PC-Compounds ::= { { id { id cid 54635594 }, 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, 70, 71, 72 }, element { f, o, o, o, o, o, n, 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37 }, aid2 { 35, 12, 25, 17, 24, 18, 21, 31, 13, 14, 18, 15, 21, 22, 29, 31, 67, 31, 32, 68, 12, 13, 16, 38, 15, 39, 40, 41, 17, 19, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 51, 52, 26, 53, 54, 23, 55, 56, 57, 24, 27, 28, 58, 59, 60, 61, 62, 63, 29, 64, 30, 65, 30, 66, 33, 34, 35, 69, 36, 70, 37, 37, 71, 72 }, order { single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 2, top 15, bottom 11, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 7, top 17, bottom 19, below 42, parity clockwise, 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, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 12315, 10, -3 }, { 54154, 10, -4 }, { 61815, 10, -4 }, { 25176, 10, -4 }, { 86033, 10, -4 }, { 88393, 10, -4 }, { 41907, 10, -4 }, { 79545, 10, -4 }, { 96996, 10, -4 }, { 105714, 10, -4 }, { 58637, 10, -4 }, { 61225, 10, -4 }, { 48978, 10, -4 }, { 44495, 10, -4 }, { 70884, 10, -4 }, { 67297, 10, -4 }, { 53155, 10, -4 }, { 32247, 10, -4 }, { 36561, 10, -4 }, { 29659, 10, -4 }, { 79136, 10, -4 }, { 8772, 10, -3 }, { 79136, 10, -4 }, { 70476, 10, -4 }, { 56742, 10, -4 }, { 2, 10, 0 }, { 88236, 10, -4 }, { 70315, 10, -4 }, { 88316, 10, -4 }, { 79295, 10, -4 }, { 97034, 10, -4 }, { 105752, 10, -4 }, { 114432, 10, -4 }, { 97111, 10, -4 }, { 11447, 10, -3 }, { 9715, 10, -3 }, { 105829, 10, -4 }, { 56264, 10, -4 }, { 55236, 10, -4 }, { 43899, 10, -4 }, { 51598, 10, -4 }, { 38624, 10, -4 }, { 67784, 10, -4 }, { 75268, 10, -4 }, { 70397, 10, -4 }, { 72667, 10, -4 }, { 64197, 10, -4 }, { 5714, 10, -3 }, { 4917, 10, -3 }, { 40336, 10, -4 }, { 31643, 10, -4 }, { 32787, 10, -4 }, { 302, 10, -2 }, { 35836, 10, -4 }, { 84149, 10, -4 }, { 92788, 10, -4 }, { 9129, 10, -3 }, { 50754, 10, -4 }, { 58347, 10, -4 }, { 62731, 10, -4 }, { 18395, 10, -4 }, { 14011, 10, -4 }, { 21605, 10, -4 }, { 93569, 10, -4 }, { 6491, 10, -3 }, { 79272, 10, -4 }, { 102353, 10, -4 }, { 111071, 10, -4 }, { 119789, 10, -4 }, { 9173, 10, -3 }, { 91792, 10, -4 }, { 105853, 10, -4 } }, y { { 52908, 10, -4 }, { -43315, 10, -4 }, { -12443, 10, -4 }, { -17619, 10, -4 }, { -15202, 10, -4 }, { 23042, 10, -4 }, { -22102, 10, -4 }, { -33832, 10, -4 }, { 8008, 10, -4 }, { 22975, 10, -4 }, { -26585, 10, -4 }, { -36244, 10, -4 }, { -29173, 10, -4 }, { -12443, 10, -4 }, { -38832, 10, -4 }, { -21585, 10, -4 }, { -7443, 10, -4 }, { -2469, 10, -3 }, { -6355, 10, -4 }, { -3435, 10, -3 }, { -22443, 10, -4 }, { -39592, 10, -4 }, { -12443, 10, -4 }, { -7443, 10, -4 }, { -52975, 10, -4 }, { -36938, 10, -4 }, { -7374, 10, -4 }, { 2972, 10, -4 }, { 3042, 10, -4 }, { 825, 10, -3 }, { 18008, 10, -4 }, { 32975, 10, -4 }, { 37941, 10, -4 }, { 38008, 10, -4 }, { 47941, 10, -4 }, { 48008, 10, -4 }, { 52975, 10, -4 }, { -20857, 10, -4 }, { -3464, 10, -3 }, { -32729, 10, -4 }, { -34792, 10, -4 }, { -14436, 10, -4 }, { -44202, 10, -4 }, { -43216, 10, -4 }, { -26954, 10, -4 }, { -18485, 10, -4 }, { -16216, 10, -4 }, { -2693, 10, -4 }, { -2693, 10, -4 }, { -1436, 10, -4 }, { -2581, 10, -4 }, { -11274, 10, -4 }, { -40526, 10, -4 }, { -3489, 10, -3 }, { -4466, 10, -3 }, { -43163, 10, -4 }, { -34524, 10, -4 }, { -54579, 10, -4 }, { -58963, 10, -4 }, { -5137, 10, -3 }, { -30949, 10, -4 }, { -38542, 10, -4 }, { -42926, 10, -4 }, { -10536, 10, -4 }, { 601, 10, -3 }, { 1445, 10, -3 }, { 4888, 10, -4 }, { 19854, 10, -4 }, { 34821, 10, -4 }, { 34929, 10, -4 }, { 51129, 10, -4 }, { 59174, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 12, 14, 23, 23, 24, 27, 28, 29, 32, 32, 33, 34, 35, 36 }, aid2 { 16, 2, 19, 24, 27, 28, 29, 30, 30, 33, 34, 35, 36, 37, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 786, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371F07BB9000000000000000000000000000000000000003060 00000000000000014000001F00100000000D3CE1980E33C683C004008802255250008208002522 000888010E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000 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 "1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethy l-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien -14-yl]urea" }, { 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 "1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethy l-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-t rien-14-yl]urea" }, { 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 "1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-me thoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexad eca-1(12),13,15-trien-14-yl]urea" }, { 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 "1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethy l-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien -14-yl]urea" }, { 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 "1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethy l-11-oxidanylidene-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),1 3,15-trien-14-yl]urea" }, { 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 "1-(3-fluorophenyl)-3-[(4R,7R,8R)-11-keto-8-methoxy-4,7,10- trimethyl-5-propionyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trie n-14-yl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4 )26(34)22-13-21(10-11-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7- 13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NFPCXQDBUNBNEO-GGUMNFRJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 29, 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 "514.25914839" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H35FN4O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CC(C(CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F) OCC1C)C)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(= CC=C3)F)OC[C@H]1C)C)OC)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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.25914839" } }, count { heavy-atom 37, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }