PC-Compounds ::= { { id { id cid 44367271 }, 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 }, element { s, s, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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, 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, 3, 4, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 47, 48, 48, 53, 53, 54, 54, 54, 55, 55, 55, 56, 57, 58, 59, 60, 61, 62, 62, 63, 63, 64, 65, 66, 66, 67, 67, 68, 68, 69, 69, 70, 70, 71, 71, 72, 73 }, aid2 { 41, 53, 42, 53, 39, 47, 40, 48, 37, 38, 39, 40, 49, 50, 51, 52, 56, 57, 27, 37, 80, 28, 38, 81, 31, 49, 98, 32, 50, 99, 45, 51, 108, 46, 52, 109, 43, 56, 118, 44, 57, 119, 58, 62, 59, 63, 60, 64, 61, 65, 29, 39, 74, 30, 40, 75, 33, 34, 76, 35, 36, 77, 37, 41, 78, 38, 42, 79, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 48, 51, 100, 47, 52, 101, 49, 54, 102, 50, 55, 103, 104, 105, 106, 107, 110, 111, 112, 113, 114, 115, 116, 117, 58, 59, 60, 61, 120, 121, 64, 66, 65, 67, 68, 69, 70, 122, 71, 123, 72, 124, 73, 125, 72, 126, 73, 127, 128, 129 }, order { single, single, single, single, single, single, single, single, double, double, double, double, double, double, double, 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, double, single, double, single, double, 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, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 27, above 15, top 29, bottom 39, below 74, parity any, type tetrahedral }, tetrahedral { center 28, above 16, top 30, bottom 40, below 75, parity any, type tetrahedral }, tetrahedral { center 31, above 17, top 37, bottom 41, below 78, parity any, type tetrahedral }, tetrahedral { center 32, above 18, top 38, bottom 42, below 79, parity any, type tetrahedral }, tetrahedral { center 43, above 21, top 48, bottom 51, below 100, parity any, type tetrahedral }, tetrahedral { center 44, above 22, top 47, bottom 52, below 101, parity any, type tetrahedral }, tetrahedral { center 45, above 19, top 49, bottom 54, below 102, parity any, type tetrahedral }, tetrahedral { center 46, above 20, top 50, bottom 55, below 103, parity any, 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, 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 }, conformers { { x { { 107015, 10, -4 }, { 96225, 10, -4 }, { 82452, 10, -4 }, { 140131, 10, -4 }, { 127764, 10, -4 }, { 95966, 10, -4 }, { 90693, 10, -4 }, { 132319, 10, -4 }, { 150473, 10, -4 }, { 72476, 10, -4 }, { 165913, 10, -4 }, { 56183, 10, -4 }, { 155692, 10, -4 }, { 66402, 10, -4 }, { 112247, 10, -4 }, { 111215, 10, -4 }, { 135536, 10, -4 }, { 8764, 10, -3 }, { 155121, 10, -4 }, { 67092, 10, -4 }, { 16265, 10, -3 }, { 59478, 10, -4 }, { 174008, 10, -4 }, { 4807, 10, -3 }, { 190123, 10, -4 }, { 31979, 10, -4 }, { 102549, 10, -4 }, { 120673, 10, -4 }, { 10434, 10, -3 }, { 119027, 10, -4 }, { 125673, 10, -4 }, { 97854, 10, -4 }, { 113756, 10, -4 }, { 96716, 10, -4 }, { 109662, 10, -4 }, { 126746, 10, -4 }, { 120251, 10, -4 }, { 103323, 10, -4 }, { 92235, 10, -4 }, { 130673, 10, -4 }, { 115809, 10, -4 }, { 95399, 10, -4 }, { 153492, 10, -4 }, { 68644, 10, -4 }, { 151104, 10, -4 }, { 71355, 10, -4 }, { 74286, 10, -4 }, { 148022, 10, -4 }, { 144331, 10, -4 }, { 78468, 10, -4 }, { 155947, 10, -4 }, { 66154, 10, -4 }, { 100242, 10, -4 }, { 159476, 10, -4 }, { 63065, 10, -4 }, { 16375, 10, -3 }, { 58357, 10, -4 }, { 172907, 10, -4 }, { 49191, 10, -4 }, { 180965, 10, -4 }, { 41146, 10, -4 }, { 183165, 10, -4 }, { 38903, 10, -4 }, { 191223, 10, -4 }, { 30858, 10, -4 }, { 184151, 10, -4 }, { 37896, 10, -4 }, { 200825, 10, -4 }, { 21247, 10, -4 }, { 193658, 10, -4 }, { 2838, 10, -3 }, { 202051, 10, -4 }, { 2, 10, 0 }, { 107925, 10, -4 }, { 115347, 10, -4 }, { 98503, 10, -4 }, { 118006, 10, -4 }, { 129129, 10, -4 }, { 94529, 10, -4 }, { 115301, 10, -4 }, { 108264, 10, -4 }, { 111668, 10, -4 }, { 119594, 10, -4 }, { 115844, 10, -4 }, { 92704, 10, -4 }, { 91988, 10, -4 }, { 100727, 10, -4 }, { 111836, 10, -4 }, { 103855, 10, -4 }, { 107488, 10, -4 }, { 130688, 10, -4 }, { 131532, 10, -4 }, { 122805, 10, -4 }, { 110917, 10, -4 }, { 117822, 10, -4 }, { 90506, 10, -4 }, { 101578, 10, -4 }, { 13755, 10, -3 }, { 85764, 10, -4 }, { 155261, 10, -4 }, { 63083, 10, -4 }, { 157046, 10, -4 }, { 65389, 10, -4 }, { 68172, 10, -4 }, { 78838, 10, -4 }, { 154138, 10, -4 }, { 143461, 10, -4 }, { 161131, 10, -4 }, { 61098, 10, -4 }, { 94042, 10, -4 }, { 105432, 10, -4 }, { 156085, 10, -4 }, { 164666, 10, -4 }, { 162867, 10, -4 }, { 66532, 10, -4 }, { 57925, 10, -4 }, { 59597, 10, -4 }, { 167645, 10, -4 }, { 5449, 10, -3 }, { 180283, 10, -4 }, { 4184, 10, -3 }, { 179114, 10, -4 }, { 42926, 10, -4 }, { 205778, 10, -4 }, { 16302, 10, -4 }, { 194316, 10, -4 }, { 27709, 10, -4 }, { 207738, 10, -4 }, { 14308, 10, -4 } }, y { { -14567, 10, -4 }, { 1948, 10, -4 }, { -36629, 10, -4 }, { 36122, 10, -4 }, { -36348, 10, -4 }, { 36753, 10, -4 }, { -49776, 10, -4 }, { 49232, 10, -4 }, { -22458, 10, -4 }, { 23457, 10, -4 }, { 1274, 10, -3 }, { -12446, 10, -4 }, { 41487, 10, -4 }, { -41567, 10, -4 }, { -36252, 10, -4 }, { 36122, 10, -4 }, { -19326, 10, -4 }, { 20168, 10, -4 }, { 1948, 10, -4 }, { -1412, 10, -4 }, { 25625, 10, -4 }, { -2569, 10, -3 }, { 49521, 10, -4 }, { -49562, 10, -4 }, { 37676, 10, -4 }, { -37684, 10, -4 }, { -39765, 10, -4 }, { 39369, 10, -4 }, { -49604, 10, -4 }, { 49232, 10, -4 }, { -20972, 10, -4 }, { 21608, 10, -4 }, { -52972, 10, -4 }, { -56074, 10, -4 }, { 52739, 10, -4 }, { 5559, 10, -3 }, { -29747, 10, -4 }, { 2998, 10, -3 }, { -39896, 10, -4 }, { 39369, 10, -4 }, { -19326, 10, -4 }, { 11914, 10, -4 }, { 21608, 10, -4 }, { -21693, 10, -4 }, { -7209, 10, -4 }, { 7981, 10, -4 }, { -30328, 10, -4 }, { 2998, 10, -3 }, { -14567, 10, -4 }, { 15451, 10, -4 }, { 11914, 10, -4 }, { -11683, 10, -4 }, { -7209, 10, -4 }, { -12679, 10, -4 }, { 13574, 10, -4 }, { 35564, 10, -4 }, { -35628, 10, -4 }, { 39581, 10, -4 }, { -39625, 10, -4 }, { 33659, 10, -4 }, { -33686, 10, -4 }, { 53538, 10, -4 }, { -5356, 10, -3 }, { 47615, 10, -4 }, { -4762, 10, -3 }, { 63907, 10, -4 }, { -63927, 10, -4 }, { 51652, 10, -4 }, { -51637, 10, -4 }, { 68165, 10, -4 }, { -68165, 10, -4 }, { 61996, 10, -4 }, { -61978, 10, -4 }, { -42854, 10, -4 }, { 42543, 10, -4 }, { -47516, 10, -4 }, { 55348, 10, -4 }, { -26119, 10, -4 }, { 26841, 10, -4 }, { -41648, 10, -4 }, { 41575, 10, -4 }, { -58809, 10, -4 }, { -5506, 10, -3 }, { -47134, 10, -4 }, { -51347, 10, -4 }, { -60086, 10, -4 }, { -60801, 10, -4 }, { 58545, 10, -4 }, { 54913, 10, -4 }, { 46933, 10, -4 }, { 50804, 10, -4 }, { 59531, 10, -4 }, { 60376, 10, -4 }, { -23134, 10, -4 }, { -13462, 10, -4 }, { 15722, 10, -4 }, { 11402, 10, -4 }, { -2519, 10, -3 }, { 26077, 10, -4 }, { 2755, 10, -3 }, { -18952, 10, -4 }, { -544, 10, -3 }, { 6294, 10, -4 }, { -31357, 10, -4 }, { -26119, 10, -4 }, { 31, 10, -1 }, { 25781, 10, -4 }, { 426, 10, -4 }, { 174, 10, -4 }, { -7209, 10, -4 }, { -3818, 10, -4 }, { -17869, 10, -4 }, { -1607, 10, -3 }, { -7488, 10, -4 }, { 18713, 10, -4 }, { 17041, 10, -4 }, { 8434, 10, -4 }, { 21953, 10, -4 }, { -22008, 10, -4 }, { 27497, 10, -4 }, { -27525, 10, -4 }, { 67521, 10, -4 }, { -67552, 10, -4 }, { 47922, 10, -4 }, { -47897, 10, -4 }, { 7433, 10, -3 }, { -74328, 10, -4 }, { 64464, 10, -4 }, { -64435, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 31, 32, 43, 44, 45, 46, 58, 59, 62, 62, 63, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, aid2 { 58, 62, 59, 63, 60, 64, 61, 65, 29, 30, 41, 42, 21, 22, 54, 55, 60, 61, 64, 66, 65, 67, 68, 69, 70, 71, 72, 73, 72, 73 } } } } } }, 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 { 19, 10, 2 } }, { 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 18 }, { 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 8 }, { 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 '00000371F07FFC006000000000000000000000000000000000003C78 81000000000000B1FE00001E04100000000D28E5D606BEC8B2C81408A80135F75C008281243712 3008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000 000040000000000000'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 "N-[11,24-diisopropyl-4,17-dimethyl-3,6,10,13,16,19,23,26-o ctaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18,2 5-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-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 "N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-20-[[oxo(2- quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28,30-dithia-2,5,1 2,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]-2-quinoxalinecarboxamide" }, { 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 "N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,2 4-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5 ,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide" }, { 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 "N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(pr opan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15, 18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-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 "N-[4,17-dimethyl-3,6,10,13,16,19,23,26-octakis(oxidanylide ne)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28,30-d ithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-c arboxamide" }, { 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 "N-[11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-4,17-d imethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28,30-dithia-2,5,12,15,18, 25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-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/C47H56N12O12S2/c1-22(2)36-46(68)70-17-32(54-40(62 )30-15-48-26-11-7-9-13-28(26)52-30)42(64)50-25(6)39(61)57-35-20-73-21-72-19-34 (44(66)58-36)56-38(60)24(5)51-43(65)33(18-71-47(69)37(23(3)4)59-45(35)67)55-41 (63)31-16-49-27-12-8-10-14-29(27)53-31/h7-16,22-25,32-37H,17-21H2,1-6H3,(H,50, 64)(H,51,65)(H,54,62)(H,55,63)(H,56,60)(H,57,61)(H,58,66)(H,59,67)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UPHRNHFWDZRQFQ-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 { 19, 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 "1044.35820762" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C47H56N12O12S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1045.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC2CSCSCC(C(=O)NC(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC =CC=C4N=C3)C(C)C)NC(=O)C(NC(=O)C(COC(=O)C(NC2=O)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C 5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)NC2CSCSCC(C(=O)NC(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC =CC=C4N=C3)C(C)C)NC(=O)C(NC(=O)C(COC(=O)C(NC2=O)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C 5)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 { 388, 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 "1044.35820762" } }, count { heavy-atom 73, atom-chiral 8, atom-chiral-def 0, atom-chiral-undef 8, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }