PC-Compounds ::= { { id { id cid 70013282 }, 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, 59, 60, 61, 62, 63, 64 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 35, 35, 35 }, aid2 { 10, 11, 25, 58, 28, 60, 28, 32, 35, 14, 15, 18, 8, 9, 10, 36, 9, 37, 38, 39, 40, 41, 42, 19, 20, 13, 14, 17, 15, 16, 23, 28, 21, 22, 24, 25, 27, 43, 44, 21, 45, 22, 46, 47, 48, 26, 49, 29, 50, 51, 26, 52, 30, 31, 53, 54, 55, 32, 56, 33, 57, 34, 34, 59, 61, 62, 63, 64 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, 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, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 73239, 10, -4 }, { 25369, 10, -4 }, { 81648, 10, -4 }, { 81648, 10, -4 }, { 56775, 10, -4 }, { 60812, 10, -4 }, { 8613, 10, -3 }, { 93574, 10, -4 }, { 84068, 10, -4 }, { 83024, 10, -4 }, { 70132, 10, -4 }, { 5135, 10, -3 }, { 60812, 10, -4 }, { 5135, 10, -3 }, { 66648, 10, -4 }, { 63919, 10, -4 }, { 4269, 10, -3 }, { 63919, 10, -4 }, { 60347, 10, -4 }, { 76811, 10, -4 }, { 5724, 10, -3 }, { 73704, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5724, 10, -3 }, { 76648, 10, -4 }, { 3403, 10, -3 }, { 60347, 10, -4 }, { 47455, 10, -4 }, { 53669, 10, -4 }, { 40777, 10, -4 }, { 43884, 10, -4 }, { 50097, 10, -4 }, { 91324, 10, -4 }, { 98453, 10, -4 }, { 96494, 10, -4 }, { 84942, 10, -4 }, { 77872, 10, -4 }, { 8323, 10, -3 }, { 89162, 10, -4 }, { 67744, 10, -4 }, { 69388, 10, -4 }, { 56207, 10, -4 }, { 82877, 10, -4 }, { 51174, 10, -4 }, { 77845, 10, -4 }, { 4269, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 2866, 10, -3 }, { 3713, 10, -3 }, { 2866, 10, -3 }, { 3093, 10, -3 }, { 66414, 10, -4 }, { 45529, 10, -4 }, { 2, 10, 0 }, { 3471, 10, -3 }, { 87848, 10, -4 }, { 39743, 10, -4 }, { 45482, 10, -4 }, { 45956, 10, -4 }, { 54712, 10, -4 } }, y { { 41804, 10, -4 }, { 5736, 10, -4 }, { 4396, 10, -4 }, { -12925, 10, -4 }, { -55713, 10, -4 }, { -12312, 10, -4 }, { 53371, 10, -4 }, { 6005, 10, -3 }, { 63156, 10, -4 }, { 43866, 10, -4 }, { 32299, 10, -4 }, { 736, 10, -4 }, { 3783, 10, -4 }, { -9264, 10, -4 }, { -4264, 10, -4 }, { 13288, 10, -4 }, { 5736, 10, -4 }, { -21817, 10, -4 }, { 30236, 10, -4 }, { 24856, 10, -4 }, { 20731, 10, -4 }, { 1535, 10, -3 }, { -14264, 10, -4 }, { 15736, 10, -4 }, { 736, 10, -4 }, { -9264, 10, -4 }, { -2926, 10, -3 }, { -4264, 10, -4 }, { 20736, 10, -4 }, { -38765, 10, -4 }, { -27198, 10, -4 }, { -46208, 10, -4 }, { -34641, 10, -4 }, { -44146, 10, -4 }, { -63156, 10, -4 }, { 49986, 10, -4 }, { 56224, 10, -4 }, { 65519, 10, -4 }, { 69294, 10, -4 }, { 62951, 10, -4 }, { 37669, 10, -4 }, { 42992, 10, -4 }, { -26696, 10, -4 }, { -18897, 10, -4 }, { 34851, 10, -4 }, { 26134, 10, -4 }, { 19453, 10, -4 }, { 10736, 10, -4 }, { -20464, 10, -4 }, { 14659, 10, -4 }, { 21562, 10, -4 }, { -12364, 10, -4 }, { 26105, 10, -4 }, { 23836, 10, -4 }, { 15366, 10, -4 }, { -40044, 10, -4 }, { -21304, 10, -4 }, { 2636, 10, -4 }, { -33362, 10, -4 }, { 4396, 10, -4 }, { -4876, 10, -3 }, { -59016, 10, -4 }, { -67771, 10, -4 }, { -67297, 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 { 6, 6, 11, 11, 12, 12, 12, 13, 14, 16, 16, 17, 19, 20, 23, 25, 27, 27, 30, 31, 32, 33 }, aid2 { 14, 15, 19, 20, 13, 14, 17, 15, 23, 21, 22, 25, 21, 22, 26, 26, 30, 31, 32, 33, 34, 34 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 705, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 9 }, { 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 '00000371E07A38000000000000000000000018000001600000003060 C000000000005801F400001E00000800000D0CE19E0632CEF30C1600A80324F24C048288202722 2008D821BE6CD80E26F2C6B5BB867928E4C011D8F907B8D9F39EA0400140001A00004080028000 340000000000000000'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 "3-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-5-hydroxy-1-[(3-m ethoxyphenyl)methyl]indole-2-carboxylic acid" }, { 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 "3-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-5-hydroxy-1-[(3-m ethoxyphenyl)methyl]-2-indolecarboxylic acid" }, { 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 "3-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-5-hydroxy-1-[(3-m ethoxyphenyl)methyl]indole-2-carboxylic acid" }, { 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 "3-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-5-hydroxy-1-[(3-m ethoxyphenyl)methyl]indole-2-carboxylic acid" }, { 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 "3-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-1-[(3-methoxyphen yl)methyl]-5-oxidanyl-indole-2-carboxylic acid" }, { 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 "3-[4-(cyclopropylmethoxy)phenyl]-4-ethyl-5-hydroxy-1-m-ani syl-indole-2-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H29NO5/c1-3-23-25(31)14-13-24-27(23)26(20-9-11 -21(12-10-20)35-17-18-7-8-18)28(29(32)33)30(24)16-19-5-4-6-22(15-19)34-2/h4-6, 9-15,18,31H,3,7-8,16-17H2,1-2H3,(H,32,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QPHOFOXQAONCJG-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 { 62, 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 "471.20457303" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H29NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "471.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C=CC2=C1C(=C(N2CC3=CC(=CC=C3)OC)C(=O)O)C4=CC=C(C=C4 )OCC5CC5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C=CC2=C1C(=C(N2CC3=CC(=CC=C3)OC)C(=O)O)C4=CC=C(C=C4 )OCC5CC5)O" }, { 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 { 809, 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 "471.20457303" } }, count { heavy-atom 35, 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 } } }