PC-Compounds ::= { { id { id cid 8969 }, 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, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 13, 45, 19, 26, 19, 9, 11, 16, 15, 21, 44, 7, 8, 10, 27, 11, 12, 28, 9, 29, 30, 15, 31, 13, 19, 32, 33, 34, 14, 35, 36, 14, 37, 38, 39, 17, 18, 40, 41, 18, 20, 42, 43, 21, 22, 23, 24, 46, 25, 47, 25, 48, 49, 50, 51, 52 }, order { 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, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 10, bottom 8, below 27, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 6, top 12, bottom 11, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 4, top 8, bottom 15, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 6, top 19, bottom 13, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 10, below 37, 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 { { 93042, 10, -4 }, { 75596, 10, -4 }, { 6286, 10, -3 }, { 69654, 10, -4 }, { 45124, 10, -4 }, { 762, 10, -2 }, { 8317, 10, -3 }, { 66028, 10, -4 }, { 62962, 10, -4 }, { 79393, 10, -4 }, { 79875, 10, -4 }, { 93816, 10, -4 }, { 89988, 10, -4 }, { 97248, 10, -4 }, { 53181, 10, -4 }, { 66564, 10, -4 }, { 50091, 10, -4 }, { 56782, 10, -4 }, { 72616, 10, -4 }, { 4015, 10, -3 }, { 37086, 10, -4 }, { 33334, 10, -4 }, { 26994, 10, -4 }, { 23191, 10, -4 }, { 2, 10, 0 }, { 6882, 10, -3 }, { 7044, 10, -3 }, { 88784, 10, -4 }, { 59878, 10, -4 }, { 65748, 10, -4 }, { 57226, 10, -4 }, { 73346, 10, -4 }, { 86005, 10, -4 }, { 80011, 10, -4 }, { 99946, 10, -4 }, { 93953, 10, -4 }, { 9605, 10, -3 }, { 101078, 10, -4 }, { 102708, 10, -4 }, { 72703, 10, -4 }, { 6678, 10, -3 }, { 59105, 10, -4 }, { 51524, 10, -4 }, { 45113, 10, -4 }, { 99101, 10, -4 }, { 35313, 10, -4 }, { 25152, 10, -4 }, { 19056, 10, -4 }, { 13942, 10, -4 }, { 6426, 10, -3 }, { 64618, 10, -4 }, { 73379, 10, -4 } }, y { { -20697, 10, -4 }, { -25737, 10, -4 }, { -13999, 10, -4 }, { 21163, 10, -4 }, { 9988, 10, -4 }, { 1532, 10, -4 }, { 9273, 10, -4 }, { 3776, 10, -4 }, { 13731, 10, -4 }, { -8837, 10, -4 }, { 19154, 10, -4 }, { 7181, 10, -4 }, { -11175, 10, -4 }, { -3112, 10, -4 }, { 1581, 10, -3 }, { 30673, 10, -4 }, { 25321, 10, -4 }, { 32752, 10, -4 }, { -16191, 10, -4 }, { 25295, 10, -4 }, { 15838, 10, -4 }, { 3309, 10, -3 }, { 13521, 10, -4 }, { 31007, 10, -4 }, { 21156, 10, -4 }, { -3309, 10, -3 }, { -4718, 10, -4 }, { 15655, 10, -4 }, { 2992, 10, -4 }, { -2417, 10, -4 }, { 7459, 10, -4 }, { -7467, 10, -4 }, { 2008, 10, -3 }, { 25353, 10, -4 }, { 8107, 10, -4 }, { 1338, 10, -3 }, { -12476, 10, -4 }, { -7988, 10, -4 }, { -173, 10, -4 }, { 31536, 10, -4 }, { 36869, 10, -4 }, { 38501, 10, -4 }, { 36038, 10, -4 }, { 3788, 10, -4 }, { -2201, 10, -3 }, { 38966, 10, -4 }, { 7601, 10, -4 }, { 35626, 10, -4 }, { 19838, 10, -4 }, { -28888, 10, -4 }, { -37649, 10, -4 }, { -37292, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 9, 10, 13, 15, 17, 20, 20, 21, 22, 23, 24 }, aid2 { 15, 21, 27, 28, 31, 19, 1, 17, 20, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 555, 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 4 }, { 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 2 }, { 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 2 }, { 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 '00000371E07B30000000000000000000000000000001600000003C78 81000000000058B1F000001E00100800000D3CE19E0632C8F3C99600A80324F24C008280202102 200899213864980870F6C0919194600865B000C8C80798D9F39E80000000000200004000060000 340000000000000000'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 "methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydro yohimban-19-carboxylate" }, { 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 "(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,1 9,20,21-dodecahydroyohimban-19-carboxylic acid methyl 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 "methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12, 14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate" }, { 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 "methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydro yohimban-19-carboxylate" }, { 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 "methyl (1S,15R,18S,19R,20S)-18-oxidanyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydr oyohimban-19-carboxylate" }, { 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 "(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,1 9,20,21-dodecahydroyohimban-19-carboxylic acid methyl 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/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3 -5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2, 1H3/t12-,15-,17-,18-,19+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BLGXFZZNTVWLAY-SCYLSFHTSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 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 "354.19434270" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H26N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=C C=CC=C5N4)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 { 656, 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 "354.19434270" } }, count { heavy-atom 26, 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 } } }