PC-Compounds ::= { { id { id cid 60192882 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 13, 50, 14, 31, 34, 7, 10, 14, 9, 12, 42, 7, 8, 9, 35, 11, 36, 10, 37, 38, 13, 39, 40, 41, 12, 15, 16, 43, 44, 17, 18, 45, 19, 46, 20, 47, 48, 19, 21, 49, 22, 23, 26, 24, 51, 25, 52, 27, 53, 27, 54, 28, 55, 29, 30, 31, 56, 32, 57, 33, 33, 58, 59, 60, 61, 62 }, order { single, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, triple, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 9, bottom 8, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 11, bottom 6, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 6, below 39, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 75673, 10, -4 }, { 52462, 10, -4 }, { 9296, 10, -3 }, { 4889, 10, -3 }, { 75673, 10, -4 }, { 58352, 10, -4 }, { 58352, 10, -4 }, { 4889, 10, -3 }, { 67012, 10, -4 }, { 43054, 10, -4 }, { 67012, 10, -4 }, { 75673, 10, -4 }, { 67012, 10, -4 }, { 45783, 10, -4 }, { 66852, 10, -4 }, { 84773, 10, -4 }, { 35998, 10, -4 }, { 75832, 10, -4 }, { 84853, 10, -4 }, { 32892, 10, -4 }, { 75794, 10, -4 }, { 3957, 10, -3 }, { 23107, 10, -4 }, { 36464, 10, -4 }, { 2, 10, 0 }, { 75755, 10, -4 }, { 26678, 10, -4 }, { 75717, 10, -4 }, { 84358, 10, -4 }, { 67037, 10, -4 }, { 84319, 10, -4 }, { 66999, 10, -4 }, { 7564, 10, -3 }, { 92921, 10, -4 }, { 57453, 10, -4 }, { 57453, 10, -4 }, { 43516, 10, -4 }, { 514, 10, -2 }, { 72382, 10, -4 }, { 38445, 10, -4 }, { 38445, 10, -4 }, { 81042, 10, -4 }, { 60907, 10, -4 }, { 64892, 10, -4 }, { 61447, 10, -4 }, { 90106, 10, -4 }, { 2986, 10, -3 }, { 35793, 10, -4 }, { 90234, 10, -4 }, { 75673, 10, -4 }, { 45637, 10, -4 }, { 18966, 10, -4 }, { 40604, 10, -4 }, { 13933, 10, -4 }, { 24752, 10, -4 }, { 89739, 10, -4 }, { 6168, 10, -3 }, { 61617, 10, -4 }, { 75616, 10, -4 }, { 99121, 10, -4 }, { 92897, 10, -4 }, { 86721, 10, -4 } }, y { { -5228, 10, -3 }, { -2284, 10, -4 }, { 4848, 10, -3 }, { -19232, 10, -4 }, { -3228, 10, -3 }, { -3228, 10, -3 }, { -2228, 10, -3 }, { -35327, 10, -4 }, { -3728, 10, -3 }, { -2728, 10, -3 }, { -1728, 10, -3 }, { -2228, 10, -3 }, { -4728, 10, -3 }, { -9727, 10, -4 }, { -6864, 10, -4 }, { -17211, 10, -4 }, { -7665, 10, -4 }, { -1587, 10, -4 }, { -6795, 10, -4 }, { 184, 10, -3 }, { 8413, 10, -4 }, { 9283, 10, -4 }, { 3903, 10, -4 }, { 18789, 10, -4 }, { 13408, 10, -4 }, { 18413, 10, -4 }, { 20851, 10, -4 }, { 28413, 10, -4 }, { 33446, 10, -4 }, { 3338, 10, -3 }, { 43446, 10, -4 }, { 43379, 10, -4 }, { 48413, 10, -4 }, { 5848, 10, -3 }, { -40732, 10, -4 }, { -13827, 10, -4 }, { -38419, 10, -4 }, { -40996, 10, -4 }, { -4038, 10, -3 }, { -23132, 10, -4 }, { -31427, 10, -4 }, { -3538, 10, -3 }, { -46203, 10, -4 }, { -53106, 10, -4 }, { -3827, 10, -4 }, { -20373, 10, -4 }, { -8538, 10, -4 }, { -13861, 10, -4 }, { -3716, 10, -4 }, { -5848, 10, -3 }, { 8005, 10, -4 }, { -712, 10, -4 }, { 23403, 10, -4 }, { 14686, 10, -4 }, { 26744, 10, -4 }, { 30367, 10, -4 }, { 30259, 10, -4 }, { 46459, 10, -4 }, { 54613, 10, -4 }, { 58503, 10, -4 }, { 64679, 10, -4 }, { 58456, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 9, 11, 11, 12, 15, 16, 18, 20, 20, 22, 23, 24, 25, 28, 28, 29, 30, 31, 32 }, aid2 { 35, 36, 13, 12, 15, 16, 18, 19, 19, 22, 23, 24, 25, 27, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 766, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 6 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 C1000000000058B15000001E00100800000D2CE1980632C683C00600C812255250088208002122 000888810E6C880E3632C4F59B84702864D611D8E807B8D8F28E08000300000200001000060000 040000000000000000'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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone" }, { 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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone" }, { 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 "1-[(3aR,4R,9bR)-4-(hydr oxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydr opyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone" }, { 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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenylethanone" }, { 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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone" }, { 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 "1-[(3aR,4R,9bR)-8-[2-(3-methoxyphenyl)ethynyl]-4-methylol- 2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-2-phenyl-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H28N2O3/c1-34-23-9-5-8-21(16-23)10-11-22-12-13 -26-25(17-22)29-24(27(19-32)30-26)14-15-31(29)28(33)18-20-6-3-2-4-7-20/h2-9,12 -13,16-17,24,27,29-30,32H,14-15,18-19H2,1H3/t24-,27+,29-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FAGYITCTOVFOOS-PZFKOMAXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 44, 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 "452.20999276" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H28N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C#CC2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)CC5=CC=C C=C5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC(=C1)C#CC2=CC3=C(C=C2)N[C@H]([C@@H]4[C@H]3N(CC4) C(=O)CC5=CC=CC=C5)CO" }, { 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 { 618, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.20999276" } }, count { heavy-atom 34, 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 -1 } } }