PC-Compounds ::= { { id { id cid 60193978 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 22, 24, 63, 27, 30, 34, 9, 13, 22, 16, 17, 27, 14, 23, 26, 9, 10, 11, 12, 35, 36, 14, 18, 16, 37, 38, 17, 39, 40, 14, 24, 41, 19, 20, 21, 42, 43, 44, 45, 46, 23, 25, 20, 47, 48, 49, 50, 22, 51, 52, 28, 53, 54, 29, 55, 56, 57, 58, 31, 30, 59, 30, 60, 32, 61, 62, 33, 64, 65, 66, 67, 68, 69, 70, 71 }, order { double, single, single, double, 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, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 5, top 14, bottom 24, below 41, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 89946, 10, -4 }, { 63966, 10, -4 }, { 63966, 10, -4 }, { 2411, 10, -3 }, { 81286, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 63966, 10, -4 }, { 107267, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 54503, 10, -4 }, { 117267, 10, -4 }, { 112267, 10, -4 }, { 98606, 10, -4 }, { 89946, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 72626, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 2, 10, 0 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 61845, 10, -4 }, { 5786, 10, -3 }, { 77995, 10, -4 }, { 102883, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 5786, 10, -3 }, { 61845, 10, -4 }, { 118343, 10, -4 }, { 123093, 10, -4 }, { 117016, 10, -4 }, { 107517, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 87392, 10, -4 }, { 83406, 10, -4 }, { 63966, 10, -4 }, { 7518, 10, -3 }, { 79166, 10, -4 }, { 86846, 10, -4 }, { 95316, 10, -4 }, { 93046, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 344, 10, -2 }, { 394, 10, -2 }, { -306, 10, -2 }, { 3064, 10, -4 }, { 194, 10, -2 }, { -156, 10, -2 }, { 22447, 10, -4 }, { 44, 10, -2 }, { 94, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 244, 10, -2 }, { 194, 10, -2 }, { 244, 10, -2 }, { -106, 10, -2 }, { -106, 10, -2 }, { 6353, 10, -4 }, { 244, 10, -2 }, { 3306, 10, -3 }, { 194, 10, -2 }, { 244, 10, -2 }, { 144, 10, -2 }, { 344, 10, -2 }, { -3167, 10, -4 }, { 31952, 10, -4 }, { -256, 10, -2 }, { 13486, 10, -4 }, { -432, 10, -3 }, { 4062, 10, -4 }, { -306, 10, -2 }, { -406, 10, -2 }, { -456, 10, -2 }, { -6052, 10, -4 }, { 3574, 10, -4 }, { 10477, 10, -4 }, { -1677, 10, -4 }, { 5226, 10, -4 }, { 5226, 10, -4 }, { -1677, 10, -4 }, { 275, 10, -2 }, { 28784, 10, -4 }, { -16426, 10, -4 }, { -9523, 10, -4 }, { -9523, 10, -4 }, { -16426, 10, -4 }, { 18294, 10, -4 }, { 2652, 10, -3 }, { 37046, 10, -4 }, { 37046, 10, -4 }, { 1465, 10, -3 }, { 1465, 10, -3 }, { 33323, 10, -4 }, { 40226, 10, -4 }, { -8144, 10, -4 }, { 33879, 10, -4 }, { 37846, 10, -4 }, { 30026, 10, -4 }, { 18546, 10, -4 }, { -9991, 10, -4 }, { -31677, 10, -4 }, { -24774, 10, -4 }, { 456, 10, -2 }, { -39523, 10, -4 }, { -46426, 10, -4 }, { -50969, 10, -4 }, { -487, 10, -2 }, { -40231, 10, -4 }, { -3504, 10, -4 }, { -11704, 10, -4 }, { -86, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 13, 18, 18, 23, 25, 28, 29 }, aid2 { 14, 23, 14, 18, 24, 23, 25, 28, 29, 30, 30 } } } } } }, 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 { 763, 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 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 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 '00000371F07B38000000000000000000000018000001600000003C58 8000000000005801F000001E00000800000F2CE19E0632C6F30C1600A803257254008288202122 2008D8213E6C980E76F2C4B19B94702866C619D8E80798D0F30FA0000002000200004000000400 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-[(1S)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methox y-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]butan-1-one" }, { 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-[(1S)-2-(2-cyclopropyl-1-oxoethyl)-1-(hydroxymethyl)-7-m ethoxy-9-methyl-1'-spiro[1,3-dihydropyrido[3,4-b]indole-4,4 '-piperidine]yl]-1-butanone" }, { 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-[(1S)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7 -methoxy-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1& apos;-yl]butan-1-one" }, { 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-[(1S)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-7-methox y-9-methylspiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]butan-1-one" }, { 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-[(1S)-2-(2-cyclopropylethanoyl)-1-(hydroxymethyl)-7-meth oxy-9-methyl-spiro[1,3-dihydropyrido[3,4-b]indole-4,4'-piperidine]-1 '-yl]butan-1-one" }, { 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-[(1S)-2-(2-cyclopropylacetyl)-7-methoxy-9-methyl-1-methy lol-spiro[1,3-dihydro-beta-carboline-4,4'-piperidine]-1'-yl]butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H37N3O4/c1-4-5-23(32)29-12-10-27(11-13-29)17-3 0(24(33)14-18-6-7-18)22(16-31)26-25(27)20-9-8-19(34-3)15-21(20)28(26)2/h8-9,15 ,18,22,31H,4-7,10-14,16-17H2,1-3H3/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PIUFIOMJKLUYSI-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 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 "467.27840667" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H37N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "467.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3C)C=C(C=C4)OC)CO)C(=O) CC5CC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO) C(=O)CC5CC5" }, { 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 { 75, 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 "467.27840667" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }