PC-Compounds ::= { { id { id cid 5076668 }, 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 }, element { s, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 11, 17, 18, 44, 18, 19, 17, 19, 43, 7, 8, 9, 27, 13, 14, 15, 10, 28, 29, 11, 30, 31, 12, 32, 33, 12, 16, 34, 35, 36, 37, 38, 39, 40, 41, 42, 17, 18, 20, 21, 22, 23, 45, 24, 46, 25, 26, 25, 47, 48, 49, 50, 51 }, order { 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 27, 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 }, conformers { { x { { 64103, 10, -4 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 79939, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 6721, 10, -3 }, { 84939, 10, -4 }, { 94939, 10, -4 }, { 99939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 114939, 10, -4 }, { 114939, 10, -4 }, { 31951, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 83039, 10, -4 }, { 62458, 10, -4 }, { 96839, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 121139, 10, -4 }, { 10957, 10, -3 }, { 118039, 10, -4 }, { 120309, 10, -4 } }, y { { -10501, 10, -4 }, { 22542, 10, -4 }, { 17161, 10, -4 }, { -19774, 10, -4 }, { -2454, 10, -4 }, { -7454, 10, -4 }, { -12454, 10, -4 }, { 2546, 10, -4 }, { -12454, 10, -4 }, { 7546, 10, -4 }, { -7454, 10, -4 }, { 2546, 10, -4 }, { -17454, 10, -4 }, { -3794, 10, -4 }, { -21114, 10, -4 }, { 5593, 10, -4 }, { -2454, 10, -4 }, { 15098, 10, -4 }, { -11114, 10, -4 }, { -11114, 10, -4 }, { -19774, 10, -4 }, { -2454, 10, -4 }, { -19774, 10, -4 }, { -2454, 10, -4 }, { -11114, 10, -4 }, { -28435, 10, -4 }, { -4354, 10, -4 }, { 8372, 10, -4 }, { 1469, 10, -4 }, { -17204, 10, -4 }, { -17204, 10, -4 }, { 12296, 10, -4 }, { 12296, 10, -4 }, { -12085, 10, -4 }, { -20554, 10, -4 }, { -22823, 10, -4 }, { -694, 10, -4 }, { 1576, 10, -4 }, { -6894, 10, -4 }, { -24214, 10, -4 }, { -26484, 10, -4 }, { -18014, 10, -4 }, { 2915, 10, -4 }, { 28435, 10, -4 }, { -25144, 10, -4 }, { 2915, 10, -4 }, { 2915, 10, -4 }, { -11114, 10, -4 }, { -31535, 10, -4 }, { -33804, 10, -4 }, { -25335, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 11, 12, 16, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 17, 7, 12, 16, 17, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 544, 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 4 }, { 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 4 }, { 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 '00000371E07A30004000000000000000000000000001200000003060 0000000000004801C000001E04100800000F0081D800328982C002088C0221D258008300806508 19088811004CC808263AE0959184718866C401E8D9C798C8E08F80000200000000008000050000 080000000000000000'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 "6-tert-butyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro benzothiophene-3-carboxylic acid" }, { 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 "6-tert-butyl-2-[[(3-methylphenyl)-oxomethyl]amino]-4,5,6,7 -tetrahydro-1-benzothiophene-3-carboxylic acid" }, { 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 "6-tert-butyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tet rahydro-1-benzothiophene-3-carboxylic acid" }, { 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 "6-tert-butyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro -1-benzothiophene-3-carboxylic acid" }, { 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 "6-tert-butyl-2-[(3-methylphenyl)carbonylamino]-4,5,6,7-tet rahydro-1-benzothiophene-3-carboxylic acid" }, { 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 "6-tert-butyl-2-(m-toluoylamino)-4,5,6,7-tetrahydrobenzothi ophene-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25NO3S/c1-12-6-5-7-13(10-12)18(23)22-19-17(20 (24)25)15-9-8-14(21(2,3)4)11-16(15)26-19/h5-7,10,14H,8-9,11H2,1-4H3,(H,22,23)( H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PCNSCBPCKJXMFZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 61, 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 "371.15551483" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "371.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=CC=C1)C(=O)NC2=C(C3=C(S2)CC(CC3)C(C)(C)C)C(=O)O" }, { 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 { 946, 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 "371.15551483" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }