PC-Compounds ::= { { id { id cid 9681 }, 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, n, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 17, 17, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26 }, aid2 { 18, 25, 53, 6, 10, 17, 15, 16, 23, 18, 22, 41, 7, 8, 27, 12, 14, 11, 28, 29, 10, 14, 18, 30, 31, 32, 13, 16, 13, 19, 15, 33, 20, 34, 35, 36, 37, 21, 38, 21, 39, 40, 24, 25, 42, 43, 44, 45, 26, 46, 47, 48, 49, 50, 51, 52 }, order { double, 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, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 10, top 14, bottom 18, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 5, top 24, bottom 25, below 42, parity clockwise, 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 { { 37398, 10, -4 }, { 28602, 10, -4 }, { 72719, 10, -4 }, { 82599, 10, -4 }, { 46, 10, -1 }, { 72558, 10, -4 }, { 63898, 10, -4 }, { 81219, 10, -4 }, { 54718, 10, -4 }, { 63739, 10, -4 }, { 81219, 10, -4 }, { 63898, 10, -4 }, { 72558, 10, -4 }, { 54798, 10, -4 }, { 72719, 10, -4 }, { 87398, 10, -4 }, { 81436, 10, -4 }, { 46038, 10, -4 }, { 54798, 10, -4 }, { 63739, 10, -4 }, { 54718, 10, -4 }, { 3732, 10, -3 }, { 87212, 10, -4 }, { 2868, 10, -3 }, { 37282, 10, -4 }, { 2, 10, 0 }, { 79952, 10, -4 }, { 87324, 10, -4 }, { 83339, 10, -4 }, { 54706, 10, -4 }, { 67748, 10, -4 }, { 59766, 10, -4 }, { 49465, 10, -4 }, { 93576, 10, -4 }, { 84474, 10, -4 }, { 86841, 10, -4 }, { 78399, 10, -4 }, { 49465, 10, -4 }, { 63762, 10, -4 }, { 49337, 10, -4 }, { 51357, 10, -4 }, { 37344, 10, -4 }, { 81711, 10, -4 }, { 90072, 10, -4 }, { 92713, 10, -4 }, { 24712, 10, -4 }, { 32683, 10, -4 }, { 43392, 10, -4 }, { 3938, 10, -3 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 28578, 10, -4 } }, y { { 4805, 10, -4 }, { 39772, 10, -4 }, { 4803, 10, -4 }, { -37099, 10, -4 }, { 19838, 10, -4 }, { -5612, 10, -4 }, { -10612, 10, -4 }, { -10612, 10, -4 }, { 4872, 10, -4 }, { 1008, 10, -3 }, { -20612, 10, -4 }, { -20612, 10, -4 }, { -25612, 10, -4 }, { -5544, 10, -4 }, { -36028, 10, -4 }, { -28396, 10, -4 }, { 9702, 10, -4 }, { 9839, 10, -4 }, { -25681, 10, -4 }, { -41305, 10, -4 }, { -36097, 10, -4 }, { 24805, 10, -4 }, { -45972, 10, -4 }, { 19772, 10, -4 }, { 34805, 10, -4 }, { 24738, 10, -4 }, { -1419, 10, -4 }, { -11689, 10, -4 }, { -4786, 10, -4 }, { 11072, 10, -4 }, { 14809, 10, -4 }, { 1484, 10, -3 }, { -8706, 10, -4 }, { -27879, 10, -4 }, { 4297, 10, -4 }, { 1274, 10, -3 }, { 15107, 10, -4 }, { -22519, 10, -4 }, { -47505, 10, -4 }, { -39176, 10, -4 }, { 22959, 10, -4 }, { 18605, 10, -4 }, { -48831, 10, -4 }, { -51472, 10, -4 }, { -43112, 10, -4 }, { 15007, 10, -4 }, { 15038, 10, -4 }, { 33752, 10, -4 }, { 40639, 10, -4 }, { 3012, 10, -3 }, { 27818, 10, -4 }, { 19357, 10, -4 }, { 45972, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up }, aid1 { 4, 4, 6, 9, 11, 11, 12, 12, 13, 15, 19, 20, 22 }, aid2 { 15, 16, 27, 18, 13, 16, 13, 19, 15, 20, 21, 21, 5 } } } } } }, 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 { 578, 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 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 4 }, { 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 '00000371E07B30000000000000000000000000000001600000003060 80000000000058C1F000001E00100800000D28E19E063EC0F3CC1200A803357754008280203102 2008D8A13864980A30EAC0D191846008649600D8C8071080C00E80000040001200001000048000 240000000000000000'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 "(6aR,9R)-N-[(1S)-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6 a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide" }, { 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 "(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8, 9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide" }, { 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 "(6aR,9R)-N-[(2S)-1-hydr oxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline- 9-carboxamide" }, { 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 "(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8, 9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide" }, { 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 "(6aR,9R)-4,7-dimethyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8 ,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide" }, { 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 "(6aR,9R)-4,7-dimethyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-t etrahydroindolo[4,3-fg]quinoline-9-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5- 7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1 -3H3,(H,22,26)/t14-,15+,19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KPJZHOPZRAFDTN-ZRGWGRIASA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 23, 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 "353.21032711" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H27N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "353.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2= C1)C)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 { 575, 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 "353.21032711" } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }