PC-Compounds ::= { { id { id cid 59956188 }, 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 }, element { s, s, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 25, 27, 27, 27, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 48, 48, 48, 49, 49, 49 }, aid2 { 2, 41, 43, 23, 26, 28, 29, 47, 14, 23, 58, 19, 28, 65, 16, 37, 69, 26, 32, 80, 29, 34, 81, 21, 47, 88, 15, 26, 50, 22, 27, 51, 17, 23, 52, 24, 30, 53, 19, 25, 31, 54, 29, 55, 21, 33, 35, 56, 28, 57, 36, 59, 60, 38, 61, 62, 39, 63, 64, 66, 67, 68, 70, 71, 72, 73, 74, 75, 40, 41, 76, 44, 77, 78, 42, 43, 79, 82, 83, 84, 85, 86, 87, 45, 89, 90, 91, 92, 93, 94, 95, 96, 46, 97, 98, 99, 100, 48, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 49, 114, 115, 116, 117, 118, 119 }, order { single, single, single, 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, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 8, top 15, bottom 26, below 50, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 22, bottom 27, below 51, parity any, type tetrahedral }, tetrahedral { center 16, above 10, top 17, bottom 23, below 52, parity any, type tetrahedral }, tetrahedral { center 17, above 16, top 24, bottom 30, below 53, parity any, type tetrahedral }, tetrahedral { center 18, above 19, top 25, bottom 31, below 54, parity any, type tetrahedral }, tetrahedral { center 19, above 9, top 18, bottom 29, below 55, parity any, type tetrahedral }, tetrahedral { center 20, above 21, top 33, bottom 35, below 56, parity any, type tetrahedral }, tetrahedral { center 21, above 13, top 20, bottom 28, below 57, parity any, type tetrahedral }, tetrahedral { center 32, above 11, top 40, bottom 41, below 76, parity any, type tetrahedral }, tetrahedral { center 34, above 12, top 42, bottom 43, below 79, 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 }, conformers { { x { { 123923, 10, -4 }, { 115263, 10, -4 }, { 184545, 10, -4 }, { 158564, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 175885, 10, -4 }, { 63301, 10, -4 }, { 201865, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 167224, 10, -4 }, { 167224, 10, -4 }, { 193205, 10, -4 }, { 193205, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 184545, 10, -4 }, { 201865, 10, -4 }, { 63301, 10, -4 }, { 158564, 10, -4 }, { 158564, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 184545, 10, -4 }, { 80622, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 175885, 10, -4 }, { 210526, 10, -4 }, { 201865, 10, -4 }, { 63301, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 219186, 10, -4 }, { 149904, 10, -4 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 167224, 10, -4 }, { 161855, 10, -4 }, { 198574, 10, -4 }, { 187836, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 175885, 10, -4 }, { 178005, 10, -4 }, { 18199, 10, -3 }, { 207971, 10, -4 }, { 203986, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 63301, 10, -4 }, { 161664, 10, -4 }, { 153195, 10, -4 }, { 155464, 10, -4 }, { 201865, 10, -4 }, { 181445, 10, -4 }, { 179175, 10, -4 }, { 187645, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 141244, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 92573, 10, -4 }, { 149904, 10, -4 }, { 89282, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 182085, 10, -4 }, { 175885, 10, -4 }, { 169685, 10, -4 }, { 3732, 10, -3 }, { 20654, 10, -3 }, { 214511, 10, -4 }, { 195665, 10, -4 }, { 201865, 10, -4 }, { 208065, 10, -4 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 135138, 10, -4 }, { 139123, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 95822, 10, -4 }, { 91836, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 222286, 10, -4 }, { 224555, 10, -4 }, { 216086, 10, -4 }, { 146804, 10, -4 }, { 155273, 10, -4 }, { 153004, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -37, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -56, 10, -2 }, { 187, 10, -2 }, { -37, 10, -2 }, { -87, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 87, 10, -2 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { 87, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { 37, 10, -2 }, { 18577, 10, -4 }, { 11674, 10, -4 }, { 56, 10, -2 }, { 87, 10, -2 }, { -87, 10, -2 }, { 12131, 10, -4 }, { 206, 10, -2 }, { 22869, 10, -4 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { -87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -275, 10, -2 }, { -337, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { -337, 10, -2 }, { -275, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 275, 10, -2 }, { 337, 10, -2 }, { 275, 10, -2 }, { -2869, 10, -4 }, { 56, 10, -2 }, { 7869, 10, -4 }, { -22869, 10, -4 }, { -206, 10, -2 }, { -12131, 10, -4 }, { 12131, 10, -4 }, { 206, 10, -2 }, { 22869, 10, -4 }, { 2869, 10, -4 }, { -56, 10, -2 }, { -7869, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 14, 15, 16, 17, 18, 19, 20, 21, 32, 34 }, aid2 { 26, 27, 23, 30, 31, 29, 35, 28, 40, 42 } } } } } }, 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 { 101, 10, 1 } }, { 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 6 }, { 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 26 }, { 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 '00000371F07FB8006000000000000000000000000000000000000000 00000000000000000000001E04100000000D28C5C004820002C000000800011010000000000000 000000818800000040120080201400000016008000001800000A00000000000000000000000000 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 "N-[1-[1-[[2-[[2-[(2-acetamido-3-methyl-pentanoyl)amino]-3- methyl-pentanoyl]amino]butyldisulfanyl]methyl]propylcarbamoyl]-2-methyl-butyl] -2-(ethylamino)-3-methyl-pentanamide" }, { 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-[1-[1-[2-[[2-[(2-acetamido-3-methyl-1-oxopentyl)amino]-3 -methyl-1-oxopentyl]amino]butyldisulfanyl]butan-2-ylamino]-3-methyl-1-oxopenta n-2-yl]-2-(ethylamino)-3-methylpentanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[1-[2-[[2-[(2-acetamido-3-methylpentanoyl)amin o]-3-methylpentanoyl]amino]butyldisulfanyl]butan-2-ylamino]-3-methyl-1-oxopent an-2-yl]-2-(ethylamino)-3-methylpentanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[1-[2-[[2-[(2-acetamido-3-methylpentanoyl)amino]-3-me thylpentanoyl]amino]butyldisulfanyl]butan-2-ylamino]-3-methyl-1-oxopentan-2-yl ]-2-(ethylamino)-3-methylpentanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[1-[2-[[2-[(2-acetamido-3-methyl-pentanoyl)amino]-3-m ethyl-pentanoyl]amino]butyldisulfanyl]butan-2-ylamino]-3-methyl-1-oxidanyliden e-pentan-2-yl]-2-(ethylamino)-3-methyl-pentanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-[1-[[2-[[2-[(2-acetamido-3-methyl-pentanoyl)amino]-3- methyl-pentanoyl]amino]butyldisulfanyl]methyl]propylcarbamoyl]-2-methyl-butyl] -2-(ethylamino)-3-methyl-valeramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C36H70N6O5S2/c1-13-22(8)29(37-19-7)33(44)41-31(24 (10)15-3)34(45)39-27(17-5)20-48-49-21-28(18-6)40-35(46)32(25(11)16-4)42-36(47) 30(23(9)14-2)38-26(12)43/h22-25,27-32,37H,13-21H2,1-12H3,(H,38,43)(H,39,45)(H, 40,46)(H,41,44)(H,42,47)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NSKKLTAGOWIRJZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 64, 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 "730.48491170" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C36H70N6O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "731.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC)CSSCC(CC)NC(=O)C(C(C)CC) NC(=O)C(C(C)CC)NC(=O)C)NCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC)CSSCC(CC)NC(=O)C(C(C)CC) NC(=O)C(C(C)CC)NC(=O)C)NCC" }, { 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 { 208, 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 "730.48491170" } }, count { heavy-atom 49, atom-chiral 10, atom-chiral-def 0, atom-chiral-undef 10, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }