PC-Compounds ::= { { id { id cid 69195927 }, 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 }, element { 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, c, c, c, 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, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 17, 28, 47, 28, 5, 8, 17, 6, 29, 30, 7, 9, 12, 13, 11, 18, 10, 31, 14, 15, 16, 19, 14, 32, 16, 33, 34, 20, 23, 35, 24, 21, 36, 22, 37, 25, 28, 22, 38, 39, 26, 40, 41, 42, 43, 27, 44, 27, 45, 46 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 7, lbottom 33, right 16, rtop 11, rbottom 35, parity any, type planar } }, 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 }, conformers { { x { { 94875, 10, -4 }, { 20024, 10, -4 }, { 37344, 10, -4 }, { 81133, 10, -4 }, { 71133, 10, -4 }, { 64062, 10, -4 }, { 64062, 10, -4 }, { 88204, 10, -4 }, { 55123, 10, -4 }, { 46062, 10, -4 }, { 88204, 10, -4 }, { 55123, 10, -4 }, { 71133, 10, -4 }, { 46062, 10, -4 }, { 37421, 10, -4 }, { 81133, 10, -4 }, { 8496, 10, -3 }, { 97144, 10, -4 }, { 97144, 10, -4 }, { 28742, 10, -4 }, { 106205, 10, -4 }, { 106205, 10, -4 }, { 3746, 10, -3 }, { 78873, 10, -4 }, { 20101, 10, -4 }, { 28819, 10, -4 }, { 2014, 10, -3 }, { 28703, 10, -4 }, { 72738, 10, -4 }, { 65764, 10, -4 }, { 55195, 10, -4 }, { 55195, 10, -4 }, { 68761, 10, -4 }, { 40705, 10, -4 }, { 83506, 10, -4 }, { 97072, 10, -4 }, { 97072, 10, -4 }, { 111562, 10, -4 }, { 111562, 10, -4 }, { 42841, 10, -4 }, { 83791, 10, -4 }, { 75098, 10, -4 }, { 73954, 10, -4 }, { 1472, 10, -3 }, { 28843, 10, -4 }, { 14782, 10, -4 }, { 2, 10, 0 } }, y { { 15939, 10, -4 }, { -16368, 10, -4 }, { -16434, 10, -4 }, { 5395, 10, -4 }, { 5395, 10, -4 }, { -1676, 10, -4 }, { -11676, 10, -4 }, { -1676, 10, -4 }, { 3671, 10, -4 }, { -1468, 10, -4 }, { -11676, 10, -4 }, { -17022, 10, -4 }, { -18747, 10, -4 }, { -11884, 10, -4 }, { 3566, 10, -4 }, { -18747, 10, -4 }, { 14634, 10, -4 }, { 3671, 10, -4 }, { -17022, 10, -4 }, { -1401, 10, -4 }, { -1468, 10, -4 }, { -11884, 10, -4 }, { 13566, 10, -4 }, { 22567, 10, -4 }, { 3632, 10, -4 }, { 18599, 10, -4 }, { 13632, 10, -4 }, { -11401, 10, -4 }, { 11384, 10, -4 }, { 8495, 10, -4 }, { 987, 10, -3 }, { -23222, 10, -4 }, { -24475, 10, -4 }, { -15005, 10, -4 }, { -24475, 10, -4 }, { 987, 10, -3 }, { -23222, 10, -4 }, { 1653, 10, -4 }, { -15005, 10, -4 }, { 16645, 10, -4 }, { 26342, 10, -4 }, { 27486, 10, -4 }, { 18793, 10, -4 }, { 553, 10, -4 }, { 24799, 10, -4 }, { 16753, 10, -4 }, { -22567, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 8, 9, 10, 11, 12, 13, 15, 15, 18, 19, 20, 21, 23, 25, 26 }, aid2 { 7, 9, 12, 11, 18, 10, 14, 19, 14, 16, 20, 23, 21, 22, 25, 22, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 615, 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 1 }, { 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 2 }, { 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 '00000371E07A30000000000000000000000000000000000000003060 C0000000100000015000001E00000800000C08C1980432C883000200880225D258008200002502 00088801086CC8082632C0959184710864C601C8D98798C8E08EC0000200001200008000040000 240000000000000000'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 "2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid" }, { 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 "2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid" }, { 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 "2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid" }, { 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 "2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid" }, { 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 "2-(5-ethanoyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid" }, { 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 "2-(5-acetyl-6H-benzo[c][1]benzazocin-8-yl)benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H19NO3/c1-16(26)25-15-20-14-19(21-7-3-4-8-22(2 1)24(27)28)13-11-17(20)10-12-18-6-2-5-9-23(18)25/h2-14H,15H2,1H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZUMBGNNZXLWENR-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 "369.13649347" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H19NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)N1CC2=C(C=CC3=CC=CC=C31)C=CC(=C2)C4=CC=CC=C4C(=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 "CC(=O)N1CC2=C(C=CC3=CC=CC=C31)C=CC(=C2)C4=CC=CC=C4C(=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 { 576, 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 "369.13649347" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }