PC-Compounds ::= { { id { id cid 70366849 }, 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 }, element { cl, cl, o, o, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 50, 51, 12, 14, 14, 20, 23, 7, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 40, 15, 17, 41, 17, 18, 19, 42, 21, 43, 22, 44, 21, 22, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 41, right 17, rtop 16, rbottom 42, parity any, type planar } }, 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 }, conformers { { x { { 0, 10, 0 }, { 3, 10, 0 }, { 9135, 10, -3 }, { 7403, 10, -3 }, { 7403, 10, -3 }, { 108671, 10, -4 }, { 108671, 10, -4 }, { 10001, 10, -3 }, { 117331, 10, -4 }, { 10001, 10, -3 }, { 117331, 10, -4 }, { 9135, 10, -3 }, { 125991, 10, -4 }, { 8269, 10, -3 }, { 8269, 10, -3 }, { 7403, 10, -3 }, { 7403, 10, -3 }, { 8269, 10, -3 }, { 65369, 10, -4 }, { 7403, 10, -3 }, { 8269, 10, -3 }, { 65369, 10, -4 }, { 65369, 10, -4 }, { 110791, 10, -4 }, { 114776, 10, -4 }, { 10655, 10, -3 }, { 102565, 10, -4 }, { 9789, 10, -3 }, { 93905, 10, -4 }, { 119451, 10, -4 }, { 123437, 10, -4 }, { 102131, 10, -4 }, { 106116, 10, -4 }, { 11521, 10, -3 }, { 111225, 10, -4 }, { 8923, 10, -3 }, { 85244, 10, -4 }, { 129091, 10, -4 }, { 13136, 10, -3 }, { 122891, 10, -4 }, { 88059, 10, -4 }, { 6866, 10, -3 }, { 88059, 10, -4 }, { 6, 10, 0 }, { 88059, 10, -4 }, { 6, 10, 0 }, { 62269, 10, -4 }, { 6, 10, 0 }, { 68469, 10, -4 }, { 1, 10, 0 }, { 4, 10, 0 } }, y { { 65369, 10, -4 }, { 65369, 10, -4 }, { 70369, 10, -4 }, { 70369, 10, -4 }, { 10369, 10, -4 }, { 100369, 10, -4 }, { 110369, 10, -4 }, { 95369, 10, -4 }, { 115369, 10, -4 }, { 85369, 10, -4 }, { 125369, 10, -4 }, { 80369, 10, -4 }, { 130369, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 40369, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 5369, 10, -4 }, { 94543, 10, -4 }, { 101446, 10, -4 }, { 116195, 10, -4 }, { 109293, 10, -4 }, { 101195, 10, -4 }, { 94293, 10, -4 }, { 109543, 10, -4 }, { 116446, 10, -4 }, { 79543, 10, -4 }, { 86446, 10, -4 }, { 131195, 10, -4 }, { 124293, 10, -4 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 125, 10, -1 }, { 133469, 10, -4 }, { 135739, 10, -4 }, { 52269, 10, -4 }, { 53469, 10, -4 }, { 38469, 10, -4 }, { 38469, 10, -4 }, { 22269, 10, -4 }, { 22269, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 65369, 10, -4 }, { 65369, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 16, 16, 18, 19, 20, 20 }, aid2 { 17, 18, 19, 21, 22, 21, 22 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 291, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000600000000000000000000000000000000003000 00000000000000010000001A00000000000C04A09802320E80000400880220D208000208002020 000888000608C80C262284311A82302024C01108A98780C0A00E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(4-methoxyphenyl)-2-propenoic acid octyl ester;dihydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octyl 3-(4-methoxyphenyl)prop-2-enoate;dihydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(4-methoxyphenyl)acrylic acid octyl ester;dihydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H26O3.2ClH/c1-3-4-5-6-7-8-15-21-18(19)14-11-16 -9-12-17(20-2)13-10-16;;/h9-14H,3-8,15H2,1-2H3;2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VMCYUAZNOKCGSJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.1415501" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H28Cl2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "363.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCOC(=O)C=CC1=CC=C(C=C1)OC.Cl.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCOC(=O)C=CC1=CC=C(C=C1)OC.Cl.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 355, 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 "362.1415501" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 3, tautomers -1 } } }