PC-Compounds ::= { { id { id cid 9832751 }, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132 }, element { o, o, o, o, o, o, o, n, n, 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, 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, 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, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 40, 41, 41, 42, 43, 43, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 50, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 54, 54, 55, 56, 56, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 62, 62, 63, 64, 65, 66, 66 }, aid2 { 19, 90, 25, 102, 22, 29, 55, 63, 66, 64, 66, 14, 16, 17, 15, 18, 24, 23, 29, 88, 22, 31, 89, 42, 48, 53, 54, 55, 15, 22, 67, 68, 69, 18, 70, 71, 19, 72, 73, 74, 75, 20, 76, 21, 77, 78, 26, 29, 79, 25, 28, 80, 32, 81, 82, 27, 83, 33, 84, 85, 30, 86, 87, 30, 34, 35, 36, 37, 38, 41, 42, 43, 44, 39, 91, 40, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 40, 103, 104, 45, 105, 106, 46, 107, 47, 108, 48, 109, 49, 110, 49, 111, 112, 113, 51, 52, 114, 115, 53, 116, 117, 54, 118, 119, 120, 121, 122, 123, 56, 57, 124, 58, 125, 59, 126, 60, 127, 61, 62, 63, 128, 65, 129, 64, 65, 130, 131, 132 }, order { single, single, single, single, double, double, double, 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, 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, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, 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, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 15, bottom 22, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 20, bottom 17, below 76, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 20, top 26, bottom 29, below 79, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 10, top 28, bottom 25, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 2, top 23, bottom 27, below 83, parity clockwise, type tetrahedral }, planar { left 56, ltop 55, lbottom 124, right 57, rtop 125, rbottom 58, parity opposite, type planar }, planar { left 58, ltop 57, lbottom 126, right 59, rtop 127, rbottom 60, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132 }, conformers { { x { { 61507, 10, -4 }, { 47988, 10, -4 }, { 87291, 10, -4 }, { 51722, 10, -4 }, { 37024, 10, -4 }, { 107108, 10, -4 }, { 107108, 10, -4 }, { 81077, 10, -4 }, { 94434, 10, -4 }, { 35259, 10, -4 }, { 103754, 10, -4 }, { 85114, 10, -4 }, { 28364, 10, -4 }, { 90862, 10, -4 }, { 97541, 10, -4 }, { 77971, 10, -4 }, { 74399, 10, -4 }, { 84649, 10, -4 }, { 64614, 10, -4 }, { 57935, 10, -4 }, { 4815, 10, -3 }, { 93969, 10, -4 }, { 32152, 10, -4 }, { 101113, 10, -4 }, { 37988, 10, -4 }, { 41472, 10, -4 }, { 32152, 10, -4 }, { 2269, 10, -3 }, { 45044, 10, -4 }, { 2269, 10, -3 }, { 110433, 10, -4 }, { 98006, 10, -4 }, { 44579, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 117111, 10, -4 }, { 117876, 10, -4 }, { 10299, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 104684, 10, -4 }, { 88221, 10, -4 }, { 54364, 10, -4 }, { 379, 10, -2 }, { 101578, 10, -4 }, { 5747, 10, -3 }, { 41007, 10, -4 }, { 91793, 10, -4 }, { 50792, 10, -4 }, { 11043, 10, -4 }, { 11043, 10, -4 }, { 19704, 10, -4 }, { 19704, 10, -4 }, { 28364, 10, -4 }, { 37024, 10, -4 }, { 45684, 10, -4 }, { 54344, 10, -4 }, { 63005, 10, -4 }, { 71665, 10, -4 }, { 80325, 10, -4 }, { 88986, 10, -4 }, { 80325, 10, -4 }, { 97646, 10, -4 }, { 97646, 10, -4 }, { 88986, 10, -4 }, { 112944, 10, -4 }, { 86722, 10, -4 }, { 10301, 10, -3 }, { 101366, 10, -4 }, { 72502, 10, -4 }, { 74145, 10, -4 }, { 79662, 10, -4 }, { 72086, 10, -4 }, { 79386, 10, -4 }, { 86962, 10, -4 }, { 68754, 10, -4 }, { 63199, 10, -4 }, { 55623, 10, -4 }, { 52291, 