PC-Compounds ::= { { id { id cid 72676990 }, 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, 72, 73, 74 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 64, 24, 30, 33, 9, 10, 14, 12, 15, 24, 13, 18, 27, 24, 31, 63, 9, 10, 11, 12, 35, 36, 37, 38, 13, 17, 39, 40, 15, 16, 41, 42, 21, 43, 19, 20, 44, 18, 26, 28, 22, 45, 46, 23, 47, 48, 49, 50, 25, 51, 52, 25, 53, 54, 55, 56, 29, 57, 58, 59, 60, 30, 61, 30, 62, 32, 65, 66, 34, 67, 68, 69, 70, 71, 72, 73, 74 }, 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, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 5, top 13, bottom 21, below 43, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, 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 }, { 72626, 10, -4 }, { 81286, 10, -4 }, { 54503, 10, -4 }, { 48667, 10, -4 }, { 81286, 10, -4 }, { 89946, 10, -4 }, { 72626, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 89946, 10, -4 }, { 98606, 10, -4 }, { 5043, 10, -3 }, { 51397, 10, -4 }, { 38353, 10, -4 }, { 4014, 10, -3 }, { 3406, 10, -3 }, { 107267, 10, -4 }, { 115927, 10, -4 }, { 2, 10, 0 }, { 124587, 10, -4 }, { 61171, 10, -4 }, { 61171, 10, -4 }, { 84081, 10, -4 }, { 84081, 10, -4 }, { 83406, 10, -4 }, { 87392, 10, -4 }, { 6652, 10, -3 }, { 70505, 10, -4 }, { 77995, 10, -4 }, { 75917, 10, -4 }, { 7518, 10, -3 }, { 79166, 10, -4 }, { 93932, 10, -4 }, { 85961, 10, -4 }, { 78732, 10, -4 }, { 74746, 10, -4 }, { 85961, 10, -4 }, { 93932, 10, -4 }, { 104712, 10, -4 }, { 100727, 10, -4 }, { 100727, 10, -4 }, { 104712, 10, -4 }, { 54128, 10, -4 }, { 5729, 10, -3 }, { 49471, 10, -4 }, { 45504, 10, -4 }, { 34771, 10, -4 }, { 37635, 10, -4 }, { 98606, 10, -4 }, { 63966, 10, -4 }, { 111252, 10, -4 }, { 103281, 10, -4 }, { 111942, 10, -4 }, { 119912, 10, -4 }, { 14348, 10, -4 }, { 17452, 10, -4 }, { 25652, 10, -4 }, { 127687, 10, -4 }, { 129957, 10, -4 }, { 121487, 10, -4 } }, y { { 36471, 10, -4 }, { 31471, 10, -4 }, { 135, 10, -4 }, { -12671, 10, -4 }, { 16471, 10, -4 }, { 19518, 10, -4 }, { 16471, 10, -4 }, { 1471, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { 6471, 10, -4 }, { 6471, 10, -4 }, { 16471, 10, -4 }, { -22671, 10, -4 }, { 21471, 10, -4 }, { -27671, 10, -4 }, { 3424, 10, -4 }, { 11471, 10, -4 }, { -37671, 10, -4 }, { -22671, 10, -4 }, { 31471, 10, -4 }, { -42671, 10, -4 }, { -27671, 10, -4 }, { 21471, 10, -4 }, { -37671, 10, -4 }, { -6096, 10, -4 }, { 29024, 10, -4 }, { 10556, 10, -4 }, { -7249, 10, -4 }, { 1134, 10, -4 }, { 21471, 10, -4 }, { 16471, 10, -4 }, { -8981, 10, -4 }, { 21471, 10, -4 }, { -1216, 10, -4 }, { -9984, 10, -4 }, { -9984, 10, -4 }, { -1216, 10, -4 }, { 645, 10, -4 }, { 7548, 10, -4 }, { -21594, 10, -4 }, { -28497, 10, -4 }, { 24571, 10, -4 }, { -30771, 10, -4 }, { -36594, 10, -4 }, { -43497, 10, -4 }, { -17922, 10, -4 }, { -17922, 10, -4 }, { 30394, 10, -4 }, { 37297, 10, -4 }, { -4742, 10, -3 }, { -4742, 10, -3 }, { -28748, 10, -4 }, { -21845, 10, -4 }, { -43497, 10, -4 }, { -36594, 10, -4 }, { -11073, 10, -4 }, { 3095, 10, -3 }, { 34917, 10, -4 }, { 27098, 10, -4 }, { 15617, 10, -4 }, { -1292, 10, -3 }, { 10271, 10, -4 }, { 42671, 10, -4 }, { 26221, 10, -4 }, { 26221, 10, -4 }, { 11722, 10, -4 }, { 11722, 10, -4 }, { -6432, 10, -4 }, { -14633, 10, -4 }, { -11529, 10, -4 }, { 16102, 10, -4 }, { 24571, 10, -4 }, { 2684, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 15, 17, 17, 18, 26, 28, 29 }, aid2 { 13, 18, 13, 17, 21, 18, 26, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 708, 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 '00000371F07BB0000000000000000000000000005801600000003C60 8000000000005801F000001E00100800000F2CE19E0633C6F3CC1600A803246254008288202122 2008D8A03E6C988E76E2C4F19B9470286ED61BD8E80790D0F30FA0000002000200004000000400 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 '-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-spiro[1,3-d ihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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 '-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-2-spiro[1,3 -dihydropyrido[3,4-b]indole-4,3'-azetidine]carboxamide" }, { 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'-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-m ethyl-N-propylspiro[1,3-dihydropyrido[3,4-b]indole-4,3'-azetidine] -2-carboxamide" }, { 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 '-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propylspiro[1,3-di hydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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 '-(cyclohexylmethyl)-1-(hydroxymethyl)-7-methoxy-9-methyl-N-propyl-spiro[1,3-d ihydropyrido[3,4-b]indole-4,3'-azetidine]-2-carboxamide" }, { 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 '-(cyclohexylmethyl)-7-methoxy-9-methyl-1-methylol-N-propyl-spiro[1,3-dihydro- beta-carboline-4,3'-azetidine]-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H40N4O3/c1-4-12-28-26(33)31-18-27(16-30(17-27) 14-19-8-6-5-7-9-19)24-21-11-10-20(34-3)13-22(21)29(2)25(24)23(31)15-32/h10-11, 13,19,23,32H,4-9,12,14-18H2,1-3H3,(H,28,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RGJGMODALZOVRK-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 { 34, 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 "468.31004115" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H40N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C(C1CO)N(C5=C4C=CC(=C5)O C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCNC(=O)N1CC2(CN(C2)CC3CCCCC3)C4=C(C1CO)N(C5=C4C=CC(=C5)O 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 "2021.05.07" }, value fval { 7, 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 "468.31004115" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }