PC-Compounds ::= { { id { id cid 24794246 }, 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 }, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30 }, aid2 { 13, 6, 21, 22, 23, 7, 9, 13, 8, 10, 12, 14, 8, 11, 31, 32, 33, 10, 34, 35, 36, 37, 38, 39, 40, 15, 16, 14, 17, 18, 41, 19, 42, 21, 43, 20, 44, 20, 45, 46, 22, 47, 48, 24, 25, 26, 28, 27, 29, 30, 49, 30, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 8, bottom 11, below 31, 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 }, conformers { { x { { 2866, 10, -3 }, { 56808, 10, -4 }, { 77631, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 47026, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 71753, 10, -4 }, { 87576, 10, -4 }, { 91643, 10, -4 }, { 93454, 10, -4 }, { 101588, 10, -4 }, { 103399, 10, -4 }, { 85765, 10, -4 }, { 89386, 10, -4 }, { 107466, 10, -4 }, { 2866, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 56405, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 77325, 10, -4 }, { 70044, 10, -4 }, { 10411, 10, -3 }, { 107043, 10, -4 }, { 90781, 10, -4 }, { 82121, 10, -4 }, { 80749, 10, -4 }, { 83722, 10, -4 }, { 86864, 10, -4 }, { 9505, 10, -3 }, { 113632, 10, -4 } }, y { { -19205, 10, -4 }, { -3123, 10, -3 }, { -29614, 10, -4 }, { -4205, 10, -4 }, { 15795, 10, -4 }, { -29151, 10, -4 }, { 795, 10, -4 }, { 10795, 10, -4 }, { 795, 10, -4 }, { 10795, 10, -4 }, { -4205, 10, -4 }, { 25795, 10, -4 }, { -14205, 10, -4 }, { -19205, 10, -4 }, { 30795, 10, -4 }, { 30795, 10, -4 }, { -15138, 10, -4 }, { 40795, 10, -4 }, { 40795, 10, -4 }, { 45795, 10, -4 }, { -22569, 10, -4 }, { -21524, 10, -4 }, { -28569, 10, -4 }, { -19434, 10, -4 }, { -36659, 10, -4 }, { -18388, 10, -4 }, { -35614, 10, -4 }, { -11343, 10, -4 }, { -45795, 10, -4 }, { -26478, 10, -4 }, { -5405, 10, -4 }, { 16621, 10, -4 }, { 9718, 10, -4 }, { -5031, 10, -4 }, { 1871, 10, -4 }, { 9718, 10, -4 }, { 16621, 10, -4 }, { 1164, 10, -4 }, { -7305, 10, -4 }, { -9575, 10, -4 }, { 27695, 10, -4 }, { 27695, 10, -4 }, { -9073, 10, -4 }, { 43895, 10, -4 }, { 43895, 10, -4 }, { 51995, 10, -4 }, { -18806, 10, -4 }, { -15564, 10, -4 }, { -12724, 10, -4 }, { -4063, 10, -3 }, { -7699, 10, -4 }, { -6328, 10, -4 }, { -14988, 10, -4 }, { -43273, 10, -4 }, { -51459, 10, -4 }, { -48316, 10, -4 }, { -2583, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 7, 12, 12, 14, 15, 16, 17, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 21, 14, 11, 15, 16, 17, 18, 19, 21, 20, 20, 24, 25, 26, 27, 30, 30 } } } } } }, 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 { 558, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000000001D000001E00040000000C2CE19E0632C693100400A903A57252028208002722 00289821FE6CDA0D663AC4B59F9639A8E6C619CAE9C7BFD4620E00000200000800000000040000 100000000000000000'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 "[5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-(2-methyl-4 -phenyl-piperazin-1-yl)methanone" }, { 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 "[5-[(2,6-dimethylphenoxy)methyl]-3-isoxazolyl]-(2-methyl-4 -phenyl-1-piperazinyl)methanone" }, { 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 "[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methy l-4-phenylpiperazin-1-yl)methanone" }, { 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 "[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methy l-4-phenylpiperazin-1-yl)methanone" }, { 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 "[5-[(2,6-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(2-methy l-4-phenyl-piperazin-1-yl)methanone" }, { 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 "[5-[(2,6-dimethylphenoxy)methyl]isoxazol-3-yl]-(2-methyl-4 -phenyl-piperazino)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H27N3O3/c1-17-8-7-9-18(2)23(17)29-16-21-14-22( 25-30-21)24(28)27-13-12-26(15-19(27)3)20-10-5-4-6-11-20/h4-11,14,19H,12-13,15- 16H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RUOZWWJARFKHRT-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 { 44, 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 "405.20524173" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H27N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(CCN1C(=O)C2=NOC(=C2)COC3=C(C=CC=C3C)C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(CCN1C(=O)C2=NOC(=C2)COC3=C(C=CC=C3C)C)C4=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 "2021.05.07" }, value fval { 588, 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 "405.20524173" } }, count { heavy-atom 30, 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 } } }