10, -4 }, { 38277, 10, -4 }, { 106582, 10, -4 }, { 104938, 10, -4 }, { 40805, 10, -4 }, { 36003, 10, -4 }, { 37646, 10, -4 }, { 29642, 10, -4 }, { 37526, 10, -4 }, { 31118, 10, -4 }, { 10568, 10, -3 }, { 65648, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 112496, 10, -4 }, { 121252, 10, -4 }, { 121726, 10, -4 }, { 122016, 10, -4 }, { 12249, 10, -3 }, { 113735, 10, -4 }, { 98849, 10, -4 }, { 98375, 10, -4 }, { 10713, 10, -3 }, { 51088, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 110751, 10, -4 }, { 8408, 10, -3 }, { 58504, 10, -4 }, { 31833, 10, -4 }, { 105718, 10, -4 }, { 63537, 10, -4 }, { 36866, 10, -4 }, { 89867, 10, -4 }, { 52718, 10, -4 }, { 4937, 10, -4 }, { 8923, 10, -4 }, { 8923, 10, -4 }, { 4937, 10, -4 }, { 15718, 10, -4 }, { 23689, 10, -4 }, { 23689, 10, -4 }, { 15718, 10, -4 }, { 30484, 10, -4 }, { 3447, 10, -3 }, { 45684, 10, -4 }, { 54344, 10, -4 }, { 63005, 10, -4 }, { 71665, 10, -4 }, { 88986, 10, -4 }, { 74956, 10, -4 }, { 88986, 10, -4 }, { 117553, 10, -4 }, { 117553, 10, -4 } }, y { { 52614, 10, -4 }, { 3838, 10, -3 }, { 75748, 10, -4 }, { 50551, 10, -4 }, { 165538, 10, -4 }, { 153586, 10, -4 }, { 137491, 10, -4 }, { 56738, 10, -4 }, { 41852, 10, -4 }, { 55932, 10, -4 }, { 70368, 10, -4 }, { 13336, 10, -4 }, { 150538, 10, -4 }, { 588, 10, -2 }, { 51357, 10, -4 }, { 47233, 10, -4 }, { 64181, 10, -4 }, { 3979, 10, -3 }, { 62119, 10, -4 }, { 69562, 10, -4 }, { 675, 10, -2 }, { 68305, 10, -4 }, { 46427, 10, -4 }, { 34409, 10, -4 }, { 3838, 10, -3 }, { 74943, 10, -4 }, { 30332, 10, -4 }, { 4338, 10, -3 }, { 57994, 10, -4 }, { 3338, 10, -3 }, { 62924, 10, -4 }, { 24904, 10, -4 }, { 84448, 10, -4 }, { 4838, 10, -3 }, { 2838, 10, -3 }, { 55481, 10, -4 }, { 69603, 10, -4 }, { 56246, 10, -4 }, { 4338, 10, -3 }, { 3338, 10, -3 }, { 17461, 10, -4 }, { 22841, 10, -4 }, { 8651, 10, -3 }, { 91891, 10, -4 }, { 7955, 10, -4 }, { 96015, 10, -4 }, { 101396, 10, -4 }, { 5893, 10, -4 }, { 103458, 10, -4 }, { 140538, 10, -4 }, { 150538, 10, -4 }, { 135538, 10, -4 }, { 155538, 10, -4 }, { 140538, 10, -4 }, { 155538, 10, -4 }, { 150538, 10, -4 }, { 155538, 10, -4 }, { 150538, 10, -4 }, { 155538, 10, -4 }, { 150538, 10, -4 }, { 155538, 10, -4 }, { 140538, 10, -4 }, { 150538, 10, -4 }, { 140538, 10, -4 }, { 135538, 10, -4 }, { 145538, 10, -4 }, { 63415, 10, -4 }, { 48437, 10, -4 }, { 56236, 10, -4 }, { 50153, 10, -4 }, { 42354, 10, -4 }, { 67457, 10, -4 }, { 69934, 10, -4 }, { 36513, 10, -4 }, { 34037, 10, -4 }, { 57504, 10, -4 }, { 72838, 10, -4 }, { 75314, 10, -4 }, { 62885, 10, -4 }, { 47389, 10, -4 }, { 31489, 10, -4 }, { 39288, 10, -4 }, { 32857, 10, -4 }, { 77863, 10, -4 }, { 70064, 10, -4 }, { 24663, 10, -4 }, { 2724, 10, -3 }, { 60547, 10, -4 }, { 76261, 10, -4 }, { 47999, 10, -4 }, { 5458, 10, -3 }, { 2218, 10, -3 }, { 51341, 10, -4 }, { 50867, 10, -4 }, { 59622, 10, -4 }, { 64988, 10, -4 }, { 73744, 10, -4 }, { 74218, 10, -4 }, { 60861, 10, -4 }, { 52105, 10, -4 }, { 51631, 10, -4 }, { 3301, 10, -3 }, { 4648, 10, -3 }, { 3028, 10, -3 }, { 18739, 10, -4 }, { 27456, 10, -4 }, { 81895, 10, -4 }, { 90612, 10, -4 }, { 3341, 10, -4 }, { 97294, 10, -4 }, { 106011, 10, -4 }, { 0, 10, 0 }, { 109351, 10, -4 }, { 141615, 10, -4 }, { 134712, 10, -4 }, { 156364, 10, -4 }, { 149462, 10, -4 }, { 130789, 10, -4 }, { 130789, 10, -4 }, { 160288, 10, -4 }, { 160288, 10, -4 }, { 134712, 10, -4 }, { 141615, 10, -4 }, { 144338, 10, -4 }, { 161738, 10, -4 }, { 144338, 10, -4 }, { 161738, 10, -4 }, { 161738, 10, -4 }, { 137438, 10, -4 }, { 129338, 10, -4 }, { 141391, 10, -4 }, { 149686, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-down, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 19, 21, 23, 25, 28, 28, 30, 32, 32, 33, 33, 34, 35, 39, 41, 43, 44, 45, 46, 47, 60, 60, 61, 62, 63, 64 }, aid2 { 42, 48, 22, 1, 20, 10, 2, 30, 34, 35, 41, 42, 43, 44, 39, 40, 40, 45, 46, 47, 48, 49, 49, 61, 62, 63, 65, 64, 65 } } } } } }, 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 { 136, 10, 1 } }, { 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 10 }, { 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 4 }, { 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 15 }, { 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 '00000371F07FB8000000000000000000000000000001A20000003C78 F102000000006801D400001E00100800000DBCE19A073E8E93C81600A802317754008288203122 2008D8A1BEECD81F76FAC4F1BBB4702A64D611DEE987BAD9F28EA0000100001040004000020000 208000A00009080000'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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidyl)penta-2,4- dien-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl] amino]-5-oxo-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide" }, { 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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-1-penta -2,4-dienone;(2S)-N-tert-butyl-1-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3- dihydro-1H-inden-1-yl]amino]-5-oxo-4-(phenylmethyl)pentyl]-4-(3-pyridinylmethy l)-2-piperazinecarboxamide" }, { 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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin -1-ylpenta-2,4-dien-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydr oxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino ]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-c arboxamide" }, { 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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4 -dien-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihyd ro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(pyridin-3-ylmethyl)pipera zine-2-carboxamide" }, { 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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-yl-penta-2, 4-dien-1-one;(2S)-N-tert-butyl-1-[(2S,4R)-2-oxidanyl-5-[[(1S,2R)-2-oxidanyl-2, 3-dihydro-1H-inden-1-yl]amino]-5-oxidanylidene-4-(phenylmethyl)pentyl]-4-(pyri din-3-ylmethyl)piperazine-2-carboxamide" }, { 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 "(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidino-penta-2,4-di en-1-one;(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxyindan-1-yl]am ino]-5-keto-pentyl]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C36H47N5O4.C17H19NO3/c1-36(2,3)39-35(45)31-24-40( 22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)3 8-33-30-14-8-7-13-27(30)20-32(33)43;19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15- 16(12-14)21-13-20-15/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44) (H,39,45);2-3,6-9,12H,1,4-5,10-11,13H2/b;6-2+,7-3+/t28-,29+,31+,32-,33+;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RHKBNCVFBZUVTD-FWANGDIGSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "898.49929847" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C53H66N6O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "899.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)NC(=O)C1CN(CCN1CC(CC(CC2=CC=CC=C2)C(=O)NC3C(CC4=CC =CC=C34)O)O)CC5=CN=CC=C5.C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C( =O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5.C1CCN(CC1)C(=O)/C=C/C=C/C2=CC 3=C(C=C2)OCO3" }, { 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 { 157, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "898.49929847" } }, count { heavy-atom 66, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }