PC-Compounds ::= { { id { id cid 44715304 }, 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 }, element { 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, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 4, 9, 16, 12, 13, 39, 4, 5, 8, 24, 6, 25, 7, 26, 27, 10, 28, 29, 9, 14, 30, 11, 17, 31, 32, 11, 12, 13, 15, 18, 33, 34, 35, 20, 21, 22, 36, 37, 38, 19, 40, 19, 41, 42, 43, 44, 45, 46, 47, 48, 23, 49, 50, 51 }, order { 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, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 4, above 1, top 3, bottom 6, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 14, below 30, 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 }, conformers { { x { { 46681, 10, -4 }, { 56561, 10, -4 }, { 3786, 10, -3 }, { 4652, 10, -3 }, { 2876, 10, -3 }, { 5518, 10, -3 }, { 2868, 10, -3 }, { 3786, 10, -3 }, { 377, 10, -2 }, { 5518, 10, -3 }, { 4652, 10, -3 }, { 6136, 10, -3 }, { 46681, 10, -4 }, { 2, 10, 0 }, { 71325, 10, -4 }, { 55398, 10, -4 }, { 2876, 10, -3 }, { 377, 10, -2 }, { 2868, 10, -3 }, { 72159, 10, -4 }, { 7049, 10, -3 }, { 8129, 10, -3 }, { 86995, 10, -4 }, { 32514, 10, -4 }, { 51913, 10, -4 }, { 22643, 10, -4 }, { 26714, 10, -4 }, { 61286, 10, -4 }, { 57301, 10, -4 }, { 28668, 10, -4 }, { 4171, 10, -3 }, { 33727, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 58436, 10, -4 }, { 60803, 10, -4 }, { 5236, 10, -3 }, { 59421, 10, -4 }, { 23427, 10, -4 }, { 37724, 10, -4 }, { 23298, 10, -4 }, { 65981, 10, -4 }, { 72676, 10, -4 }, { 78338, 10, -4 }, { 76668, 10, -4 }, { 69973, 10, -4 }, { 64312, 10, -4 }, { 83931, 10, -4 }, { 84354, 10, -4 }, { 93173, 10, -4 } }, y { { 21062, 10, -4 }, { -20839, 10, -4 }, { 5647, 10, -4 }, { 10647, 10, -4 }, { 10716, 10, -4 }, { 5647, 10, -4 }, { 21132, 10, -4 }, { -4353, 10, -4 }, { 2634, 10, -3 }, { -4353, 10, -4 }, { -9353, 10, -4 }, { -12136, 10, -4 }, { -19768, 10, -4 }, { 26098, 10, -4 }, { -11302, 10, -4 }, { 25962, 10, -4 }, { -9421, 10, -4 }, { -25045, 10, -4 }, { -19837, 10, -4 }, { -21267, 10, -4 }, { -1337, 10, -4 }, { -10467, 10, -4 }, { -1868, 10, -3 }, { 2506, 10, -4 }, { 13706, 10, -4 }, { 1173, 10, -3 }, { 4863, 10, -4 }, { 4571, 10, -4 }, { 11474, 10, -4 }, { 27332, 10, -4 }, { 31069, 10, -4 }, { 311, 10, -2 }, { 3148, 10, -3 }, { 29178, 10, -4 }, { 20717, 10, -4 }, { 20557, 10, -4 }, { 29, 10, -1 }, { 31367, 10, -4 }, { -2634, 10, -3 }, { -6259, 10, -4 }, { -31245, 10, -4 }, { -22916, 10, -4 }, { -21784, 10, -4 }, { -27445, 10, -4 }, { -20749, 10, -4 }, { -819, 10, -4 }, { 4842, 10, -4 }, { -1854, 10, -4 }, { -4858, 10, -4 }, { -24289, 10, -4 }, { -18163, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 4, 7, 8, 8, 10, 10, 11, 13, 17, 18 }, aid2 { 12, 13, 5, 6, 14, 11, 17, 11, 12, 13, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 471, 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 1 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B00000000000000000000000000000001600000003C60 80000000000058F1F000001C00100000000F28C11E0432C0F3C99000A003246244008280202102 200899203864980820E2C09191842008609000C8C8071080C00F80000040001200009000048000 240000000000000000'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 "5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahyd ro-4H-indolo[4,3-fg]quinoline" }, { 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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hex ahydro-4H-indolo[4,3-fg]quinoline" }, { 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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10, 10a-hexahydro-4H-indolo[4,3-fg]quinoline" }, { 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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hex ahydro-4H-indolo[4,3-fg]quinoline" }, { 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 "7,9-dimethyl-5-(2-methylbut-3-en-2-yl)-6,6a,8,9,10,10a-hex ahydro-4H-indolo[4,3-fg]quinoline" }, { 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 "5-(1,1-dimethylallyl)-7,9-dimethyl-6,6a,8,9,10,10a-hexahyd ro-4H-indolo[4,3-fg]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H28N2/c1-6-21(3,4)20-16-11-18-15(10-13(2)12-23 (18)5)14-8-7-9-17(22-20)19(14)16/h6-9,13,15,18,22H,1,10-12H2,2-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GXEMWNLJOIOIIM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 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 "308.225248902" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H28N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "308.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C(CC3=C(NC4=CC=CC2=C34)C(C)(C)C=C)N(C1)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 19, 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 "308.225248902" } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }