PC-Compounds ::= { { id { id cid 10077130 }, 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, 66, 67, 68, 69 }, element { f, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 20, 20, 21, 21, 21, 22, 22, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 35, 36 }, aid2 { 34, 16, 19, 19, 23, 26, 23, 17, 23, 56, 24, 28, 9, 11, 14, 37, 13, 15, 38, 11, 12, 16, 39, 20, 40, 13, 19, 41, 42, 43, 18, 44, 45, 17, 46, 47, 21, 48, 18, 49, 50, 51, 22, 52, 53, 54, 55, 24, 57, 25, 27, 58, 30, 59, 60, 29, 61, 29, 62, 31, 63, 64, 65, 32, 33, 34, 66, 35, 67, 36, 36, 68, 69 }, order { single, single, single, double, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 14, bottom 11, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 15, bottom 13, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 11, top 12, bottom 16, below 39, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 20, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 19, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 21, below 48, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 15, bottom 18, below 49, parity clockwise, type tetrahedral }, planar { left 20, ltop 11, lbottom 52, right 22, rtop 57, rbottom 24, parity opposite, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 98602, 10, -4 }, { 113901, 10, -4 }, { 111171, 10, -4 }, { 3732, 10, -3 }, { 45923, 10, -4 }, { 54641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 72342, 10, -4 }, { 72342, 10, -4 }, { 108064, 10, -4 }, { 63282, 10, -4 }, { 63282, 10, -4 }, { 108064, 10, -4 }, { 89942, 10, -4 }, { 111171, 10, -4 }, { 81282, 10, -4 }, { 45961, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 28641, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 2, 10, 0 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81347, 10, -4 }, { 81347, 10, -4 }, { 99502, 10, -4 }, { 95311, 10, -4 }, { 99502, 10, -4 }, { 85957, 10, -4 }, { 93927, 10, -4 }, { 76388, 10, -4 }, { 68406, 10, -4 }, { 68406, 10, -4 }, { 76388, 10, -4 }, { 114189, 10, -4 }, { 57906, 10, -4 }, { 61191, 10, -4 }, { 57173, 10, -4 }, { 95311, 10, -4 }, { 117064, 10, -4 }, { 113097, 10, -4 }, { 105278, 10, -4 }, { 54665, 10, -4 }, { 75912, 10, -4 }, { 95311, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 95311, 10, -4 }, { 67252, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 95311, 10, -4 }, { 67252, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 } }, y { { 51276, 10, -4 }, { -33724, 10, -4 }, { -51276, 10, -4 }, { -44032, 10, -4 }, { -28999, 10, -4 }, { -43965, 10, -4 }, { 6276, 10, -4 }, { -28724, 10, -4 }, { -38724, 10, -4 }, { -28724, 10, -4 }, { -23724, 10, -4 }, { -38724, 10, -4 }, { -43724, 10, -4 }, { -23377, 10, -4 }, { -4407, 10, -3 }, { -25676, 10, -4 }, { -38932, 10, -4 }, { -28516, 10, -4 }, { -41771, 10, -4 }, { -13724, 10, -4 }, { -16171, 10, -4 }, { -8724, 10, -4 }, { -38999, 10, -4 }, { 1276, 10, -4 }, { 6276, 10, -4 }, { -39065, 10, -4 }, { 16276, 10, -4 }, { 16276, 10, -4 }, { 21276, 10, -4 }, { -44099, 10, -4 }, { 31276, 10, -4 }, { 36276, 10, -4 }, { 36276, 10, -4 }, { 46276, 10, -4 }, { 46276, 10, -4 }, { 51276, 10, -4 }, { -20224, 10, -4 }, { -47223, 10, -4 }, { -20271, 10, -4 }, { -20624, 10, -4 }, { -47176, 10, -4 }, { -48473, 10, -4 }, { -48473, 10, -4 }, { -18679, 10, -4 }, { -18587, 10, -4 }, { -4886, 10, -3 }, { -48768, 10, -4 }, { -24714, 10, -4 }, { -35842, 10, -4 }, { -22679, 10, -4 }, { -29576, 10, -4 }, { -10624, 10, -4 }, { -18097, 10, -4 }, { -10278, 10, -4 }, { -14245, 10, -4 }, { -50165, 10, -4 }, { -11824, 10, -4 }, { 3176, 10, -4 }, { -34301, 10, -4 }, { -34331, 10, -4 }, { 19376, 10, -4 }, { 19376, 10, -4 }, { -38741, 10, -4 }, { -47219, 10, -4 }, { -49456, 10, -4 }, { 33176, 10, -4 }, { 33176, 10, -4 }, { 49376, 10, -4 }, { 57476, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 11, 12, 16, 17, 24, 25, 27, 28, 31, 31, 32, 33, 34, 35 }, aid2 { 24, 28, 37, 38, 39, 20, 41, 21, 6, 25, 27, 29, 29, 32, 33, 34, 35, 36, 36 } } } } } }, 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 { 821, 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 1 }, { 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 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 "2021.10.14" }, value binary '00000371F07B39000000000000000000000000000001200000003C60 C1000000000048C1C000001F00100000000D3CE19E0E3E8892C81400A80334F75C008280203102 2008D8A13864990820F2C091918E2008649600C8C8079AC8F08E80000000000000009000048000 200000000000000000'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 "ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridyl]vinyl]-1 -methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f]isobenzofuran-6-yl] carbamate" }, { 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-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl) -2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benz o[f]isobenzofuran-6-yl]carbamic acid ethyl ester" }, { 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 "ethyl N-[(1R,3aR,4aR,6R,8a< I>R,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridi n-2-yl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a -decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate" }, { 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 "ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]etheny l]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6 -yl]carbamate" }, { 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 "ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]etheny l]-1-methyl-3-oxidanylidene-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]be nzofuran-6-yl]carbamate" }, { 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-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl) -2-pyridyl]vinyl]-3-keto-1-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benz[f] isobenzofuran-6-yl]carbamic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C29H33FN2O4/c1-3-35-29(34)32-23-10-11-24-20(14-23 )15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18/ h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34)/b12-9+/t17-,20+,23- ,24-,25+,26-,27+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZBGXUVOIWDMMJE-QHNZEKIYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 53, 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 "492.24243570" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C29H33FN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)NC1CCC2C(C1)CC3C(C2C=CC4=NC=C(C=C4)C5=CC(=CC=C5)F) C(OC3=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H]([C@H]2/C= C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 775, 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 "492.24243570" } }, count { heavy-atom 36, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }