PC-Compounds ::= { { id { id cid 9803475 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33 }, aid2 { 12, 20, 33, 20, 7, 13, 14, 10, 11, 15, 12, 13, 16, 8, 9, 12, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 43, 18, 19, 17, 44, 45, 20, 46, 47, 21, 22, 23, 48, 24, 49, 26, 28, 27, 50, 25, 51, 25, 52, 53, 29, 30, 29, 54, 31, 55, 56, 32, 57, 32, 58, 59, 60, 61, 62 }, order { double, 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, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, 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 { { 8848, 10, -3 }, { 126397, 10, -4 }, { 119352, 10, -4 }, { 9157, 10, -3 }, { 65693, 10, -4 }, { 101081, 10, -4 }, { 85693, 10, -4 }, { 80693, 10, -4 }, { 80693, 10, -4 }, { 70693, 10, -4 }, { 70693, 10, -4 }, { 9157, 10, -3 }, { 101081, 10, -4 }, { 8848, 10, -3 }, { 55693, 10, -4 }, { 109171, 10, -4 }, { 50693, 10, -4 }, { 95172, 10, -4 }, { 78699, 10, -4 }, { 118307, 10, -4 }, { 40693, 10, -4 }, { 55693, 10, -4 }, { 92081, 10, -4 }, { 75609, 10, -4 }, { 823, 10, -2 }, { 35693, 10, -4 }, { 50693, 10, -4 }, { 35624, 10, -4 }, { 40693, 10, -4 }, { 25278, 10, -4 }, { 25208, 10, -4 }, { 2, 10, 0 }, { 135532, 10, -4 }, { 86519, 10, -4 }, { 79616, 10, -4 }, { 79616, 10, -4 }, { 86519, 10, -4 }, { 71769, 10, -4 }, { 64866, 10, -4 }, { 64866, 10, -4 }, { 71769, 10, -4 }, { 107247, 10, -4 }, { 10237, 10, -3 }, { 56769, 10, -4 }, { 49866, 10, -4 }, { 104711, 10, -4 }, { 112638, 10, -4 }, { 101236, 10, -4 }, { 7455, 10, -3 }, { 61893, 10, -4 }, { 9623, 10, -3 }, { 69544, 10, -4 }, { 80384, 10, -4 }, { 53793, 10, -4 }, { 38786, 10, -4 }, { 37593, 10, -4 }, { 2224, 10, -3 }, { 22129, 10, -4 }, { 138, 10, -2 }, { 138054, 10, -4 }, { 141196, 10, -4 }, { 133011, 10, -4 } }, y { { -22921, 10, -4 }, { -18009, 10, -4 }, { -2186, 10, -4 }, { 277, 10, -3 }, { -5321, 10, -4 }, { -10321, 10, -4 }, { -5321, 10, -4 }, { 334, 10, -3 }, { -13981, 10, -4 }, { 334, 10, -3 }, { -13981, 10, -4 }, { -13411, 10, -4 }, { -321, 10, -4 }, { 1228, 10, -3 }, { -5321, 10, -4 }, { -16198, 10, -4 }, { -13981, 10, -4 }, { 19712, 10, -4 }, { 14359, 10, -4 }, { -12131, 10, -4 }, { -13981, 10, -4 }, { -22641, 10, -4 }, { 29222, 10, -4 }, { 2387, 10, -3 }, { 31301, 10, -4 }, { -22641, 10, -4 }, { -31301, 10, -4 }, { -4881, 10, -4 }, { -31301, 10, -4 }, { -22802, 10, -4 }, { -48, 10, -2 }, { -13821, 10, -4 }, { -13942, 10, -4 }, { 546, 10, -3 }, { 9446, 10, -4 }, { -20087, 10, -4 }, { -16101, 10, -4 }, { 9446, 10, -4 }, { 546, 10, -3 }, { -16101, 10, -4 }, { -20087, 10, -4 }, { -969, 10, -4 }, { 5744, 10, -4 }, { 785, 10, -4 }, { -32, 10, -2 }, { -20505, 10, -4 }, { -21338, 10, -4 }, { 18423, 10, -4 }, { 9752, 10, -4 }, { -22641, 10, -4 }, { 3383, 10, -3 }, { 25159, 10, -4 }, { 37198, 10, -4 }, { -36671, 10, -4 }, { 452, 10, -4 }, { -36671, 10, -4 }, { -28206, 10, -4 }, { 581, 10, -4 }, { -13845, 10, -4 }, { -19606, 10, -4 }, { -1142, 10, -3 }, { -8278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 17, 18, 19, 21, 21, 22, 23, 24, 26, 26, 27, 28, 30, 31 }, aid2 { 18, 19, 21, 22, 23, 24, 26, 28, 27, 25, 25, 29, 30, 29, 31, 32, 32 } } } } } }, 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 { 699, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000001600000003C60 C1000000000000C15400001E00000000000C88C1980633C8C3000400880225D258008200002102 000888018864888A6032C0D1B1952008688702D8C8271480C00E80000200001000000000040000 200000000000000000'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 "methyl 2-[8-(1-naphthylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]aceta te" }, { 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 "2-[8-(1-naphthalenylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspi ro[4.5]decan-3-yl]acetic acid methyl ester" }, { 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 "methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl] acetate" }, { 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 "methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl] acetate" }, { 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 "methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxidanylidene-1-phenyl-1,3,8-triazaspiro[4.5]d ecan-3-yl]ethanoate" }, { 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 "2-[4-keto-8-(1-naphthylmethyl)-1-phenyl-1,3,8-triazaspiro[ 4.5]decan-3-yl]acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12 -23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14- 20H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AQMPIDSGLFVVPL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.22089180" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H29N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "443.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC =C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC =C5" }, { 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 { 531, 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 "443.22089180" } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }