PC-Compounds ::= { { id { id cid 5284533 }, 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 { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24 }, aid2 { 21, 9, 46, 19, 25, 6, 9, 10, 15, 7, 11, 26, 8, 16, 27, 12, 13, 28, 14, 19, 12, 29, 30, 14, 31, 32, 33, 34, 17, 18, 20, 35, 36, 37, 38, 39, 21, 40, 21, 23, 22, 41, 42, 24, 43, 44, 45, 25, 47, 48, 25, 49, 50, 51, 52 }, order { single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 9, bottom 10, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 11, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 8, bottom 16, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 13, bottom 12, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 5, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 8, top 18, bottom 17, below 20, 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 }, conformers { { x { { 56489, 10, -4 }, { 80319, 10, -4 }, { 90465, 10, -4 }, { 2, 10, 0 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 83393, 10, -4 }, { 5661, 10, -3 }, { 4751, 10, -3 }, { 89229, 10, -4 }, { 73931, 10, -4 }, { 65431, 10, -4 }, { 4743, 10, -3 }, { 38242, 10, -4 }, { 91493, 10, -4 }, { 47587, 10, -4 }, { 56451, 10, -4 }, { 28763, 10, -4 }, { 38076, 10, -4 }, { 100622, 10, -4 }, { 2868, 10, -3 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 63972, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 5449, 10, -3 }, { 50504, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 70836, 10, -4 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 84476, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 381, 10, -2 }, { 9809, 10, -3 }, { 106281, 10, -4 }, { 103153, 10, -4 } }, y { { -29775, 10, -4 }, { 2348, 10, -3 }, { 29775, 10, -4 }, { -19606, 10, -4 }, { 10917, 10, -4 }, { 917, 10, -4 }, { -4083, 10, -4 }, { 917, 10, -4 }, { 13964, 10, -4 }, { 15917, 10, -4 }, { -213, 10, -3 }, { 10917, 10, -4 }, { -4151, 10, -4 }, { 5917, 10, -4 }, { 20917, 10, -4 }, { -14498, 10, -4 }, { -14567, 10, -4 }, { 149, 10, -3 }, { 19828, 10, -4 }, { 5848, 10, -4 }, { -19775, 10, -4 }, { -379, 10, -3 }, { -20064, 10, -4 }, { 15745, 10, -4 }, { -1464, 10, -3 }, { -7535, 10, -4 }, { -8276, 10, -4 }, { 5167, 10, -4 }, { 20667, 10, -4 }, { 20667, 10, -4 }, { -7799, 10, -4 }, { -5222, 10, -4 }, { 16743, 10, -4 }, { 9841, 10, -4 }, { 177, 10, -3 }, { 10064, 10, -4 }, { 20917, 10, -4 }, { 27117, 10, -4 }, { 20917, 10, -4 }, { -17536, 10, -4 }, { 6156, 10, -4 }, { 631, 10, -3 }, { 5801, 10, -4 }, { 12048, 10, -4 }, { 5896, 10, -4 }, { 28081, 10, -4 }, { 2063, 10, -4 }, { -4804, 10, -4 }, { -26264, 10, -4 }, { 10086, 10, -4 }, { 13214, 10, -4 }, { 21405, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 5, 6, 7, 8, 9, 13 }, aid2 { 15, 26, 27, 28, 2, 20 } } } } } }, 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 { 723, 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 1 }, { 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 '00000371E07830000400000000000000000000000001800000003040 80000000000060800000001A02000800000F468080000200000002008802A05200020000002000 0000080140024808001201000000400004800008810388C8F08F80000000000000008000040000 20000180000C000000'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,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,1 3-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one" }, { 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 "(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,1 3-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one" }, { 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,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octa hydro-1H-cyclopenta[a]phenanthren-3-one" }, { 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,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,1 3-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one" }, { 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,10R,13S,14S,17R)-6-chloranyl-17-ethanoyl-10,13-dime thyl-17-oxidanyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3- one" }, { 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 "(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-17-hydroxy-10,1 3-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H27ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-1 0-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h10-11,14-16,25H,4-9H2,1-3H3/t14-,15+ ,16+,19-,20+,21+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VUHJZBBCZGVNDZ-TTYLFXKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 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 "362.1648724" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H27ClO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "362.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[ C@]34C)Cl)C)O" }, { 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 { 544, 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 "362.1648724" } }, count { heavy-atom 25, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }