PC-Compounds ::= { { id { id cid 59317380 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22 }, aid2 { 21, 52, 3, 5, 8, 9, 4, 23, 24, 6, 25, 26, 7, 10, 7, 27, 28, 11, 29, 30, 31, 32, 33, 34, 12, 35, 36, 37, 38, 13, 39, 14, 15, 40, 41, 42, 16, 43, 17, 44, 18, 45, 19, 20, 46, 47, 48, 21, 49, 22, 50, 51 }, order { single, single, 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, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 10, ltop 5, lbottom 35, right 12, rtop 39, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 43, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 45, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 49, rbottom 21, parity opposite, 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 }, conformers { { x { { 81962, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 64641, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 73301, 10, -4 }, { 64641, 10, -4 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 49441, 10, -4 }, { 53426, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 33291, 10, -4 }, { 59081, 10, -4 }, { 6135, 10, -3 }, { 52881, 10, -4 }, { 5269, 10, -3 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 6135, 10, -3 }, { 50611, 10, -4 }, { 7001, 10, -3 }, { 59081, 10, -4 }, { 50611, 10, -4 }, { 52881, 10, -4 }, { 78671, 10, -4 }, { 64641, 10, -4 }, { 59272, 10, -4 }, { 81962, 10, -4 } }, y { { 444, 10, -2 }, { -356, 10, -2 }, { -456, 10, -2 }, { -506, 10, -2 }, { -306, 10, -2 }, { -456, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { -2694, 10, -3 }, { -206, 10, -2 }, { -306, 10, -2 }, { -156, 10, -2 }, { -56, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 94, 10, -2 }, { 144, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 394, 10, -2 }, { 444, 10, -2 }, { -44523, 10, -4 }, { -51426, 10, -4 }, { -5535, 10, -3 }, { -5535, 10, -3 }, { -51426, 10, -4 }, { -44523, 10, -4 }, { -294, 10, -2 }, { -356, 10, -2 }, { -418, 10, -2 }, { -2384, 10, -3 }, { -2157, 10, -3 }, { -3004, 10, -3 }, { -175, 10, -2 }, { -35969, 10, -4 }, { -275, 10, -2 }, { -25231, 10, -4 }, { -187, 10, -2 }, { 4769, 10, -4 }, { 25, 10, -2 }, { -5969, 10, -4 }, { -37, 10, -2 }, { 125, 10, -2 }, { 113, 10, -2 }, { 34769, 10, -4 }, { 325, 10, -2 }, { 24031, 10, -4 }, { 263, 10, -2 }, { 506, 10, -2 }, { 413, 10, -2 }, { 506, 10, -2 } } } } } }, 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 { 563, 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 1 }, { 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 1 }, { 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 5 }, { 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 '00000371E07820000000000000000000000000000000000000002000 00000000000000000000001A00000800000E048080000200000002008002204200000000002000 000808000000080804020001000010000080000890030080C00F00000000000000000000000000 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 "(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1 -yl)deca-1,3,5,7,9-pentaen-2-ol" }, { 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 "(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethyl-1-cyclohexe nyl)-2-deca-1,3,5,7,9-pentaenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E,5E,7E,9E)-4,8-dimethyl-10- (2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaen-2-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1 -yl)deca-1,3,5,7,9-pentaen-2-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1 -yl)deca-1,3,5,7,9-pentaen-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E,5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1 -yl)deca-1,3,5,7,9-pentaen-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H30O/c1-16(9-7-10-17(2)15-19(4)22)12-13-20-18( 3)11-8-14-21(20,5)6/h7,9-10,12-13,15,22H,4,8,11,14H2,1-3,5-6H3/b10-7+,13-12+,1 6-9+,17-15+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OWGRKILQZGVJMQ-DXYSAURFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 68, 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 "298.229665576" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H30O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "298.5" }, { 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(CCC1)(C)C)C=CC(=CC=CC(=CC(=C)O)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(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=C)O)/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 { 202, 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 "298.229665576" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }