 }, { 24775, 10, -4 }, { 18942, 10, -4 }, { 13936, 10, -4 } }, y { { 16102, 10, -4 }, { -3578, 10, -4 }, { -10623, 10, -4 }, { -25567, 10, -4 }, { -2052, 10, -3 }, { 204, 10, -4 }, { 8865, 10, -4 }, { -841, 10, -4 }, { -8931, 10, -4 }, { 13865, 10, -4 }, { -15622, 10, -4 }, { 23865, 10, -4 }, { 13865, 10, -4 }, { 6591, 10, -4 }, { 8518, 10, -4 }, { 28865, 10, -4 }, { 23865, 10, -4 }, { -1101, 10, -3 }, { 29212, 10, -4 }, { 4512, 10, -4 }, { 13657, 10, -4 }, { 24073, 10, -4 }, { -4999, 10, -4 }, { 11944, 10, -4 }, { -7078, 10, -4 }, { 9864, 10, -4 }, { 354, 10, -4 }, { -13144, 10, -4 }, { 10765, 10, -4 }, { 2319, 10, -4 }, { 35065, 10, -4 }, { 26965, 10, -4 }, { 35411, 10, -4 }, { 10536, 10, -4 }, { -29212, 10, -4 }, { -28089, 10, -4 }, { 27194, 10, -4 }, { -9606, 10, -4 }, { 1784, 10, -3 }, { -2181, 10, -3 }, { -25128, 10, -4 }, { -12975, 10, -4 }, { 14472, 10, -4 }, { -935, 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 }, aid1 { 3, 3, 6, 6, 7, 7, 9, 10, 10, 12, 12, 13, 15, 16, 19, 20, 20, 21, 23, 24, 25, 26 }, aid2 { 8, 11, 8, 9, 10, 13, 11, 12, 15, 16, 19, 17, 21, 17, 22, 23, 24, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 56, 10, 1 } }, { 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 3 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000001600000003060 C0000000000000C1D400001E00100000000C0C819E0031B0D2C99000A803A7727400828029A700 20089921A044D888207AC0D5B1842188608002C8C9E71C8BC0AE80000200001000000000040000 200000000000000000'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 "2-amino-5-benzoyl-4-(1-naphthyl)-1H-pyrrole-3-carboxamide" }, { 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-amino-5-benzoyl-4-(1-naphthalenyl)-1H-pyrrole-3-carboxam ide" }, { 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 "2-amino-5-benzoyl-4-naphthalen-1-yl-1H-pyrrole-3-ca rboxamide" }, { 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 "2-amino-5-benzoyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxami de" }, { 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 "2-azanyl-4-naphthalen-1-yl-5-(phenylcarbonyl)-1H-pyrrole-3 -carboxamide" }, { 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 "2-amino-5-benzoyl-4-(1-naphthyl)-1H-pyrrole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H17N3O2/c23-21-18(22(24)27)17(16-12-6-10-13-7- 4-5-11-15(13)16)19(25-21)20(26)14-8-2-1-3-9-14/h1-12,25H,23H2,(H2,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PMIGMJVHADRWAD-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 { 43, 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 "355.132076794" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H17N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC=CC4=CC=CC=C43" }, { 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 { 102, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "355.132076794" } }, count { heavy-atom 27, 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 } } }