PC-Compounds ::= { { id { id cid 856 }, 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, 80, 81 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 72, 3, 4, 10, 18, 6, 9, 19, 11, 17, 32, 7, 8, 16, 22, 8, 14, 13, 15, 33, 12, 11, 34, 35, 12, 36, 37, 38, 39, 40, 41, 20, 23, 24, 15, 42, 43, 44, 45, 21, 46, 47, 25, 26, 48, 49, 50, 51, 52, 53, 54, 21, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 27, 67, 68, 69, 70, 71, 28, 73, 74, 29, 75, 30, 31, 76, 77, 78, 79, 80, 81 }, order { 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, 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 } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 10, below 18, parity any, type tetrahedral }, tetrahedral { center 3, above 2, top 6, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 11, bottom 17, below 32, parity any, type tetrahedral }, tetrahedral { center 5, above 7, top 8, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 13, bottom 15, below 33, parity any, type tetrahedral }, tetrahedral { center 17, above 4, top 25, bottom 26, below 48, parity any, type tetrahedral }, tetrahedral { center 20, above 1, top 13, bottom 21, below 55, parity any, type tetrahedral } }, 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, 80, 81 }, conformers { { x { { 25357, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 8875, 10, -3 }, { 52868, 10, -4 }, { 70628, 10, -4 }, { 52787, 10, -4 }, { 61968, 10, -4 }, { 8875, 10, -3 }, { 70628, 10, -4 }, { 94586, 10, -4 }, { 61968, 10, -4 }, { 43433, 10, -4 }, { 70789, 10, -4 }, { 61808, 10, -4 }, { 43599, 10, -4 }, { 91857, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 34037, 10, -4 }, { 3412, 10, -3 }, { 52945, 10, -4 }, { 38467, 10, -4 }, { 48466, 10, -4 }, { 101642, 10, -4 }, { 85179, 10, -4 }, { 104749, 10, -4 }, { 114534, 10, -4 }, { 11764, 10, -3 }, { 127425, 10, -4 }, { 110962, 10, -4 }, { 94875, 10, -4 }, { 52811, 10, -4 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 99195, 10, -4 }, { 99195, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 57835, 10, -4 }, { 65818, 10, -4 }, { 47681, 10, -4 }, { 397, 10, -2 }, { 93783, 10, -4 }, { 85488, 10, -4 }, { 79288, 10, -4 }, { 73088, 10, -4 }, { 73088, 10, -4 }, { 79288, 10, -4 }, { 85488, 10, -4 }, { 34025, 10, -4 }, { 32075, 10, -4 }, { 28004, 10, -4 }, { 59145, 10, -4 }, { 52993, 10, -4 }, { 46745, 10, -4 }, { 33085, 10, -4 }, { 35387, 10, -4 }, { 43848, 10, -4 }, { 43109, 10, -4 }, { 51587, 10, -4 }, { 53824, 10, -4 }, { 101848, 10, -4 }, { 10778, 10, -3 }, { 89793, 10, -4 }, { 81038, 10, -4 }, { 80564, 10, -4 }, { 2, 10, 0 }, { 104543, 10, -4 }, { 98611, 10, -4 }, { 118674, 10, -4 }, { 128704, 10, -4 }, { 133492, 10, -4 }, { 126147, 10, -4 }, { 115577, 10, -4 }, { 106821, 10, -4 }, { 106347, 10, -4 } }, y { { -32258, 10, -4 }, { -1735, 10, -4 }, { -11735, 10, -4 }, { 1313, 10, -4 }, { -16803, 10, -4 }, { -16735, 10, -4 }, { -27219, 10, -4 }, { -11735, 10, -4 }, { -14782, 10, -4 }, { 3265, 10, -4 }, { -6735, 10, -4 }, { -1735, 10, -4 }, { -32716, 10, -4 }, { -2715, 10, -3 }, { -32427, 10, -4 }, { -11162, 10, -4 }, { 10818, 10, -4 }, { 8265, 10, -4 }, { -21735, 10, -4 }, { -27291, 10, -4 }, { -16442, 10, -4 }, { -6803, 10, -4 }, { -41396, 10, -4 }, { -41357, 10, -4 }, { 1288, 10, -3 }, { 18261, 10, -4 }, { 22385, 10, -4 }, { 24448, 10, -4 }, { 33953, 10, -4 }, { 36015, 10, -4 }, { 41396, 10, -4 }, { 2275, 10, -4 }, { -33419, 10, -4 }, { -20451, 10, -4 }, { -17874, 10, -4 }, { 8015, 10, -4 }, { 8015, 10, -4 }, { -10882, 10, -4 }, { -2587, 10, -4 }, { 4092, 10, -4 }, { -2811, 10, -4 }, { -32954, 10, -4 }, { -25995, 10, -4 }, { -37187, 10, -4 }, { -37156, 10, -4 }, { -6496, 10, -4 }, { -6342, 10, -4 }, { 16711, 10, -4 }, { 8265, 10, -4 }, { 14465, 10, -4 }, { 8265, 10, -4 }, { -21735, 10, -4 }, { -27935, 10, -4 }, { -21735, 10, -4 }, { -33491, 10, -4 }, { -10589, 10, -4 }, { -17456, 10, -4 }, { -6851, 10, -4 }, { -604, 10, -4 }, { -6756, 10, -4 }, { -38316, 10, -4 }, { -46777, 10, -4 }, { -44475, 10, -4 }, { -44478, 10, -4 }, { -46715, 10, -4 }, { -38236, 10, -4 }, { 6684, 10, -4 }, { 12007, 10, -4 }, { 22402, 10, -4 }, { 22876, 10, -4 }, { 1412, 10, -3 }, { -29137, 10, -4 }, { 28582, 10, -4 }, { 23259, 10, -4 }, { 19833, 10, -4 }, { 29948, 10, -4 }, { 37294, 10, -4 }, { 42082, 10, -4 }, { 45536, 10, -4 }, { 4601, 10, -3 }, { 37255, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 2, 3, 4, 5, 7, 17, 20 }, aid2 { 18, 19, 11, 22, 15, 26, 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 767, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371F07820000000000000000000000000000001800000003040 80000000000040C00000001A00000800000F14A080020200000002008002204200000000002000 0000080000000800100200010000400004800008000380C0F00F80000000000000004000060000 300001000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5 ,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5 ,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5 ,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5 ,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4,4,10,13,14-pentamethyl-17-(6-methylhept-5-en-2-yl)-2,3,5 ,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "17-(1,5-dimethylhex-4-enyl)-4,4,10,13,14-pentamethyl-2,3,5 ,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12- 13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9, 11-19H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CAHGCLMLTWQZNJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 89, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "426.386166214" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C30H50O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "426.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 202, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "426.386166214" } }, count { heavy-atom 31, atom-chiral 7, atom-chiral-def 0, atom-chiral-undef 7, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }