PC-Compounds ::= { { id { id cid 5311304 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26 }, aid2 { 9, 18, 7, 42, 13, 51, 24, 53, 8, 15, 19, 7, 9, 10, 11, 8, 12, 14, 27, 13, 28, 15, 29, 30, 17, 18, 16, 31, 32, 16, 33, 17, 34, 35, 36, 37, 38, 39, 21, 24, 20, 40, 41, 22, 23, 43, 26, 44, 25, 45, 46, 25, 47, 48, 26, 49, 50, 52 }, order { 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 10, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 8, below 12, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 7, bottom 14, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 13, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 16, bottom 9, below 33, 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 }, conformers { { x { { 22314, 10, -4 }, { 51561, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 61607, 10, -4 }, { 36897, 10, -4 }, { 45133, 10, -4 }, { 5337, 10, -3 }, { 2866, 10, -3 }, { 42392, 10, -4 }, { 36897, 10, -4 }, { 45133, 10, -4 }, { 2866, 10, -3 }, { 5337, 10, -3 }, { 55918, 10, -4 }, { 36897, 10, -4 }, { 45133, 10, -4 }, { 2866, 10, -3 }, { 68418, 10, -4 }, { 78164, 10, -4 }, { 45133, 10, -4 }, { 86639, 10, -4 }, { 83473, 10, -4 }, { 2866, 10, -3 }, { 91948, 10, -4 }, { 36897, 10, -4 }, { 56284, 10, -4 }, { 20496, 10, -4 }, { 4376, 10, -3 }, { 36795, 10, -4 }, { 47254, 10, -4 }, { 51239, 10, -4 }, { 2866, 10, -3 }, { 59476, 10, -4 }, { 5549, 10, -3 }, { 6184, 10, -3 }, { 54989, 10, -4 }, { 32912, 10, -4 }, { 40882, 10, -4 }, { 63215, 10, -4 }, { 70834, 10, -4 }, { 52638, 10, -4 }, { 77134, 10, -4 }, { 50503, 10, -4 }, { 83348, 10, -4 }, { 91893, 10, -4 }, { 86765, 10, -4 }, { 78219, 10, -4 }, { 97202, 10, -4 }, { 95239, 10, -4 }, { 2, 10, 0 }, { 36897, 10, -4 }, { 2, 10, 0 } }, y { { 528, 10, -4 }, { -17171, 10, -4 }, { -24021, 10, -4 }, { 24021, 10, -4 }, { -9511, 10, -4 }, { -4755, 10, -4 }, { -9511, 10, -4 }, { -4755, 10, -4 }, { -9511, 10, -4 }, { 2219, 10, -4 }, { 4755, 10, -4 }, { -19022, 10, -4 }, { -19022, 10, -4 }, { 4755, 10, -4 }, { 2219, 10, -4 }, { -23777, 10, -4 }, { 9511, 10, -4 }, { 9511, 10, -4 }, { -16832, 10, -4 }, { -14594, 10, -4 }, { 19022, 10, -4 }, { -19902, 10, -4 }, { -6119, 10, -4 }, { 19022, 10, -4 }, { -11428, 10, -4 }, { 23777, 10, -4 }, { -1274, 10, -3 }, { -11875, 10, -4 }, { 8266, 10, -4 }, { 4887, 10, -4 }, { -24848, 10, -4 }, { -17945, 10, -4 }, { -25222, 10, -4 }, { 3679, 10, -4 }, { 10581, 10, -4 }, { 4057, 10, -4 }, { 8349, 10, -4 }, { -28526, 10, -4 }, { -28526, 10, -4 }, { -20203, 10, -4 }, { -22542, 10, -4 }, { -23277, 10, -4 }, { -20707, 10, -4 }, { 22122, 10, -4 }, { -25156, 10, -4 }, { -23194, 10, -4 }, { -865, 10, -4 }, { -2828, 10, -4 }, { -14719, 10, -4 }, { -6174, 10, -4 }, { -30222, 10, -4 }, { 29977, 10, -4 }, { 30222, 10, -4 } }, style { annotation { wedge-up, wedge-up, wedge-down, wedge-up, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 9, 11, 11, 13, 17, 18, 21, 24 }, aid2 { 10, 2, 27, 28, 17, 18, 3, 21, 24, 26, 26 } } } } } }, 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 { 597, 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 5 }, { 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 3 }, { 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 '00000371E07A38000000000000000000000000006001200000003C60 C1000000160048F10000001E00000800000F7CE198063006830006008002204200000208002020 000888000E88880F362286B11B867823A5C0119BB807F0F0FF0FA000010000184000D200069000 34A000000000000000'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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1 3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol" }, { 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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1 3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol" }, { 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 "(4R,4aS,7S,7aR,1 2bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,1 2-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol" }, { 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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1 3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol" }, { 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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1 3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol" }, { 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 "(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-1,2,4,5,6,7,7a,1 3-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19- 20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6 -11H2/t15-,16+,19-,20-,21+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NETZHAKZCGBWSS-CEDHKZHLSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 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 "357.19400834" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H27NO4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "357.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C1)CN2CCC34C5C(CCC3(C2CC6=C4C(=C(C=C6)O)O5)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C =C6)O)O5)O)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 { 732, 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 "357.19400834" } }, 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 } } }