PC-Compounds ::= { { id { id cid 6918558 }, 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, 65, 66, 67 }, element { 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 27, 25, 67, 27, 5, 8, 9, 6, 31, 32, 7, 33, 34, 10, 11, 35, 12, 13, 36, 14, 15, 37, 16, 17, 18, 19, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 21, 20, 50, 23, 51, 24, 52, 22, 25, 22, 53, 54, 26, 55, 26, 56, 57, 58, 59, 28, 29, 30, 60, 61, 62, 63, 64, 65, 66 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 10, bottom 11, below 35, parity clockwise, type tetrahedral } }, 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, 65, 66, 67 }, conformers { { x { { 45981, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 57932, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 94651, 10, -4 }, { 2866, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 85991, 10, -4 } }, y { { -595, 10, -3 }, { -3595, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 3405, 10, -3 }, { 1905, 10, -3 }, { -595, 10, -3 }, { 905, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { -1095, 10, -3 }, { -1095, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -2595, 10, -3 }, { 2405, 10, -3 }, { 905, 10, -3 }, { -2595, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { 17973, 10, -4 }, { 24876, 10, -4 }, { 10127, 10, -4 }, { 3224, 10, -4 }, { 95, 10, -3 }, { 3095, 10, -3 }, { 2525, 10, -3 }, { 44419, 10, -4 }, { 4215, 10, -3 }, { 33681, 10, -4 }, { 33681, 10, -4 }, { 4215, 10, -3 }, { 44419, 10, -4 }, { 29419, 10, -4 }, { 2715, 10, -3 }, { 18681, 10, -4 }, { 905, 10, -3 }, { 285, 10, -3 }, { 905, 10, -3 }, { -785, 10, -3 }, { 2215, 10, -3 }, { -215, 10, -3 }, { -2405, 10, -3 }, { -3215, 10, -3 }, { 3025, 10, -3 }, { 595, 10, -3 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { 2215, 10, -3 }, { -1215, 10, -3 }, { -5581, 10, -4 }, { -1405, 10, -3 }, { -16319, 10, -4 }, { 405, 10, -3 }, { 1025, 10, -3 }, { 405, 10, -3 }, { -3905, 10, -3 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 10, 11, 11, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 6, 16, 17, 18, 19, 21, 20, 23, 24, 22, 22, 26, 26 } } } } } }, 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 { 491, 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 11 }, { 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 '00000371F07A30000000000000000000000000000000000000003060 00000000000000014000001E00000800000D2CE19806320E83000600880220D208000208002020 000888010E08880C362284B11A867A20A4C01188B80790F0FE0EA0000200000800004000040000 100000000000000000'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-[(1R)-3-(diisopropylamino)-1-phenyl-propyl]-4-(hydroxym ethyl)phenyl] 2-methylpropanoate" }, { 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-methylpropanoic acid [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)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 "[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4 -(hydroxymethyl)phenyl] 2-methylpropanoate" }, { 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-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydro xymethyl)phenyl] 2-methylpropanoate" }, { 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-[(1R)-3-[di(propan-2-yl)amino]-1-phenyl-propyl]-4-(hydr oxymethyl)phenyl] 2-methylpropanoate" }, { 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-methylpropionic acid [2-[(1R)-3-(diisopropylamino)-1-phenyl-propyl]-4-methylol-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/C26H37NO3/c1-18(2)26(29)30-25-13-12-21(17-28)16-2 4(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6/h7-13,16,18-20,23,28H,14-15,1 7H2,1-6H3/t23-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DCCSDBARQIPTGU-HSZRJFAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 55, 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 "411.27734404" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H37NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "411.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(=O)OC1=C(C=C(C=C1)CO)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC =C2" }, { 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 { 498, 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 "411.27734404" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }