PC-Compounds ::= { { id { id cid 56924668 }, 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 }, element { cl, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 32, 34, 34 }, aid2 { 33, 17, 30, 19, 23, 16, 19, 34, 58, 10, 11, 16, 9, 10, 12, 11, 13, 15, 14, 19, 35, 36, 17, 37, 18, 38, 39, 40, 41, 20, 18, 42, 21, 22, 25, 43, 26, 44, 28, 29, 27, 31, 32, 33, 45, 33, 46, 34, 47, 48, 31, 49, 32, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 10635, 10, -3 }, { 2866, 10, -3 }, { 63638, 10, -4 }, { 60531, 10, -4 }, { 50746, 10, -4 }, { 33352, 10, -4 }, { 64103, 10, -4 }, { 64103, 10, -4 }, { 54641, 10, -4 }, { 69939, 10, -4 }, { 54641, 10, -4 }, { 6721, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 6721, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 83673, 10, -4 }, { 80102, 10, -4 }, { 5696, 10, -3 }, { 43603, 10, -4 }, { 93458, 10, -4 }, { 89887, 10, -4 }, { 36924, 10, -4 }, { 60066, 10, -4 }, { 47175, 10, -4 }, { 2, 10, 0 }, { 53388, 10, -4 }, { 40496, 10, -4 }, { 96565, 10, -4 }, { 40031, 10, -4 }, { 72679, 10, -4 }, { 71035, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 79939, 10, -4 }, { 86139, 10, -4 }, { 79939, 10, -4 }, { 31951, 10, -4 }, { 81747, 10, -4 }, { 75961, 10, -4 }, { 97599, 10, -4 }, { 91813, 10, -4 }, { 31455, 10, -4 }, { 33099, 10, -4 }, { 66133, 10, -4 }, { 45248, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 55314, 10, -4 }, { 34429, 10, -4 }, { 455, 10, -2 }, { 43856, 10, -4 }, { 35279, 10, -4 } }, y { { -53767, 10, -4 }, { -17966, 10, -4 }, { 6535, 10, -4 }, { -52962, 10, -4 }, { -5033, 10, -4 }, { 53255, 10, -4 }, { -36013, 10, -4 }, { -19919, 10, -4 }, { -22966, 10, -4 }, { -27966, 10, -4 }, { -32966, 10, -4 }, { -10414, 10, -4 }, { -17966, 10, -4 }, { -37966, 10, -4 }, { -27966, 10, -4 }, { -45519, 10, -4 }, { -22966, 10, -4 }, { -32966, 10, -4 }, { -2971, 10, -4 }, { -47581, 10, -4 }, { -40138, 10, -4 }, { -57086, 10, -4 }, { 13978, 10, -4 }, { 28864, 10, -4 }, { -422, 10, -2 }, { -59148, 10, -4 }, { 36307, 10, -4 }, { 23483, 10, -4 }, { 11916, 10, -4 }, { -22966, 10, -4 }, { 30926, 10, -4 }, { 19358, 10, -4 }, { -51705, 10, -4 }, { 45812, 10, -4 }, { -13334, 10, -4 }, { -5534, 10, -4 }, { -11766, 10, -4 }, { -44166, 10, -4 }, { -34166, 10, -4 }, { -27966, 10, -4 }, { -21766, 10, -4 }, { -36066, 10, -4 }, { -34244, 10, -4 }, { -61701, 10, -4 }, { -37585, 10, -4 }, { -65041, 10, -4 }, { 39227, 10, -4 }, { 31428, 10, -4 }, { 24761, 10, -4 }, { 6022, 10, -4 }, { -17597, 10, -4 }, { -26066, 10, -4 }, { -28335, 10, -4 }, { 36819, 10, -4 }, { 1808, 10, -3 }, { 42892, 10, -4 }, { 50691, 10, -4 }, { 59148, 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 { 7, 7, 8, 8, 9, 9, 11, 13, 14, 17, 20, 20, 21, 22, 23, 23, 24, 24, 25, 26, 28, 29 }, aid2 { 10, 11, 9, 10, 11, 13, 14, 17, 18, 18, 21, 22, 25, 26, 28, 29, 31, 32, 33, 33, 31, 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 { 689, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07A38000400000000000000000000000001600000003060 C000000000005801F400001E02000800000C0EA19E2232CEF30C1600A80325F25C008288202527 20089821366ED80C36F2C5B79B867B28E4C411C8E987BCD9F39EA4400100000200004880020000 040000000000000000'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 "[4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]acetate" }, { 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-[1-[(4-chlorophenyl)-oxomethyl]-5-methoxy-2-methyl-3-ind olyl]acetic acid [4-(2-hydroxyethyl)phenyl] ester" }, { 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 "[4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate" }, { 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 "[4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate" }, { 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 "[4-(2-hydroxyethyl)phenyl] 2-[1-(4-chlorophenyl)carbonyl-5-methoxy-2-methyl-indol-3-yl]ethanoate" }, { 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-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-indol-3-yl]aceti c acid [4-(2-hydroxyethyl)phenyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H24ClNO5/c1-17-23(16-26(31)34-21-9-3-18(4-10-2 1)13-14-30)24-15-22(33-2)11-12-25(24)29(17)27(32)19-5-7-20(28)8-6-19/h3-12,15, 30H,13-14,16H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VDBFBIVPSWDNPN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 57, 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 "477.1343006" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H24ClNO5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "477.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC =C(C=C4)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC =C(C=C4)CCO" }, { 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 { 778, 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 "477.1343006" } }, 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 } } }