PC-Compounds ::= { { id { id cid 46780309 }, 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 }, element { s, o, o, o, o, o, o, 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, 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, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32 }, aid2 { 5, 6, 20, 24, 12, 14, 23, 27, 19, 23, 11, 48, 49, 16, 19, 52, 11, 13, 15, 33, 12, 34, 35, 36, 21, 37, 38, 18, 19, 39, 40, 41, 42, 17, 23, 43, 20, 44, 45, 22, 46, 47, 50, 51, 53, 54, 55, 25, 26, 56, 57, 58, 28, 59, 29, 60, 30, 31, 61, 32, 62, 32, 63, 64, 65, 66, 67, 68, 69, 70 }, order { double, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 11, top 15, bottom 13, below 33, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 8, top 10, bottom 12, below 34, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 18, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 16, above 9, top 17, bottom 23, below 43, 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 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 66592, 10, -4 }, { 68671, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 3732, 10, -3 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 5135, 10, -3 }, { 92382, 10, -4 }, { 94651, 10, -4 }, { 86182, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 57932, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 2866, 10, -3 } }, y { { 35, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { 5, 10, -1 }, { 4366, 10, -3 }, { 2634, 10, -3 }, { 15, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { -15, 10, -1 }, { -1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { 3, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { -3, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { -45, 10, -1 }, { -69, 10, -2 }, { -181, 10, -2 }, { -5251, 10, -4 }, { -5251, 10, -4 }, { -1975, 10, -3 }, { -1975, 10, -3 }, { -162, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 0, 10, 0 }, { 119, 10, -2 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -281, 10, -2 }, { -281, 10, -2 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 19, 10, -2 }, { -15369, 10, -4 }, { -69, 10, -2 }, { -4631, 10, -4 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { -269, 10, -2 }, { -269, 10, -2 }, { 381, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { -512, 10, -2 } }, style { annotation { wedge-up, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 14, 16, 22, 22, 25, 26, 28, 29 }, aid2 { 15, 8, 18, 17, 25, 26, 28, 29, 32, 32 } } } } } }, 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 { 671, 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 "2021.05.07" }, value ival 7 }, { 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 2 }, { 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 '00000371F07B38004000000000000000000000000000000000003000 00000000000000010000001E04100000000D3CE5D806B20882C0040A880221D218724200002000 10088881C800880A2032A0913487200024D60198880798C8A08E00000000000000000000000000 000000000000000000'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 "isopropyl 2-[[2-[(3S)-2-amino-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulfo nyl-butanoate" }, { 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 "2-[[2-[(3S)-2-amino-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 "2021.05.07" }, value sval "propan-2-yl 2-[[2-[(3S)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methyl sulfonylbutanoate" }, { 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 "propan-2-yl 2-[[2-[(3S)-2-amino-3-methylpentoxy]-3-phenylpropanoyl]amino]-4-methylsulfony lbutanoate" }, { 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 "propan-2-yl 2-[[2-[(3S)-2-azanyl-3-methyl-pentoxy]-3-phenyl-propanoyl]amino]-4-methylsulf onyl-butanoate" }, { 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 "2-[[2-[(3S)-2-amino-3-methyl-pentoxy]-3-phenyl-propanoyl]a mino]-4-mesyl-butyric acid isopropyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H38N2O6S/c1-6-17(4)19(24)15-30-21(14-18-10-8-7 -9-11-18)22(26)25-20(12-13-32(5,28)29)23(27)31-16(2)3/h7-11,16-17,19-21H,6,12- 15,24H2,1-5H3,(H,25,26)/t17-,19?,20?,21?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MQEDDQFPLNXNGS-IIDKWZDJSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 27, 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 "470.24505811" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H38N2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "470.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC(C)C)N" }, { 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@H](C)C(COC(CC1=CC=CC=C1)C(=O)NC(CCS(=O)(=O)C)C(=O)OC( C)C)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 133, 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 "470.24505811" } }, count { heavy-atom 32, atom-chiral 4, atom-chiral-def 1, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }