PC-Compounds ::= { { id { id cid 6451153 }, 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 }, element { s, s, o, o, o, o, o, o, 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, 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, 1, 1, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 36, 36, 36, 37, 37, 37 }, aid2 { 6, 7, 26, 31, 25, 72, 14, 18, 23, 28, 32, 28, 12, 17, 44, 22, 23, 62, 19, 65, 66, 13, 14, 38, 15, 16, 39, 40, 41, 20, 42, 43, 45, 46, 47, 19, 48, 49, 21, 23, 50, 25, 51, 52, 53, 54, 27, 55, 56, 24, 28, 57, 26, 58, 59, 60, 61, 63, 64, 29, 30, 33, 67, 34, 68, 69, 70, 71, 36, 37, 73, 35, 74, 35, 75, 76, 77, 78, 79, 80, 81, 82 }, order { double, double, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 13, bottom 14, below 38, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 12, top 16, bottom 15, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 21, bottom 23, below 50, parity any, type tetrahedral }, tetrahedral { center 19, above 11, top 25, bottom 17, below 51, parity counterclockwise, type tetrahedral }, tetrahedral { center 22, above 10, top 24, bottom 28, below 57, 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, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82 }, conformers { { x { { 2866, 10, -3 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 71962, 10, -4 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 3732, 10, -3 }, { 94651, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 5135, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 103312, 10, -4 }, { 97942, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 97942, 10, -4 }, { 57932, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 } }, y { { 35, 10, -1 }, { 5, 10, -1 }, { -15, 10, -1 }, { 5, 10, -1 }, { 3, 10, 0 }, { 4366, 10, -3 }, { 2634, 10, -3 }, { 15, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -4, 10, 0 }, { -15, 10, -1 }, { 15, 10, -1 }, { 0, 10, 0 }, { 2, 10, 0 }, { 0, 10, 0 }, { 3, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -45, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { -181, 10, -2 }, { -219, 10, -2 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { -38, 10, -2 }, { -24631, 10, -4 }, { -331, 10, -2 }, { -35369, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { -162, 10, -2 }, { -69, 10, -2 }, { -4, 10, 0 }, { -462, 10, -2 }, { -4, 10, 0 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { 119, 10, -2 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { 19, 10, -2 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { -119, 10, -2 }, { -212, 10, -2 }, { -269, 10, -2 }, { -269, 10, -2 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { 112, 10, -2 }, { 381, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { -512, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 } }, style { annotation { wedge-up, wedge-down, wavy, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 18, 19, 22, 27, 27, 29, 30, 33, 34 }, aid2 { 9, 16, 21, 11, 10, 29, 30, 33, 34, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 769, 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 "2021.10.14" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 19 }, { 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 "2021.10.14" }, value binary '00000371F07B38006000000000000000000000000000000000003000 00000000000000010000001E04100000000D3CE5D806B20882C0040E880221D218724200002000 10088881C800880A6032A0913497200024D60198880798C8A08E00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "isopropyl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanyl-propyl]amino]-3-methyl-pentox y]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercaptopropyl]amin o]-3-methylpentoxy]-1-oxo-3-phenylpropyl]amino]-4-methylsulfonylbutanoic acid propan-2-yl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "propan-2-yl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpr opyl]amino]-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "propan-2-yl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentoxy] -3-phenylpropanoyl]amino]-4-methylsulfonylbutanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "propan-2-yl (2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-azanyl-3-sulfanyl-propyl]amino]-3-methyl-pento xy]-3-phenyl-propanoyl]amino]-4-methylsulfonyl-butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(2S)-2-[[2-[(2S,3S)-2-[[(2R)-2-amino-3-mercapto-propyl]ami no]-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-mesyl-butyric acid isopropyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34 -24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18 -19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21+,22-,23+,24?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PGOKBMWPBDRDGN-SIPQYZPLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.27497851" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H45N3O6S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C) NCC(CS)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(=O)(=O) C)C(=O)OC(C)C)NC[C@H](CS)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "559.27497851" } }, count { heavy-atom 37, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }