PC-Compounds ::= { { id { id cid 59721372 }, 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 }, element { s, s, 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, 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, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 27, 27, 27, 28, 29, 29, 29, 29, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 36, 37 }, aid2 { 30, 31, 35, 37, 19, 24, 26, 34, 26, 13, 19, 46, 15, 24, 50, 18, 26, 60, 24, 25, 27, 28, 30, 36, 37, 14, 20, 38, 16, 39, 40, 17, 19, 41, 18, 42, 43, 21, 22, 44, 23, 45, 47, 48, 49, 51, 52, 53, 54, 55, 56, 57, 58, 59, 28, 61, 62, 63, 64, 65, 31, 30, 32, 33, 66, 67, 68, 69, 70, 71, 72, 73, 35, 74, 75, 36, 76, 77 }, order { single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 7, top 20, bottom 14, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 17, bottom 19, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 9, top 23, bottom 16, below 45, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 183408, 10, -4 }, { 25, 10, -1 }, { 121571, 10, -4 }, { 141786, 10, -4 }, { 51724, 10, -4 }, { 57076, 10, -4 }, { 109981, 10, -4 }, { 136434, 10, -4 }, { 68666, 10, -4 }, { 153376, 10, -4 }, { 178408, 10, -4 }, { 26691, 10, -4 }, { 10255, 10, -3 }, { 93039, 10, -4 }, { 126923, 10, -4 }, { 85608, 10, -4 }, { 124844, 10, -4 }, { 76097, 10, -4 }, { 119492, 10, -4 }, { 104629, 10, -4 }, { 115333, 10, -4 }, { 132275, 10, -4 }, { 74018, 10, -4 }, { 143865, 10, -4 }, { 160807, 10, -4 }, { 59155, 10, -4 }, { 155455, 10, -4 }, { 170318, 10, -4 }, { 196008, 10, -4 }, { 186498, 10, -4 }, { 173408, 10, -4 }, { 20344, 10, -3 }, { 198088, 10, -4 }, { 42213, 10, -4 }, { 34782, 10, -4 }, { 35827, 10, -4 }, { 2, 10, 0 }, { 108446, 10, -4 }, { 88153, 10, -4 }, { 9595, 10, -3 }, { 128212, 10, -4 }, { 90493, 10, -4 }, { 82697, 10, -4 }, { 123555, 10, -4 }, { 702, 10, -2 }, { 108692, 10, -4 }, { 110693, 10, -4 }, { 105918, 10, -4 }, { 98564, 10, -4 }, { 137723, 10, -4 }, { 113417, 10, -4 }, { 109437, 10, -4 }, { 117249, 10, -4 }, { 128127, 10, -4 }, { 136883, 10, -4 }, { 136424, 10, -4 }, { 67953, 10, -4 }, { 72729, 10, -4 }, { 80082, 10, -4 }, { 69955, 10, -4 }, { 155921, 10, -4 }, { 163718, 10, -4 }, { 161519, 10, -4 }, { 156744, 10, -4 }, { 14939, 10, -3 }, { 201905, 10, -4 }, { 169763, 10, -4 }, { 207589, 10, -4 }, { 208047, 10, -4 }, { 199291, 10, -4 }, { 192023, 10, -4 }, { 199377, 10, -4 }, { 204152, 10, -4 }, { 37327, 10, -4 }, { 45124, 10, -4 }, { 41196, 10, -4 }, { 13834, 10, -4 } }, y { { -5464, 10, -4 }, { 11755, 10, -4 }, { 561, 10, -3 }, { -24246, 10, -4 }, { 10233, 10, -4 }, { -624, 10, -3 }, { -7262, 10, -4 }, { -7773, 10, -4 }, { 6632, 10, -4 }, { -11374, 10, -4 }, { -20853, 10, -4 }, { 27847, 10, -4 }, { -57, 10, -3 }, { -3661, 10, -4 }, { -10863, 10, -4 }, { 3031, 10, -4 }, { -20644, 10, -4 }, { -6, 10, -3 }, { -4172, 10, -4 }, { 9211, 10, -4 }, { -23735, 10, -4 }, { -27336, 10, -4 }, { -9841, 10, -4 }, { -14464, 10, -4 }, { -18065, 10, -4 }, { 3542, 10, -4 }, { -1592, 10, -4 }, { -14975, 10, -4 }, { -18065, 10, -4 }, { -14975, 10, -4 }, { -5464, 10, -4 }, { -11374, 10, -4 }, { -27847, 10, -4 }, { 7143, 10, -4 }, { 13834, 10, -4 }, { 23779, 10, -4 }, { 20415, 10, -4 }, { 1345, 10, -4 }, { -7478, 10, -4 }, { -9135, 10, -4 }, { -4798, 10, -4 }, { 6848, 10, -4 }, { 8505, 10, -4 }, { -26709, 10, -4 }, { -1975, 10, -4 }, { -13326, 10, -4 }, { 7922, 10, -4 }, { 15276, 10, -4 }, { 105, 10, -2 }, { -1708, 10, -4 }, { -17838, 10, -4 }, { -2565, 10, -3 }, { -29631, 10, -4 }, { -31943, 10, -4 }, { -31484, 10, -4 }, { -22728, 10, -4 }, { -8552, 10, -4 }, { -15905, 10, -4 }, { -1113, 10, -3 }, { 12696, 10, -4 }, { -21882, 10, -4 }, { -2354, 10, -3 }, { -2881, 10, -4 }, { 4472, 10, -4 }, { -303, 10, -4 }, { -19981, 10, -4 }, { -449, 10, -4 }, { -15981, 10, -4 }, { -7225, 10, -4 }, { -6766, 10, -4 }, { -29136, 10, -4 }, { -33911, 10, -4 }, { -26558, 10, -4 }, { 3326, 10, -4 }, { 1668, 10, -4 }, { 26879, 10, -4 }, { 21063, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-down, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 11, 11, 12, 12, 13, 15, 18, 28, 35 }, aid2 { 30, 31, 35, 37, 28, 30, 36, 37, 7, 8, 9, 31, 36 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 744, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07BB800600000000000000000000000000162C000000000 0000000000000001E000001E04100000000D28E5D606AF8913C81408AC0115775C0080F0A0510A 3840509DB86C0180441260A1281C00080A1602E020011000000800000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "thiazol-5-ylmethyl N-[(1S,4S)-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amin o]-3-methyl-butanoyl]amino]-1-methyl-pentyl]carbamate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[[methyl-[(2-propan-2-yl-4 -thiazolyl)methyl]amino]-oxomethyl]amino]-1-oxobutyl]amino]hexan-2-yl]carbamic acid 5-thiazolylmethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propa n-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carba mate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)meth yl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-thiazol-5-ylmethyl N-[(2S,5S)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)meth yl]carbamoyl]amino]butanoyl]amino]hexan-2-yl]carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(1S,4S)-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-me thyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-1-methyl-pentyl]carbamic acid thiazol-5-ylmethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H40N6O4S2/c1-15(2)21(30-24(33)31(7)11-19-13-36 -23(29-19)16(3)4)22(32)27-17(5)8-9-18(6)28-25(34)35-12-20-10-26-14-37-20/h10,1 3-18,21H,8-9,11-12H2,1-7H3,(H,27,32)(H,28,34)(H,30,33)/t17-,18-,21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TYLOVNGZCFIJOG-WFXMLNOXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "552.25524613" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H40N6O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "552.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=NC(=CS1)CN(C)C(=O)NC(C(C)C)C(=O)NC(C)CCC(C)NC(=O)O CC2=CN=CS2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](CC[C@H](C)NC(=O)OCC1=CN=CS1)NC(=O)[C@H](C(C)C)NC(= O)N(C)CC2=CSC(=N2)C(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 182, 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 "552.25524613" } }, 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 } } }