PC-Compounds ::= { { id { id cid 1223 }, 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 }, element { o, o, n, 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, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23 }, aid2 { 9, 50, 22, 52, 6, 8, 12, 5, 6, 14, 15, 7, 11, 13, 10, 24, 8, 25, 26, 27, 28, 12, 16, 17, 18, 29, 30, 18, 19, 31, 32, 20, 33, 34, 35, 36, 37, 38, 39, 40, 17, 41, 42, 43, 44, 21, 22, 45, 46, 47, 48, 23, 49, 23, 51 }, 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, 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 } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 6, above 3, top 4, bottom 10, below 24, 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 }, conformers { { x { { 88522, 10, -4 }, { 27976, 10, -4 }, { 67643, 10, -4 }, { 45961, 10, -4 }, { 50739, 10, -4 }, { 53327, 10, -4 }, { 63456, 10, -4 }, { 71227, 10, -4 }, { 83076, 10, -4 }, { 32994, 10, -4 }, { 38528, 10, -4 }, { 7309, 10, -3 }, { 4815, 10, -3 }, { 45961, 10, -4 }, { 373, 10, -2 }, { 82553, 10, -4 }, { 91463, 10, -4 }, { 30238, 10, -4 }, { 37962, 10, -4 }, { 55222, 10, -4 }, { 20807, 10, -4 }, { 28636, 10, -4 }, { 2, 10, 0 }, { 53372, 10, -4 }, { 5961, 10, -3 }, { 67865, 10, -4 }, { 74604, 10, -4 }, { 76751, 10, -4 }, { 32944, 10, -4 }, { 26851, 10, -4 }, { 74484, 10, -4 }, { 67383, 10, -4 }, { 42531, 10, -4 }, { 44594, 10, -4 }, { 52161, 10, -4 }, { 45961, 10, -4 }, { 39761, 10, -4 }, { 404, 10, -2 }, { 31931, 10, -4 }, { 342, 10, -2 }, { 76399, 10, -4 }, { 84365, 10, -4 }, { 95194, 10, -4 }, { 95691, 10, -4 }, { 43142, 10, -4 }, { 50838, 10, -4 }, { 59606, 10, -4 }, { 59606, 10, -4 }, { 15707, 10, -4 }, { 94714, 10, -4 }, { 14417, 10, -4 }, { 22414, 10, -4 } }, y { { 27397, 10, -4 }, { -3021, 10, -3 }, { 11147, 10, -4 }, { 22949, 10, -4 }, { 3464, 10, -4 }, { 13123, 10, -4 }, { -4482, 10, -4 }, { 1811, 10, -4 }, { 1901, 10, -3 }, { 10012, 10, -4 }, { -5193, 10, -4 }, { 19533, 10, -4 }, { -6195, 10, -4 }, { 32949, 10, -4 }, { 27949, 10, -4 }, { 9024, 10, -4 }, { 13564, 10, -4 }, { 399, 10, -4 }, { -15594, 10, -4 }, { -13266, 10, -4 }, { -4022, 10, -4 }, { -20232, 10, -4 }, { -14407, 10, -4 }, { 6923, 10, -4 }, { -9346, 10, -4 }, { -8841, 10, -4 }, { -3389, 10, -4 }, { 4626, 10, -4 }, { 16212, 10, -4 }, { 1085, 10, -3 }, { 25574, 10, -4 }, { 21956, 10, -4 }, { -3575, 10, -4 }, { -11274, 10, -4 }, { 32949, 10, -4 }, { 39149, 10, -4 }, { 32949, 10, -4 }, { 33319, 10, -4 }, { 31049, 10, -4 }, { 2258, 10, -3 }, { 8268, 10, -4 }, { 3095, 10, -4 }, { 8612, 10, -4 }, { 18098, 10, -4 }, { -19001, 10, -4 }, { -1765, 10, -3 }, { -1765, 10, -3 }, { -8882, 10, -4 }, { -496, 10, -4 }, { 27072, 10, -4 }, { -17104, 10, -4 }, { -32949, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 11, 11, 18, 19, 21, 22 }, aid2 { 7, 10, 18, 19, 21, 22, 23, 23 } } } } } }, 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 { 472, 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 2 }, { 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 3 }, { 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 '00000371E07A30000000000000000000000018000000000000003C60 80000000160000C10000001E00000800000E6CC198043206830002008002204200000200002020 000888000E08880A262282911384700024C01198980790C0F00FA000010000100000D000068000 240000000000000000'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 "1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-1 0-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol" }, { 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 "1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-1 0-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol" }, { 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 "1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-1 0-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol" }, { 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 "1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-1 0-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol" }, { 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 "1-ethyl-13,13-dimethyl-10-[(1-oxidanylcyclopropyl)methyl]- 10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol" }, { 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 "1-ethyl-10-[(1-hydroxycyclopropyl)methyl]-13,13-dimethyl-1 0-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H29NO2/c1-4-20-9-10-21(13-19(23)7-8-19)17(18(2 0,2)3)11-14-5-6-15(22)12-16(14)20/h5-6,12,17,22-23H,4,7-11,13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZDXGFIXMPOUDFF-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 { 39, 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 "315.219829168" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H29NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "315.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC12CCN(C(C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 437, 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 "315.219829168" } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }