PC-Compounds ::= { { id { id cid 19982370 }, 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, 68, 69, 70, 71 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35 }, aid2 { 9, 48, 11, 49, 16, 17, 5, 6, 7, 8, 9, 10, 36, 37, 38, 39, 40, 41, 42, 43, 44, 12, 11, 45, 13, 13, 46, 47, 16, 18, 22, 17, 19, 23, 50, 51, 52, 53, 20, 28, 21, 29, 24, 30, 25, 31, 26, 54, 27, 55, 26, 56, 27, 57, 58, 59, 32, 60, 33, 61, 34, 62, 35, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 42695, 10, -4 }, { 77336, 10, -4 }, { 57331, 10, -4 }, { 60016, 10, -4 }, { 60016, 10, -4 }, { 60016, 10, -4 }, { 70016, 10, -4 }, { 50016, 10, -4 }, { 51355, 10, -4 }, { 68676, 10, -4 }, { 68676, 10, -4 }, { 51355, 10, -4 }, { 60016, 10, -4 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 4001, 10, -3 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 109292, 10, -4 }, { 5369, 10, -4 }, { 66216, 10, -4 }, { 60016, 10, -4 }, { 53816, 10, -4 }, { 70016, 10, -4 }, { 76216, 10, -4 }, { 70016, 10, -4 }, { 50016, 10, -4 }, { 43816, 10, -4 }, { 50016, 10, -4 }, { 74045, 10, -4 }, { 45986, 10, -4 }, { 60016, 10, -4 }, { 37326, 10, -4 }, { 77336, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 69282, 10, -4 }, { 4538, 10, -3 }, { 97341, 10, -4 }, { 1732, 10, -3 }, { 83312, 10, -4 }, { 3135, 10, -3 }, { 77942, 10, -4 }, { 3672, 10, -3 }, { 100632, 10, -4 }, { 1403, 10, -3 }, { 97341, 10, -4 }, { 91972, 10, -4 }, { 2269, 10, -3 }, { 1732, 10, -3 }, { 109292, 10, -4 }, { 114662, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 } }, y { { 936, 10, -2 }, { 736, 10, -2 }, { 212, 10, -2 }, { 1036, 10, -2 }, { 936, 10, -2 }, { 1136, 10, -2 }, { 1036, 10, -2 }, { 1036, 10, -2 }, { 886, 10, -2 }, { 886, 10, -2 }, { 786, 10, -2 }, { 786, 10, -2 }, { 736, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 1136, 10, -2 }, { 1198, 10, -2 }, { 1136, 10, -2 }, { 974, 10, -2 }, { 1036, 10, -2 }, { 1098, 10, -2 }, { 1098, 10, -2 }, { 1036, 10, -2 }, { 974, 10, -2 }, { 917, 10, -2 }, { 755, 10, -2 }, { 674, 10, -2 }, { 905, 10, -2 }, { 674, 10, -2 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 393, 10, -2 }, { 393, 10, -2 }, { 324, 10, -2 }, { 324, 10, -2 }, { 381, 10, -2 }, { 474, 10, -2 }, { 474, 10, -2 }, { 381, 10, -2 }, { 15, 10, -1 }, { 243, 10, -2 }, { 243, 10, -2 }, { 15, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 10, 11, 12, 14, 14, 15, 15, 18, 19, 20, 21, 22, 23, 24, 25 }, aid2 { 9, 10, 12, 11, 13, 13, 18, 22, 19, 23, 20, 21, 24, 25, 26, 27, 26, 27 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 521, 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 9 }, { 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 '00000371F07C30000000000000000000000000000000000000003060 C0000000000000015000001A00000800000E04A098023206800006008002204200000200002020 0008880006088808262282311A82700024C01108B807C0C0F00F81000300001800000200060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-tert-butylbenzene-1,4-diol;1-[(2,3-divinylphenyl)methoxy methyl]-2,3-divinyl-benzene" }, { 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 "1-[[2,3-bis(ethenyl)phenyl]methoxymethyl]-2,3-bis(ethenyl) benzene;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[2,3-bis(ethenyl)phenyl]methoxymethyl]-2,3-bis(ethenyl) benzene;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[2,3-bis(ethenyl)phenyl]methoxymethyl]-2,3-bis(ethenyl) benzene;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[[2,3-bis(ethenyl)phenyl]methoxymethyl]-2,3-bis(ethenyl) benzene;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-tert-butylhydroquinone;1-[(2,3-divinylbenzyl)oxymethyl]- 2,3-divinyl-benzene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H22O.C10H14O2/c1-5-17-11-9-13-19(21(17)7-3)15- 23-16-20-14-10-12-18(6-2)22(20)8-4;1-10(2,3)8-6-7(11)4-5-9(8)12/h5-14H,1-4,15- 16H2;4-6,11-12H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZVPUHMFQJYWXPY-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 "468.26644501" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C32H36O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C=CC1=CC=CC(=C1C=C)COCC2=C(C(=CC =C2)C=C)C=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)C1=C(C=CC(=C1)O)O.C=CC1=CC=CC(=C1C=C)COCC2=C(C(=CC =C2)C=C)C=C" }, { 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 { 497, 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 "468.26644501" } }, 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 2, tautomers -1 } } }