PC-Compounds ::= { { id { id cid 45781651 }, 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 }, element { s, 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, 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, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35 }, aid2 { 18, 26, 15, 16, 22, 32, 23, 33, 34, 12, 16, 44, 15, 18, 45, 18, 21, 29, 34, 54, 12, 13, 14, 36, 15, 37, 38, 39, 40, 41, 42, 43, 17, 19, 20, 23, 46, 22, 47, 24, 26, 25, 25, 27, 28, 48, 49, 30, 50, 31, 51, 30, 31, 52, 53, 55, 56, 57, 58, 59, 60, 35, 61, 62, 63 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 11, bottom 15, below 37, 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 }, conformers { { x { { 72437, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 106221, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 64347, 10, -4 }, { 90398, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 74128, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 78195, 10, -4 }, { 3732, 10, -3 }, { 79128, 10, -4 }, { 72318, 10, -4 }, { 88141, 10, -4 }, { 8633, 10, -3 }, { 76385, 10, -4 }, { 92208, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 100343, 10, -4 }, { 10441, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 5135, 10, -3 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 85294, 10, -4 }, { 66152, 10, -4 }, { 91785, 10, -4 }, { 72741, 10, -4 }, { 98374, 10, -4 }, { 86753, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 110074, 10, -4 }, { 106932, 10, -4 }, { 98746, 10, -4 } }, y { { 4059, 10, -4 }, { -11873, 10, -4 }, { -21873, 10, -4 }, { -56873, 10, -4 }, { -56873, 10, -4 }, { 49648, 10, -4 }, { -21873, 10, -4 }, { 3127, 10, -4 }, { 18072, 10, -4 }, { 56693, 10, -4 }, { -6873, 10, -4 }, { -11873, 10, -4 }, { 3127, 10, -4 }, { -11873, 10, -4 }, { -6873, 10, -4 }, { -26873, 10, -4 }, { -36873, 10, -4 }, { 8127, 10, -4 }, { -41873, 10, -4 }, { -41873, 10, -4 }, { 20151, 10, -4 }, { -51873, 10, -4 }, { -51873, 10, -4 }, { 29286, 10, -4 }, { -56873, 10, -4 }, { 11491, 10, -4 }, { 37376, 10, -4 }, { 30332, 10, -4 }, { 47557, 10, -4 }, { 46512, 10, -4 }, { 39467, 10, -4 }, { -66873, 10, -4 }, { -66873, 10, -4 }, { 57738, 10, -4 }, { 66873, 10, -4 }, { -13073, 10, -4 }, { -14973, 10, -4 }, { 3127, 10, -4 }, { 9327, 10, -4 }, { 3127, 10, -4 }, { -6504, 10, -4 }, { -14973, 10, -4 }, { -17243, 10, -4 }, { -24973, 10, -4 }, { 6227, 10, -4 }, { -38773, 10, -4 }, { -38773, 10, -4 }, { -63073, 10, -4 }, { 10843, 10, -4 }, { 36728, 10, -4 }, { 25316, 10, -4 }, { 51528, 10, -4 }, { 40115, 10, -4 }, { 61709, 10, -4 }, { -66873, 10, -4 }, { -73073, 10, -4 }, { -66873, 10, -4 }, { -66873, 10, -4 }, { -73073, 10, -4 }, { -66873, 10, -4 }, { 64352, 10, -4 }, { 72537, 10, -4 }, { 69395, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 17, 17, 19, 20, 21, 22, 23, 24, 24, 27, 28, 29, 29 }, aid2 { 18, 26, 18, 21, 7, 19, 20, 23, 22, 26, 25, 25, 27, 28, 30, 31, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 719, 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 3 }, { 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 '00000371E07BB8004000000000000000000000000001600000003060 0000000000000001D000001E04100000000D2CC5DE06B3D792C81408AC032572740082F8A9652A 390988B5BE6CD88C67B2E4BDBB9431286DD717C8E9A7BAE89C8E08000108000000001000021000 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 "N-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2 -methyl-propyl]-3,5-dimethoxy-benzamide" }, { 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-[(2S)-1-[[4-(4-acetamidophenyl)-2-thiazolyl]amino]-3-met hyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide" }, { 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-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazo l-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide" }, { 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-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]- 3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide" }, { 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-[(2S)-1-[[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]amino]- 3-methyl-1-oxidanylidene-butan-2-yl]-3,5-dimethoxy-benzamide" }, { 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-[(1S)-1-[[4-(4-acetamidophenyl)thiazol-2-yl]carbamoyl]-2 -methyl-propyl]-3,5-dimethoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H28N4O5S/c1-14(2)22(28-23(31)17-10-19(33-4)12- 20(11-17)34-5)24(32)29-25-27-21(13-35-25)16-6-8-18(9-7-16)26-15(3)30/h6-14,22H ,1-5H3,(H,26,30)(H,28,31)(H,27,29,32)/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QVFOENWDPNPKQD-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "496.17804118" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28N4O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3=CC(= CC(=C3)OC)OC" }, { 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)[C@@H](C(=O)NC1=NC(=CS1)C2=CC=C(C=C2)NC(=O)C)NC(=O)C3 =CC(=CC(=C3)OC)OC" }, { 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 { 147, 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 "496.17804118" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }