PC-Compounds ::= { { id { id cid 44483406 }, 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 { cl, s, o, o, o, o, o, o, 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, 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, 2, 2, 2, 2, 3, 3, 4, 5, 5, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 32, 33, 33, 35, 35, 36, 37, 37, 38, 38, 39, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45 }, aid2 { 40, 6, 7, 10, 28, 14, 20, 19, 22, 67, 34, 15, 17, 19, 16, 24, 27, 34, 68, 36, 39, 43, 14, 15, 18, 46, 16, 47, 48, 49, 50, 51, 22, 23, 52, 53, 54, 55, 21, 21, 26, 25, 56, 57, 58, 59, 60, 61, 62, 63, 27, 64, 29, 65, 29, 30, 31, 66, 37, 69, 38, 70, 33, 34, 71, 72, 35, 39, 36, 41, 42, 40, 74, 40, 75, 73, 44, 76, 45, 77, 78, 79, 80, 45, 81, 82 }, order { single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 14, top 15, bottom 18, below 46, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 16, bottom 13, below 47, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 9, top 22, bottom 23, below 52, 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 { { 2, 10, 0 }, { 48284, 10, -4 }, { 68259, 10, -4 }, { 97634, 10, -4 }, { 11939, 10, -3 }, { 41213, 10, -4 }, { 55355, 10, -4 }, { 58808, 10, -4 }, { 9439, 10, -3 }, { 55355, 10, -4 }, { 75972, 10, -4 }, { 46335, 10, -4 }, { 81324, 10, -4 }, { 72086, 10, -4 }, { 90563, 10, -4 }, { 65015, 10, -4 }, { 10439, 10, -3 }, { 81324, 10, -4 }, { 90563, 10, -4 }, { 72086, 10, -4 }, { 81324, 10, -4 }, { 10939, 10, -3 }, { 10939, 10, -3 }, { 52767, 10, -4 }, { 82843, 10, -4 }, { 63725, 10, -4 }, { 74628, 10, -4 }, { 41213, 10, -4 }, { 65005, 10, -4 }, { 31554, 10, -4 }, { 43801, 10, -4 }, { 69405, 10, -4 }, { 61495, 10, -4 }, { 68062, 10, -4 }, { 61802, 10, -4 }, { 52383, 10, -4 }, { 24483, 10, -4 }, { 3673, 10, -3 }, { 51956, 10, -4 }, { 27071, 10, -4 }, { 6942, 10, -3 }, { 50582, 10, -4 }, { 36339, 10, -4 }, { 67619, 10, -4 }, { 582, 10, -2 }, { 8648, 10, -3 }, { 66005, 10, -4 }, { 9671, 10, -3 }, { 91372, 10, -4 }, { 70093, 10, -4 }, { 62394, 10, -4 }, { 10129, 10, -3 }, { 87524, 10, -4 }, { 81324, 10, -4 }, { 75124, 10, -4 }, { 110467, 10, -4 }, { 103564, 10, -4 }, { 104021, 10, -4 }, { 11249, 10, -3 }, { 114759, 10, -4 }, { 46778, 10, -4 }, { 51162, 10, -4 }, { 58756, 10, -4 }, { 88598, 10, -4 }, { 58025, 10, -4 }, { 60072, 10, -4 }, { 12249, 10, -3 }, { 81709, 10, -4 }, { 29949, 10, -4 }, { 4979, 10, -3 }, { 72289, 10, -4 }, { 75311, 10, -4 }, { 49874, 10, -4 }, { 18494, 10, -4 }, { 38335, 10, -4 }, { 7526, 10, -3 }, { 44742, 10, -4 }, { 36174, 10, -4 }, { 30141, 10, -4 }, { 36504, 10, -4 }, { 72342, 10, -4 }, { 57083, 10, -4 } }, y { { 70258, 10, -4 }, { 41974, 10, -4 }, { 21181, 10, -4 }, { 4871, 10, -4 }, { 29841, 10, -4 }, { 34903, 10, -4 }, { 49045, 10, -4 }, { -2083, 10, -3 }, { 21181, 10, -4 }, { 34903, 10, -4 }, { -18504, 10, -4 }, { -46054, 10, -4 }, { 34247, 10, -4 }, { 3042, 10, -3 }, { 3042, 10, -3 }, { 37491, 10, -4 }, { 21181, 10, -4 }, { 44247, 10, -4 }, { 11942, 10, -4 }, { 11942, 10, -4 }, { 8115, 10, -4 }, { 29841, 10, -4 }, { 12521, 10, -4 }, { 25243, 10, -4 }, { -219, 10, -3 }, { 5729, 10, -4 }, { -8594, 10, -4 }, { 49045, 10, -4 }, { -4608, 10, -4 }, { 46457, 10, -4 }, { 58704, 10, -4 }, { -34531, 10, -4 }, { -40649, 10, -4 }, { -24622, 10, -4 }, { -50585, 10, -4 }, { -53943, 10, -4 }, { 53528, 10, -4 }, { 65775, 10, -4 }, { -37854, 10, -4 }, { 63187, 10, -4 }, { -57063, 10, -4 }, { -6378, 10, -3 }, { -4632, 10, -3 }, { -669, 10, -2 }, { -70258, 10, -4 }, { 37691, 10, -4 }, { 2921, 10, -3 }, { 31229, 10, -4 }, { 36567, 10, -4 }, { 41047, 10, -4 }, { 4311, 10, -3 }, { 15812, 10, -4 }, { 44247, 10, -4 }, { 50447, 10, -4 }, { 44247, 10, -4 }, { 35947, 10, -4 }, { 31962, 10, -4 }, { 9421, 10, -4 }, { 7151, 10, -4 }, { 15621, 10, -4 }, { 26848, 10, -4 }, { 19255, 10, -4 }, { 23639, 10, -4 }, { -4496, 10, -4 }, { 8168, 10, -4 }, { -8363, 10, -4 }, { 35211, 10, -4 }, { -20854, 10, -4 }, { 40468, 10, -4 }, { 60309, 10, -4 }, { -40019, 10, -4 }, { -32644, 10, -4 }, { -32014, 10, -4 }, { 51923, 10, -4 }, { 71764, 10, -4 }, { -54982, 10, -4 }, { -65862, 10, -4 }, { -40122, 10, -4 }, { -46484, 10, -4 }, { -52517, 10, -4 }, { -70916, 10, -4 }, { -76357, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 17, 20, 20, 21, 25, 26, 27, 28, 28, 30, 31, 33, 33, 35, 35, 36, 37, 38, 41, 42, 44 }, aid2 { 36, 39, 18, 16, 23, 21, 26, 25, 27, 29, 29, 30, 31, 37, 38, 35, 39, 36, 41, 42, 40, 40, 44, 45, 45 } } } } } }, 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 { 113, 10, 1 } }, { 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 9 }, { 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 '00000371F07FB8004400000000000000000000000001600000003060 C000000016005801F400001E06104800000D3EE1DE263EC7F3CC1602A80335775470C288303527 2008D8393E6ED80E36F6C5B79B877968E6F611D8E987BCC9E09E80420040000A00000084008000 140000000000000000'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-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxa zocin-8-yl]-2-(1-methylindol-3-yl)acetamide" }, { 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-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl ]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin -8-yl]-2-(1-methyl-3-indolyl)acetamide" }, { 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-[(2R,3R)-2-[[(4-chlorophenyl)sulfon yl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4 -dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide" }, { 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-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl ]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin -8-yl]-2-(1-methylindol-3-yl)acetamide" }, { 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-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy l]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5- benzoxazocin-8-yl]-2-(1-methylindol-3-yl)ethanamide" }, { 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-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methy l]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzox azocin-8-yl]-2-(1-methylindol-3-yl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C33H37ClN4O6S/c1-21-17-38(22(2)20-39)33(41)28-16- 25(35-32(40)15-23-18-36(3)29-8-6-5-7-27(23)29)11-14-30(28)44-31(21)19-37(4)45( 42,43)26-12-9-24(34)10-13-26/h5-14,16,18,21-22,31,39H,15,17,19-20H2,1-4H3,(H,3 5,40)/t21-,22-,31+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DODOMVFYZBDRPB-ZGPNTQEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 41, 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 "652.2122338" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H37ClN4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "653.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C)OC1CN (C)S(=O)(=O)C5=CC=C(C=C5)Cl)C(C)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CC3=CN(C4=CC=CC=C43)C) O[C@H]1CN(C)S(=O)(=O)C5=CC=C(C=C5)Cl)[C@H](C)CO" }, { 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 { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "652.2122338" } }, count { heavy-atom 45, 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 } } }