PC-Compounds ::= { { id { id cid 408334 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 12, 57, 15, 60, 24, 28, 29, 27, 29, 30, 31, 32, 9, 12, 13, 19, 10, 16, 35, 11, 18, 36, 14, 15, 37, 17, 24, 15, 38, 39, 20, 22, 23, 40, 17, 41, 42, 43, 44, 21, 45, 46, 47, 48, 49, 21, 26, 50, 51, 25, 52, 53, 54, 55, 56, 28, 27, 58, 59, 27, 61, 62, 63, 30, 64, 65, 33, 66, 67, 34, 68, 69, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 9, above 8, top 10, bottom 16, below 35, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 18, below 36, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 14, bottom 15, below 37, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 8, bottom 17, below 24, parity any, type tetrahedral }, tetrahedral { center 14, above 11, top 20, bottom 22, below 23, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 11, bottom 13, below 40, 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 }, conformers { { x { { 80319, 10, -4 }, { 4795, 10, -3 }, { 90465, 10, -4 }, { 108722, 10, -4 }, { 2, 10, 0 }, { 118879, 10, -4 }, { 135079, 10, -4 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 4751, 10, -3 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 89229, 10, -4 }, { 65431, 10, -4 }, { 73931, 10, -4 }, { 4743, 10, -3 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 47587, 10, -4 }, { 91493, 10, -4 }, { 28763, 10, -4 }, { 38076, 10, -4 }, { 2868, 10, -3 }, { 100622, 10, -4 }, { 117851, 10, -4 }, { 125951, 10, -4 }, { 14318, 10, -3 }, { 136107, 10, -4 }, { 152308, 10, -4 }, { 145236, 10, -4 }, { 74587, 10, -4 }, { 70664, 10, -4 }, { 6198, 10, -3 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 5661, 10, -3 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 84476, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 4795, 10, -3 }, { 381, 10, -2 }, { 97146, 10, -4 }, { 105074, 10, -4 }, { 129427, 10, -4 }, { 121498, 10, -4 }, { 146655, 10, -4 }, { 138727, 10, -4 }, { 129923, 10, -4 }, { 134597, 10, -4 }, { 149776, 10, -4 }, { 157968, 10, -4 }, { 15484, 10, -3 }, { 142704, 10, -4 }, { 150895, 10, -4 }, { 147767, 10, -4 } }, y { { 18625, 10, -4 }, { 11062, 10, -4 }, { 2492, 10, -3 }, { 16754, 10, -4 }, { -24462, 10, -4 }, { 2723, 10, -4 }, { 14451, 10, -4 }, { 6062, 10, -4 }, { -3938, 10, -4 }, { -8938, 10, -4 }, { -3938, 10, -4 }, { 9109, 10, -4 }, { 11062, 10, -4 }, { -9007, 10, -4 }, { 6062, 10, -4 }, { -6986, 10, -4 }, { 1062, 10, -4 }, { -19353, 10, -4 }, { 16062, 10, -4 }, { -19423, 10, -4 }, { -24631, 10, -4 }, { -3366, 10, -4 }, { 993, 10, -4 }, { 14973, 10, -4 }, { -8645, 10, -4 }, { -2492, 10, -3 }, { -19495, 10, -4 }, { 1089, 10, -3 }, { 1267, 10, -3 }, { 18534, 10, -4 }, { 20315, 10, -4 }, { 4504, 10, -4 }, { 16232, 10, -4 }, { 421, 10, -4 }, { -10103, 10, -4 }, { -11997, 10, -4 }, { -838, 10, -4 }, { 15811, 10, -4 }, { 15811, 10, -4 }, { 12262, 10, -4 }, { -12655, 10, -4 }, { -10078, 10, -4 }, { -3086, 10, -4 }, { 5209, 10, -4 }, { -25157, 10, -4 }, { -18198, 10, -4 }, { 16062, 10, -4 }, { 22262, 10, -4 }, { 16062, 10, -4 }, { -2939, 10, -3 }, { -2936, 10, -3 }, { 1301, 10, -4 }, { 1455, 10, -4 }, { 945, 10, -4 }, { 7193, 10, -4 }, { 1041, 10, -4 }, { 23225, 10, -4 }, { -2792, 10, -4 }, { -9659, 10, -4 }, { 17262, 10, -4 }, { -3112, 10, -3 }, { 5756, 10, -4 }, { 6575, 10, -4 }, { 23668, 10, -4 }, { 22849, 10, -4 }, { 25449, 10, -4 }, { 2463, 10, -3 }, { 4947, 10, -4 }, { -1509, 10, -4 }, { 10572, 10, -4 }, { 137, 10, -2 }, { 21891, 10, -4 }, { -5239, 10, -4 }, { -2111, 10, -4 }, { 6081, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 8, 9, 10, 11, 12, 14, 15 }, aid2 { 19, 16, 18, 15, 1, 23, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 88, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371F07A38000000000000000000000000000001800000003060 80000000000060C00000001E00000800000F54E180060208030006008802A0D208020000002000 00000801C80048021012000124034000058000980103C8CCF0CF8000000000000000C000060000 30000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,1 4,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] 2-(diethylamino)acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(diethylamino)acetic acid [2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1 H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,1 4,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(diethylamino)acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,1 4,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 2-(diethylamino)acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2-[10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6 ,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyli dene-ethyl] 2-(diethylamino)ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(diethylamino)acetic acid [2-(11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro- 1H-cyclopenta[a]phenanthren-17-yl)-2-keto-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33) 12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,2 4,30,33H,5-12,14-16H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FWFVLWGEFDIZMJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "475.29338803" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H41NO6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)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 "2021.05.07" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "475.29338803" } }, count { heavy-atom 34, 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 } } }