PC-Compounds ::= { { id { id cid 21896458 }, 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, 72, 73, 74, 75, 76, 77, 78, 79 }, element { 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 25, 28, 4, 8, 12, 34, 6, 35, 36, 7, 9, 14, 37, 7, 38, 39, 40, 41, 10, 42, 43, 13, 44, 45, 11, 46, 47, 15, 48, 49, 50, 51, 52, 16, 53, 54, 55, 56, 57, 17, 18, 58, 19, 59, 60, 61, 62, 63, 64, 65, 66, 20, 21, 22, 67, 68, 69, 70, 23, 71, 72, 24, 25, 28, 29, 26, 27, 30, 28, 31, 73, 74, 75, 32, 76, 33, 77, 33, 78, 79 }, order { double, 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, 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, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 8, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 5, above 7, top 9, bottom 14, below 37, parity any, type tetrahedral }, planar { left 19, ltop 16, lbottom 21, right 20, rtop 22, rbottom 67, parity same, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { 115263, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 132862, 10, -4 }, { 132862, 10, -4 }, { 141923, 10, -4 }, { 141923, 10, -4 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 57932, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 2866, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89282, 10, -4 }, { 75062, 10, -4 }, { 66592, 10, -4 }, { 68862, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 101042, 10, -4 }, { 92573, 10, -4 }, { 94842, 10, -4 }, { 132791, 10, -4 }, { 132791, 10, -4 }, { 147281, 10, -4 }, { 147281, 10, -4 } }, y { { 25, 10, -1 }, { 65, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { -5, 10, 0 }, { -2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { -55, 10, -1 }, { 25, 10, -1 }, { -65, 10, -1 }, { -5, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 34653, 10, -4 }, { 55347, 10, -4 }, { 39792, 10, -4 }, { 50208, 10, -4 }, { -188, 10, -2 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { 19, 10, -2 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -10826, 10, -4 }, { -3923, 10, -4 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -14631, 10, -4 }, { -169, 10, -2 }, { -25369, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 15369, 10, -4 }, { 131, 10, -2 }, { 4631, 10, -4 }, { -488, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { -44631, 10, -4 }, { -469, 10, -2 }, { -55369, 10, -4 }, { 462, 10, -2 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { 60369, 10, -4 }, { 581, 10, -2 }, { 49631, 10, -4 }, { 28454, 10, -4 }, { 61546, 10, -4 }, { 36671, 10, -4 }, { 53329, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 5, 26, 26, 27, 30, 31, 32 }, aid2 { 12, 14, 27, 30, 31, 32, 33, 33 } } } } } }, 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 { 696, 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 2 }, { 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 0 }, { 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 14 }, { 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 '00000371F07830000000000000000000000000000000000000003040 00000000000000810000001A00000000000D048098003200800000008802A05200000200002400 000888010000C80820328015108021002080000889870988C08E80000000001000000000000000 200000000000000000'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-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphth alene-1,4-dione" }, { 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 "2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl ]naphthalene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]naphth alene-1,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-3-[(Z)-3,7,11,15-tetramethylhexadec-2-enyl]-1,4-n aphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11 -17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-1 7,21H2,1-6H3/b25-20-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MBWXNTAXLNYFJB-QQTULTPQSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 109, 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 "450.349780706" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C31H46O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "450.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(/C)\CCCC(C)CCCC(C)CCCC(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 { 341, 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 "450.349780706" } }, count { heavy-atom 33, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }