PC-Compounds ::= { { id { id cid 21070 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 8, 20, 20, 22, 55, 5, 8, 9, 14, 6, 10, 29, 7, 13, 30, 11, 15, 31, 12, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 16, 41, 42, 43, 44, 45, 17, 18, 17, 46, 47, 19, 21, 48, 22, 49, 23, 22, 50, 24, 51, 52, 25, 53, 54, 26, 56, 57, 27, 58, 59, 28, 60, 61, 62, 63, 64 }, order { 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 8, bottom 9, below 14, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 10, bottom 6, below 29, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 15, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 12, bottom 4, below 32, parity counterclockwise, 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 }, conformers { { x { { 91857, 10, -4 }, { 108321, 10, -4 }, { 25357, 10, -4 }, { 79288, 10, -4 }, { 79288, 10, -4 }, { 70628, 10, -4 }, { 61968, 10, -4 }, { 8875, 10, -3 }, { 70628, 10, -4 }, { 8875, 10, -3 }, { 61968, 10, -4 }, { 94586, 10, -4 }, { 70789, 10, -4 }, { 79288, 10, -4 }, { 52868, 10, -4 }, { 61808, 10, -4 }, { 52787, 10, -4 }, { 43599, 10, -4 }, { 43433, 10, -4 }, { 101642, 10, -4 }, { 3412, 10, -3 }, { 34037, 10, -4 }, { 104749, 10, -4 }, { 114534, 10, -4 }, { 11764, 10, -3 }, { 127425, 10, -4 }, { 130532, 10, -4 }, { 140317, 10, -4 }, { 80188, 10, -4 }, { 78022, 10, -4 }, { 69329, 10, -4 }, { 94875, 10, -4 }, { 74613, 10, -4 }, { 66643, 10, -4 }, { 8624, 10, -3 }, { 94124, 10, -4 }, { 59847, 10, -4 }, { 55862, 10, -4 }, { 99195, 10, -4 }, { 99195, 10, -4 }, { 72969, 10, -4 }, { 7688, 10, -3 }, { 85488, 10, -4 }, { 79288, 10, -4 }, { 73088, 10, -4 }, { 57835, 10, -4 }, { 65818, 10, -4 }, { 43719, 10, -4 }, { 43457, 10, -4 }, { 28787, 10, -4 }, { 104543, 10, -4 }, { 98611, 10, -4 }, { 114739, 10, -4 }, { 120672, 10, -4 }, { 2, 10, 0 }, { 117435, 10, -4 }, { 111502, 10, -4 }, { 127631, 10, -4 }, { 133564, 10, -4 }, { 130326, 10, -4 }, { 124394, 10, -4 }, { 141596, 10, -4 }, { 146384, 10, -4 }, { 139039, 10, -4 } }, y { { 3385, 10, -4 }, { -1996, 10, -4 }, { -39691, 10, -4 }, { -9168, 10, -4 }, { -19168, 10, -4 }, { -24168, 10, -4 }, { -19168, 10, -4 }, { -612, 10, -3 }, { -4168, 10, -4 }, { -22215, 10, -4 }, { -9168, 10, -4 }, { -14168, 10, -4 }, { -34583, 10, -4 }, { 832, 10, -4 }, { -24236, 10, -4 }, { -3986, 10, -3 }, { -34652, 10, -4 }, { -18595, 10, -4 }, { -40149, 10, -4 }, { 5447, 10, -4 }, { -23875, 10, -4 }, { -34724, 10, -4 }, { 14952, 10, -4 }, { 17014, 10, -4 }, { 2652, 10, -3 }, { 28582, 10, -4 }, { 38087, 10, -4 }, { 40149, 10, -4 }, { -2762, 10, -3 }, { -28361, 10, -4 }, { -14918, 10, -4 }, { -5158, 10, -4 }, { 582, 10, -4 }, { 582, 10, -4 }, { -27884, 10, -4 }, { -25307, 10, -4 }, { -3342, 10, -4 }, { -10244, 10, -4 }, { -18315, 10, -4 }, { -1002, 10, -3 }, { -40387, 10, -4 }, { -33428, 10, -4 }, { 832, 10, -4 }, { 7032, 10, -4 }, { 832, 10, -4 }, { -4462, 10, -3 }, { -44589, 10, -4 }, { -12396, 10, -4 }, { -46349, 10, -4 }, { -20713, 10, -4 }, { 21149, 10, -4 }, { 15826, 10, -4 }, { 10818, 10, -4 }, { 16141, 10, -4 }, { -3657, 10, -3 }, { 32716, 10, -4 }, { 27393, 10, -4 }, { 22385, 10, -4 }, { 27708, 10, -4 }, { 44284, 10, -4 }, { 38961, 10, -4 }, { 34083, 10, -4 }, { 41428, 10, -4 }, { 46216, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 6, 7, 8, 15, 15, 17, 18, 19, 21 }, aid2 { 14, 29, 30, 31, 1, 17, 18, 19, 21, 22, 22 } } } } } }, 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 { 546, 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 3 }, { 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 7 }, { 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 '00000371F07830000000000000000000000000000001800000003060 C0000000000060C10000001A00000800000F14A09802320E80000600880220D208000200002020 0008880106088808263282111282700024C01108980788C8F08FA000010000100000C000060000 20000080000C000000'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 "[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14, 15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate" }, { 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 "heptanoic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydroc yclopenta[a]phenanthren-17-yl] ester" }, { 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 "[(8R,9S,13S,14S,17S)-3- hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren- 17-yl] heptanoate" }, { 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 "[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14, 15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate" }, { 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 "[(8R,9S,13S,14S,17S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14 ,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] heptanoate" }, { 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 "enanthic acid [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydroc yclopenta[a]phenanthren-17-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10- 8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-1 5H2,1-2H3/t20-,21-,22+,23+,25+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RFWTZQAOOLFXAY-BZDYCCQFSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.26644501" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H36O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=C C(=C4)O)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 { 465, 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 "384.26644501" } }, count { heavy-atom 28, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }