PC-Compound ::= { id { id cid 315062 }, 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 }, element { s, o, 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, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 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, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 22, 25, 28, 23, 27, 29, 26, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 19, 52, 53, 20, 54, 55, 21, 56, 57, 58, 59, 60, 61, 62, 23, 24, 25, 26, 63, 27, 27, 64, 65, 66, 67, 68, 69 }, order { single, single, single, single, double, 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, 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, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 132583, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 112708, 10, -4 }, { 108723, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 100497, 10, -4 }, { 104482, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 109157, 10, -4 }, { 113142, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 130029, 10, -4 }, { 126044, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 117817, 10, -4 }, { 121803, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 129483, 10, -4 }, { 137953, 10, -4 }, { 135683, 10, -4 }, { 45981, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 425, 10, -2 }, { 725, 10, -2 }, { 625, 10, -2 }, { 625, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -325, 10, -2 }, { -25, 10, -2 }, { -425, 10, -2 }, { 25, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { -575, 10, -2 }, { 175, 10, -2 }, { -625, 10, -2 }, { 275, 10, -2 }, { -725, 10, -2 }, { 325, 10, -2 }, { -775, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 425, 10, -2 }, { 625, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 775, 10, -2 }, { 575, 10, -2 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -26423, 10, -4 }, { -33326, 10, -4 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { -48577, 10, -4 }, { -41674, 10, -4 }, { 11423, 10, -4 }, { 18326, 10, -4 }, { -56423, 10, -4 }, { -63326, 10, -4 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { -63577, 10, -4 }, { -56674, 10, -4 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -71423, 10, -4 }, { -78326, 10, -4 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { -82869, 10, -4 }, { -806, 10, -2 }, { -72131, 10, -4 }, { 363, 10, -2 }, { 82869, 10, -4 }, { 806, 10, -2 }, { 72131, 10, -4 }, { 62869, 10, -4 }, { 544, 10, -2 }, { 52131, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 551, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 18 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371F0783800400000000000000000000000000000000000200000 000000000000000000001A0400000000080484C0028200000004088800A0520002000800202010 000800400048000002200004000000004000280183008080000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-hexadecylsulfanyl-2,3-dimethoxy-1,4-benzoquinone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-(hexadecylthio)-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-hexadecylsulfanyl-2,3-dimethoxycyclohexa-2,5-diene-1,4-dio ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-hexadecylsulfanyl-2,3-dimethoxy-cyclohexa-2,5-diene-1,4-di one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-(cetylthio)-2,3-dimethoxy-p-benzoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C24H40O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18 -29-21-19-20(25)23(27-2)24(28-3)22(21)26/h19H,4-18H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "YNDJAFFROOZVFO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 89, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 424264731, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C24H40O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 424637, 10, -3 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCCCCCSC1=CC(=O)C(=C(C1=O)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCCCCCCCCCCCCCSC1=CC(=O)C(=C(C1=O)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 779, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 424264731, 10, -6 } } }, count { heavy-atom 29, 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 } }