PC-Compounds ::= { { id { id cid 40430693 }, 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, 58, 59, 60, 61, 62, 63, 64, 65 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 16, 22, 15, 52, 28, 33, 28, 6, 7, 8, 12, 13, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 42, 43, 44, 45, 14, 15, 20, 21, 16, 19, 17, 18, 18, 23, 24, 22, 28, 25, 46, 26, 47, 29, 30, 48, 31, 49, 27, 50, 27, 51, 32, 53, 54, 55, 31, 56, 57, 58, 59, 60, 34, 61, 62, 63, 64, 65 }, order { 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, single, single, single, double, double, single, double, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 13, bottom 12, below 35, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 49355, 10, -4 }, { 84798, 10, -4 }, { 36464, 10, -4 }, { 43142, 10, -4 }, { 62477, 10, -4 }, { 67478, 10, -4 }, { 52477, 10, -4 }, { 67478, 10, -4 }, { 47477, 10, -4 }, { 62478, 10, -4 }, { 52477, 10, -4 }, { 67478, 10, -4 }, { 76138, 10, -4 }, { 58817, 10, -4 }, { 76138, 10, -4 }, { 58817, 10, -4 }, { 76138, 10, -4 }, { 67478, 10, -4 }, { 49355, 10, -4 }, { 84798, 10, -4 }, { 76138, 10, -4 }, { 43519, 10, -4 }, { 85238, 10, -4 }, { 67317, 10, -4 }, { 93458, 10, -4 }, { 84798, 10, -4 }, { 93458, 10, -4 }, { 46249, 10, -4 }, { 33519, 10, -4 }, { 85318, 10, -4 }, { 76297, 10, -4 }, { 102119, 10, -4 }, { 29785, 10, -4 }, { 2, 10, 0 }, { 61489, 10, -4 }, { 53554, 10, -4 }, { 46651, 10, -4 }, { 72228, 10, -4 }, { 72227, 10, -4 }, { 42728, 10, -4 }, { 42728, 10, -4 }, { 61401, 10, -4 }, { 68304, 10, -4 }, { 46651, 10, -4 }, { 53554, 10, -4 }, { 84798, 10, -4 }, { 70768, 10, -4 }, { 90571, 10, -4 }, { 61912, 10, -4 }, { 98828, 10, -4 }, { 84798, 10, -4 }, { 90168, 10, -4 }, { 33519, 10, -4 }, { 27319, 10, -4 }, { 33519, 10, -4 }, { 907, 10, -2 }, { 76274, 10, -4 }, { 99019, 10, -4 }, { 107488, 10, -4 }, { 105219, 10, -4 }, { 35049, 10, -4 }, { 27472, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 } }, y { { 18191, 10, -4 }, { 144, 10, -4 }, { -9471, 10, -4 }, { -16914, 10, -4 }, { -18516, 10, -4 }, { -9856, 10, -4 }, { -18515, 10, -4 }, { -27176, 10, -4 }, { -27176, 10, -4 }, { -35837, 10, -4 }, { -35836, 10, -4 }, { 144, 10, -4 }, { -14856, 10, -4 }, { 5144, 10, -4 }, { 5144, 10, -4 }, { 15144, 10, -4 }, { 15144, 10, -4 }, { 20144, 10, -4 }, { 2097, 10, -4 }, { -9856, 10, -4 }, { -24856, 10, -4 }, { 10144, 10, -4 }, { 20213, 10, -4 }, { 30559, 10, -4 }, { -14856, 10, -4 }, { -29856, 10, -4 }, { -24856, 10, -4 }, { -7408, 10, -4 }, { 10144, 10, -4 }, { 30628, 10, -4 }, { 35837, 10, -4 }, { -29856, 10, -4 }, { -2028, 10, -4 }, { -409, 10, -3 }, { -8251, 10, -4 }, { -1241, 10, -3 }, { -16395, 10, -4 }, { -31162, 10, -4 }, { -23191, 10, -4 }, { -23191, 10, -4 }, { -31161, 10, -4 }, { -41942, 10, -4 }, { -37957, 10, -4 }, { -37957, 10, -4 }, { -41942, 10, -4 }, { -3656, 10, -4 }, { -27956, 10, -4 }, { 17051, 10, -4 }, { 33597, 10, -4 }, { -11756, 10, -4 }, { -36056, 10, -4 }, { 3244, 10, -4 }, { 16344, 10, -4 }, { 10144, 10, -4 }, { 3944, 10, -4 }, { 33708, 10, -4 }, { 42037, 10, -4 }, { -35225, 10, -4 }, { -32956, 10, -4 }, { -24487, 10, -4 }, { 1249, 10, -4 }, { 3725, 10, -4 }, { 1977, 10, -4 }, { -5368, 10, -4 }, { -10156, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 23, 24, 25, 26, 30 }, aid2 { 16, 22, 5, 14, 15, 20, 21, 16, 19, 17, 18, 18, 23, 24, 22, 25, 26, 30, 31, 27, 27, 31 } } } } } }, 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 { 686, 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 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 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 '00000371E07A38000000000000000000000000000001200000003C60 C1000000000048C1F400001E00000800000C2CE19806320EC30006408802A0D208008208002420 000888010C0CC80C27368EB51B867968E7E01188B987FFFDFFDEC1000300001800008200060000 300000000000000000'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 "ethyl 5-hydroxy-2-methyl-4-[(S)-1-piperidyl(p-tolyl)methyl]benzo[g]benzofuran-3-car boxylate" }, { 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-hydroxy-2-methyl-4-[(S)-(4-methylphenyl)-(1-piperidinyl) methyl]-3-benzo[g]benzofurancarboxylic acid ethyl ester" }, { 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 "ethyl 5-hydroxy-2-methyl-4-[(S)-(4-methylphenyl)-piperidin-1-ylmethyl]benzo[ g][1]benzofuran-3-carboxylate" }, { 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 "ethyl 5-hydroxy-2-methyl-4-[(S)-(4-methylphenyl)-piperidin-1-ylmethyl]benzo[g][1]be nzofuran-3-carboxylate" }, { 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 "ethyl 2-methyl-4-[(S)-(4-methylphenyl)-piperidin-1-yl-methyl]-5-oxidanyl-benzo[g][1 ]benzofuran-3-carboxylate" }, { 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-hydroxy-2-methyl-4-[(S)-piperidino(p-tolyl)methyl]benzo[ g]benzofuran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H31NO4/c1-4-33-29(32)23-19(3)34-28-22-11-7-6-1 0-21(22)27(31)25(24(23)28)26(30-16-8-5-9-17-30)20-14-12-18(2)13-15-20/h6-7,10- 15,26,31H,4-5,8-9,16-17H2,1-3H3/t26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "APLRAQIVVGEOEZ-SANMLTNESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 66, 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 "457.22530847" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H31NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)C(C4=CC=C(C=C4)C)N5 CCCCC5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(OC2=C1C(=C(C3=CC=CC=C32)O)[C@H](C4=CC=C(C=C4) C)N5CCCCC5)C" }, { 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 { 629, 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 "457.22530847" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }