PC-Compounds ::= { { id { id cid 105104 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 5, 15, 19, 6, 13, 14, 8, 18, 19, 7, 9, 11, 7, 8, 27, 28, 29, 10, 30, 10, 31, 32, 33, 34, 12, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 17, 45, 46, 47, 48, 49, 50, 51, 20, 21, 52, 53, 22, 23, 24, 54, 25, 55, 26, 56, 26, 57, 58 }, 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, single, single, single, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 9, bottom 7, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 8, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 6, below 30, 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 }, conformers { { x { { 90878, 10, -4 }, { 55, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { 85, 10, -1 }, { 7, 10, 0 }, { 8, 10, 0 }, { 65, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 90878, 10, -4 }, { 100388, 10, -4 }, { 55055, 10, -4 }, { 69067, 10, -4 }, { 100388, 10, -4 }, { 52976, 10, -4 }, { 61636, 10, -4 }, { 5, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 731, 10, -2 }, { 78923, 10, -4 }, { 85826, 10, -4 }, { 619, 10, -2 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 71077, 10, -4 }, { 64174, 10, -4 }, { 934, 10, -2 }, { 85508, 10, -4 }, { 106554, 10, -4 }, { 101677, 10, -4 }, { 55055, 10, -4 }, { 48889, 10, -4 }, { 72712, 10, -4 }, { 74437, 10, -4 }, { 101677, 10, -4 }, { 106554, 10, -4 }, { 47079, 10, -4 }, { 50454, 10, -4 }, { 57992, 10, -4 }, { 66243, 10, -4 }, { 44631, 10, -4 }, { 469, 10, -2 }, { 55369, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, y { { -8837, 10, -4 }, { 16574, 10, -4 }, { -18067, 10, -4 }, { -747, 10, -4 }, { -747, 10, -4 }, { -9407, 10, -4 }, { -9407, 10, -4 }, { -747, 10, -4 }, { 7913, 10, -4 }, { 7913, 10, -4 }, { 7343, 10, -4 }, { 4253, 10, -4 }, { -19113, 10, -4 }, { -27203, 10, -4 }, { -5747, 10, -4 }, { -28894, 10, -4 }, { -33894, 10, -4 }, { -9407, 10, -4 }, { 7913, 10, -4 }, { 7913, 10, -4 }, { 16574, 10, -4 }, { 16574, 10, -4 }, { 25234, 10, -4 }, { 25234, 10, -4 }, { 33894, 10, -4 }, { 33894, 10, -4 }, { -14776, 10, -4 }, { -15513, 10, -4 }, { -11528, 10, -4 }, { -6116, 10, -4 }, { 10034, 10, -4 }, { 14019, 10, -4 }, { 14019, 10, -4 }, { 10034, 10, -4 }, { 13007, 10, -4 }, { 10443, 10, -4 }, { 3605, 10, -4 }, { 10318, 10, -4 }, { -12913, 10, -4 }, { -18465, 10, -4 }, { -32219, 10, -4 }, { -24103, 10, -4 }, { -11811, 10, -4 }, { -5099, 10, -4 }, { -26978, 10, -4 }, { -34558, 10, -4 }, { -3891, 10, -3 }, { -38043, 10, -4 }, { -6307, 10, -4 }, { -14776, 10, -4 }, { -12507, 10, -4 }, { 5793, 10, -4 }, { 1808, 10, -4 }, { 11204, 10, -4 }, { 25234, 10, -4 }, { 25234, 10, -4 }, { 39264, 10, -4 }, { 39264, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 8, 21, 21, 22, 23, 24, 25 }, aid2 { 1, 3, 4, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 485, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371F07B30000000000000000000000000000001624000003060 00000000000000010000001E00000000000C6CE198063200830004008802215210000200002000 00088801080088086032809511962000268600888807B8D8A38E00000000000000001080008400 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspi ro[4.5]decan-8-yl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-(1-pyrrolidinyl)-1-oxasp iro[4.5]decan-8-yl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-phenyl-N-[(5R,7S,8< I>S)-7-pyrrolidin-1-yl-1-oxaspiro[4.5]decan-8-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspi ro[4.5]decan-8-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidin-1-yl-1-oxaspi ro[4.5]decan-8-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-phenyl-N-[(5R,7S,8S)-7-pyrrolidino-1-oxaspiro[4 .5]decan-8-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H32N2O2/c1-23(21(25)16-18-8-3-2-4-9-18)19-10-1 2-22(11-7-15-26-22)17-20(19)24-13-5-6-14-24/h2-4,8-9,19-20H,5-7,10-17H2,1H3/t1 9-,20-,22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PGZRDDYTKFZSFR-ONTIZHBOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.246378268" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H32N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C1CCC2(CCCO2)CC1N3CCCC3)C(=O)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 328, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.246378268" } }, count { heavy-atom 26, 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 } } }