PC-Compounds ::= { { id { id cid 10156 }, 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 }, element { o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 23, 23, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 15, 26, 19, 27, 20, 28, 21, 24, 51, 22, 8, 22, 34, 9, 11, 29, 10, 30, 31, 12, 32, 33, 14, 17, 13, 16, 14, 15, 18, 19, 20, 35, 21, 36, 23, 37, 20, 24, 25, 24, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 29, 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 }, conformers { { x { { 52668, 10, -4 }, { 69502, 10, -4 }, { 87957, 10, -4 }, { 25911, 10, -4 }, { 21828, 10, -4 }, { 68932, 10, -4 }, { 53327, 10, -4 }, { 57666, 10, -4 }, { 67666, 10, -4 }, { 73901, 10, -4 }, { 51431, 10, -4 }, { 71675, 10, -4 }, { 62666, 10, -4 }, { 53656, 10, -4 }, { 61727, 10, -4 }, { 80371, 10, -4 }, { 42566, 10, -4 }, { 47489, 10, -4 }, { 70288, 10, -4 }, { 79673, 10, -4 }, { 33746, 10, -4 }, { 5896, 10, -3 }, { 37682, 10, -4 }, { 31577, 10, -4 }, { 54621, 10, -4 }, { 51805, 10, -4 }, { 77743, 10, -4 }, { 9695, 10, -3 }, { 51505, 10, -4 }, { 73252, 10, -4 }, { 66286, 10, -4 }, { 79487, 10, -4 }, { 77766, 10, -4 }, { 47144, 10, -4 }, { 85926, 10, -4 }, { 42532, 10, -4 }, { 50149, 10, -4 }, { 34976, 10, -4 }, { 60207, 10, -4 }, { 51931, 10, -4 }, { 49035, 10, -4 }, { 45629, 10, -4 }, { 51271, 10, -4 }, { 57982, 10, -4 }, { 74231, 10, -4 }, { 82852, 10, -4 }, { 81255, 10, -4 }, { 99661, 10, -4 }, { 102525, 10, -4 }, { 94238, 10, -4 }, { 2, 10, 0 } }, y { { -22731, 10, -4 }, { -344, 10, -2 }, { -25513, 10, -4 }, { 12084, 10, -4 }, { -592, 10, -3 }, { 30308, 10, -4 }, { 22793, 10, -4 }, { 13783, 10, -4 }, { 13783, 10, -4 }, { 5965, 10, -4 }, { 5965, 10, -4 }, { -3784, 10, -4 }, { -8123, 10, -4 }, { -3784, 10, -4 }, { -18497, 10, -4 }, { -9519, 10, -4 }, { 10161, 10, -4 }, { -11411, 10, -4 }, { -24431, 10, -4 }, { -19912, 10, -4 }, { 587, 10, -3 }, { 31055, 10, -4 }, { -11372, 10, -4 }, { -3695, 10, -4 }, { 40065, 10, -4 }, { -32694, 10, -4 }, { -40065, 10, -4 }, { -21139, 10, -4 }, { 14478, 10, -4 }, { 16473, 10, -4 }, { 19828, 10, -4 }, { 3275, 10, -4 }, { 10812, 10, -4 }, { 23256, 10, -4 }, { -6764, 10, -4 }, { 16361, 10, -4 }, { -17012, 10, -4 }, { -1695, 10, -3 }, { 42755, 10, -4 }, { 45651, 10, -4 }, { 37375, 10, -4 }, { -32159, 10, -4 }, { -38871, 10, -4 }, { -33229, 10, -4 }, { -45174, 10, -4 }, { -43577, 10, -4 }, { -34956, 10, -4 }, { -26715, 10, -4 }, { -18428, 10, -4 }, { -15564, 10, -4 }, { -11845, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 21, 23 }, aid2 { 7, 14, 17, 13, 16, 15, 18, 19, 20, 21, 23, 20, 24, 24 } } } } } }, 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 { 724, 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 6 }, { 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 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 '00000371E07A38000000000000000000000000000000000000003000 00000608000000010000001E00100800000C2CC19806320682C006008802A15210028208002020 000088804E88C80D272284B11A84702225D6158AA98790F0FF0EA0000108001840004000021000 308000000000000000'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-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[ a]heptalen-7-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-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[ a]heptalen-7-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-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5< I>H-benzo[a]heptalen-7-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-(10-hydroxy-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[ a]heptalen-7-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-(1,2,3-trimethoxy-10-oxidanyl-9-oxidanylidene-6,7-dihydr o-5H-benzo[a]heptalen-7-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-(10-hydroxy-9-keto-1,2,3-trimethoxy-6,7-dihydro-5H-benzo [a]heptalen-7-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/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(26-2)20(27-3 )21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15/h6,8-10,15H,5,7H2,1-4H3,(H,22,23 )(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PRGILOMAMBLWNG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 12, 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 "385.15253745" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H23NO6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC" }, { 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 { 941, 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 "385.15253745" } }, count { heavy-atom 28, 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 } } }