PC-Compounds ::= { { id { id cid 60187531 }, 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, 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, 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, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 18, 52, 19, 26, 32, 9, 10, 16, 12, 14, 19, 13, 17, 21, 28, 31, 9, 10, 11, 12, 33, 34, 35, 36, 13, 15, 37, 38, 14, 18, 39, 17, 20, 22, 40, 41, 23, 42, 43, 24, 25, 44, 45, 46, 47, 27, 28, 26, 48, 29, 49, 50, 26, 51, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 18, below 39, 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 }, conformers { { x { { 63966, 10, -4 }, { 89946, 10, -4 }, { 2411, 10, -3 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 98606, 10, -4 }, { 72626, 10, -4 }, { 65555, 10, -4 }, { 79697, 10, -4 }, { 63966, 10, -4 }, { 81286, 10, -4 }, { 63966, 10, -4 }, { 72626, 10, -4 }, { 54503, 10, -4 }, { 72626, 10, -4 }, { 48667, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 81286, 10, -4 }, { 38353, 10, -4 }, { 98606, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 107267, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 2, 10, 0 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 77995, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 94621, 10, -4 }, { 102592, 10, -4 }, { 37635, 10, -4 }, { 63966, 10, -4 }, { 75917, 10, -4 }, { 89946, 10, -4 }, { 110367, 10, -4 }, { 112636, 10, -4 }, { 104167, 10, -4 }, { 89946, 10, -4 }, { 103976, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 } }, y { { 36471, 10, -4 }, { 31471, 10, -4 }, { 135, 10, -4 }, { -12671, 10, -4 }, { 16471, 10, -4 }, { 19518, 10, -4 }, { -27671, 10, -4 }, { 1471, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { 6471, 10, -4 }, { 6471, 10, -4 }, { 16471, 10, -4 }, { 21471, 10, -4 }, { 3424, 10, -4 }, { -22671, 10, -4 }, { 11471, 10, -4 }, { 31471, 10, -4 }, { 21471, 10, -4 }, { -6096, 10, -4 }, { 29024, 10, -4 }, { -27671, 10, -4 }, { 10556, 10, -4 }, { 16471, 10, -4 }, { -7249, 10, -4 }, { 1134, 10, -4 }, { -37671, 10, -4 }, { -22671, 10, -4 }, { 21471, 10, -4 }, { -42671, 10, -4 }, { -37671, 10, -4 }, { -8981, 10, -4 }, { -1216, 10, -4 }, { -9984, 10, -4 }, { -9984, 10, -4 }, { -1216, 10, -4 }, { 645, 10, -4 }, { 7548, 10, -4 }, { 24571, 10, -4 }, { -21594, 10, -4 }, { -28497, 10, -4 }, { 30394, 10, -4 }, { 37297, 10, -4 }, { -11073, 10, -4 }, { 3095, 10, -3 }, { 34917, 10, -4 }, { 27098, 10, -4 }, { 15617, 10, -4 }, { 11722, 10, -4 }, { 11722, 10, -4 }, { -1292, 10, -3 }, { 42671, 10, -4 }, { -40771, 10, -4 }, { -16471, 10, -4 }, { 16102, 10, -4 }, { 24571, 10, -4 }, { 2684, 10, -3 }, { -48871, 10, -4 }, { -40771, 10, -4 }, { -6432, 10, -4 }, { -14633, 10, -4 }, { -11529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 11, 11, 14, 15, 15, 17, 20, 22, 22, 23, 25, 27, 30 }, aid2 { 13, 17, 28, 31, 13, 15, 18, 17, 20, 23, 25, 27, 28, 26, 26, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 684, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 5 }, { 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 '00000371E07BB0000000000000000000000000005801600000003C58 8000000000005801FC00001E00000800000E2CE19E063EC6F30C1600A803357754008288203122 2008D8213E6C980E76E2C4F19B94702866C619D8E80790D0F30FA0000002000200004000000400 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)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-(3-pyridylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]propan-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)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-(3-pyridinylmethyl)-2-spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]yl]-1-propanone" }, { 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)-1-(hydroxymethyl)-7-methoxy-9-methyl-1&apos ;-(pyridin-3-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine ]-2-yl]propan-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)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-(pyridin-3-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]propan-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)-1-(hydroxymethyl)-7-methoxy-9-methyl-1 '-(pyridin-3-ylmethyl)spiro[1,3-dihydropyrido[3,4-b]indole-4,3 '-azetidine]-2-yl]propan-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)-7-methoxy-9-methyl-1-methylol-1 '-(3-pyridylmethyl)spiro[1,3-dihydro-beta-carboline-4,3 '-azetidine]-2-yl]propan-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/C25H30N4O3/c1-4-22(31)29-16-25(14-28(15-25)12-17- 6-5-9-26-11-17)23-19-8-7-18(32-3)10-20(19)27(2)24(23)21(29)13-30/h5-11,21,30H, 4,12-16H2,1-3H3/t21-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OPVOAWGGVFTBMC-OAQYLSRUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 12, 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 "434.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CC2(CN(C2)CC3=CN=CC=C3)C4=C(C1CO)N(C5=C4C=CC(=C5) OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CC2(CN(C2)CC3=CN=CC=C3)C4=C([C@H]1CO)N(C5=C4C=CC( =C5)OC)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 { 708, 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 "434.23179083" } }, count { heavy-atom 32, 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 } } }