PC-Compounds ::= { { id { id cid 53861576 }, 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, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22 }, aid2 { 22, 52, 3, 4, 7, 8, 5, 23, 24, 6, 10, 9, 25, 26, 9, 11, 27, 28, 29, 30, 31, 32, 12, 13, 33, 34, 35, 36, 37, 38, 14, 39, 15, 16, 40, 41, 42, 17, 43, 18, 44, 19, 45, 20, 21, 46, 47, 48, 22, 49, 50, 51 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 4, lbottom 33, right 13, rtop 14, rbottom 39, parity any, type planar }, planar { left 14, ltop 13, lbottom 15, right 16, rtop 17, rbottom 43, parity any, type planar }, planar { left 17, ltop 16, lbottom 44, right 18, rtop 19, rbottom 45, parity any, type planar }, planar { left 19, ltop 18, lbottom 20, right 21, rtop 22, rbottom 49, 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, 52 }, conformers { { x { { 81962, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 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 }, { 23894, 10, -4 }, { 2788, 10, -3 }, { 34675, 10, -4 }, { 42646, 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 }, { 55981, 10, -4 }, { 6135, 10, -3 }, { 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 }, { 71181, 10, -4 }, { 67196, 10, -4 }, { 81962, 10, -4 } }, y { { 444, 10, -2 }, { -356, 10, -2 }, { -456, 10, -2 }, { -306, 10, -2 }, { -506, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { -2694, 10, -3 }, { -456, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { -506, 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 }, { -44523, 10, -4 }, { -51426, 10, -4 }, { -5535, 10, -3 }, { -5535, 10, -3 }, { -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 }, { -568, 10, -2 }, { -475, 10, -2 }, { -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 }, { 45226, 10, -4 }, { 38323, 10, -4 }, { 506, 10, -2 } }, style { annotation { crossed, crossed, crossed, crossed }, aid1 { 10, 14, 17, 19 }, aid2 { 13, 16, 18, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 00000000000000000000001A00000800000E00A080020200000002008002204200000000002000 000808000000080814020001000010000080000890030080C00F00000000000000000000000000 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 "3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-cyclohexen-1-y l)nona-2,4,6,8-tetraen-1-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 "3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-1-cyclohexenyl )-1-nona-2,4,6,8-tetraenol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidenecyclohexen-1- yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidenecyclohexen-1- yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyl-9-(2,6,6-trimethyl-3-methylidene-cyclohexen-1 -yl)nona-2,4,6,8-tetraen-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3,7-dimethyl-9-(2,6,6-trimethyl-3-methylene-cyclohexen-1-y l)nona-2,4,6,8-tetraen-1-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(8-7-9-17(2)13-15-22)10-11-20-19(4)1 8(3)12-14-21(20,5)6/h7-11,13,22H,3,12,14-15H2,1-2,4-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GWVGLADWAFGLOO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 56, 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)C=CC(=CC=CC(=CCO)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=CC(=CC=CC(=CCO)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 0, bond-chiral-undef 4, isotope-atom 0, covalent-unit 1, tautomers -1 } } }