PC-Compounds ::= { { id { id cid 54452622 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 12, 46, 25, 54, 7, 8, 9, 5, 6, 10, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 11, 35, 36, 13, 37, 38, 12, 14, 39, 15, 40, 16, 17, 41, 42, 43, 18, 19, 20, 44, 21, 45, 23, 47, 24, 48, 22, 49, 22, 50, 51, 25, 52, 25, 53 }, order { 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, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 12, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 15, bottom 11, below 40, 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 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 2, 10, 0 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 23291, 10, -4 } }, y { { -595, 10, -3 }, { -5095, 10, -3 }, { 905, 10, -3 }, { 1905, 10, -3 }, { 905, 10, -3 }, { 2405, 10, -3 }, { 405, 10, -3 }, { 1905, 10, -3 }, { 405, 10, -3 }, { 2405, 10, -3 }, { -595, 10, -3 }, { -1095, 10, -3 }, { 3405, 10, -3 }, { -1095, 10, -3 }, { -2095, 10, -3 }, { 3905, 10, -3 }, { 3905, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { 4905, 10, -3 }, { 4905, 10, -3 }, { 5405, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { -4095, 10, -3 }, { 1595, 10, -3 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 288, 10, -2 }, { 288, 10, -2 }, { -699, 10, -4 }, { -699, 10, -4 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { 18224, 10, -4 }, { 25127, 10, -4 }, { -1215, 10, -3 }, { -475, 10, -3 }, { -16319, 10, -4 }, { -1405, 10, -3 }, { -5581, 10, -4 }, { 3595, 10, -3 }, { 3595, 10, -3 }, { 25, 10, -3 }, { -2285, 10, -3 }, { -2285, 10, -3 }, { 5215, 10, -3 }, { 5215, 10, -3 }, { 6025, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { -5405, 10, -3 } }, style { annotation { wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 13, 13, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 14, 1, 16, 17, 18, 19, 20, 21, 23, 24, 22, 22, 25, 25 } } } } } }, 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 { 366, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07A30000000000000000000000000000000000000003C60 80000000000000014000001E00000800000D14E198063206830002008002204200000200002020 000888000E088808362282911284700026C01188980790E0E40E20000000000000004000000000 000000000000000000'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 "4-[(1R,2R)-3-(4-benzyl-1-piperidyl)-1-hydroxy-2-methyl-pro pyl]phenol" }, { 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 "4-[(1R,2R)-1-hydroxy-2-methyl-3-[4-(phenylmethyl)-1-piperi dinyl]propyl]phenol" }, { 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 "4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydr oxy-2-methylpropyl]phenol" }, { 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 "4-[(1R,2R)-3-(4-benzylpiperidin-1-yl)-1-hydroxy-2-methylpr opyl]phenol" }, { 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 "4-[(1R,2R)-2-methyl-1-oxidanyl-3-[4-(phenylmethyl)piperidi n-1-yl]propyl]phenol" }, { 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 "4-[(1R,2R)-3-(4-benzylpiperidino)-1-hydroxy-2-methyl-propy l]phenol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H29NO2/c1-17(22(25)20-7-9-21(24)10-8-20)16-23- 13-11-19(12-14-23)15-18-5-3-2-4-6-18/h2-10,17,19,22,24-25H,11-16H2,1H3/t17-,22 -/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WVZSEUPGUDIELE-VGOFRKELSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "339.219829168" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1CCC(CC1)CC2=CC=CC=C2)C(C3=CC=C(C=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H](CN1CCC(CC1)CC2=CC=CC=C2)[C@H](C3=CC=C(C=C3)O)O" }, { 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 { 437, 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 "339.219829168" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }