PC-Compounds ::= { { id { id cid 70789417 }, 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 }, element { s, s, 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, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 27, 28, 28, 30, 30, 30, 31, 32, 32, 33, 33, 34, 35, 35, 36, 36, 37 }, aid2 { 3, 4, 6, 10, 29, 31, 26, 11, 38, 26, 29, 49, 20, 29, 27, 34, 13, 14, 12, 27, 26, 28, 18, 39, 19, 40, 20, 22, 23, 21, 24, 25, 18, 19, 30, 41, 42, 31, 32, 33, 24, 43, 25, 44, 45, 46, 47, 34, 48, 50, 51, 52, 53, 35, 54, 36, 55, 56, 37, 57, 37, 58, 59 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single } }, 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 }, conformers { { x { { 138799, 10, -4 }, { 94453, 10, -4 }, { 133799, 10, -4 }, { 143799, 10, -4 }, { 112819, 10, -4 }, { 130139, 10, -4 }, { 104158, 10, -4 }, { 86363, 10, -4 }, { 138799, 10, -4 }, { 14746, 10, -3 }, { 130139, 10, -4 }, { 121479, 10, -4 }, { 14746, 10, -3 }, { 15612, 10, -3 }, { 69726, 10, -4 }, { 49836, 10, -4 }, { 16478, 10, -3 }, { 15612, 10, -3 }, { 16478, 10, -3 }, { 79671, 10, -4 }, { 3989, 10, -3 }, { 65659, 10, -4 }, { 63848, 10, -4 }, { 55714, 10, -4 }, { 53903, 10, -4 }, { 112819, 10, -4 }, { 138799, 10, -4 }, { 121479, 10, -4 }, { 95498, 10, -4 }, { 17344, 10, -3 }, { 84671, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 130139, 10, -4 }, { 25878, 10, -4 }, { 24067, 10, -4 }, { 2, 10, 0 }, { 12477, 10, -3 }, { 14209, 10, -3 }, { 15612, 10, -3 }, { 15612, 10, -3 }, { 170149, 10, -4 }, { 69303, 10, -4 }, { 6637, 10, -3 }, { 53192, 10, -4 }, { 50259, 10, -4 }, { 144169, 10, -4 }, { 116109, 10, -4 }, { 104158, 10, -4 }, { 17654, 10, -3 }, { 17881, 10, -3 }, { 17034, 10, -3 }, { 8215, 10, -3 }, { 39467, 10, -4 }, { 36534, 10, -4 }, { 130139, 10, -4 }, { 23356, 10, -4 }, { 20423, 10, -4 }, { 13834, 10, -4 } }, y { { 75, 10, -2 }, { 2445, 10, -4 }, { 1616, 10, -3 }, { -116, 10, -3 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -11567, 10, -4 }, { -225, 10, -2 }, { 125, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -5181, 10, -4 }, { -7272, 10, -4 }, { 225, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -4136, 10, -4 }, { -8317, 10, -4 }, { -14317, 10, -4 }, { 2909, 10, -4 }, { -15362, 10, -4 }, { 1864, 10, -4 }, { -75, 10, -2 }, { -125, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 4524, 10, -4 }, { -17452, 10, -4 }, { -227, 10, -4 }, { -275, 10, -2 }, { -18498, 10, -4 }, { -1272, 10, -4 }, { -10408, 10, -4 }, { 56, 10, -2 }, { 256, 10, -2 }, { 13, 10, -2 }, { 337, 10, -2 }, { 94, 10, -2 }, { -19333, 10, -4 }, { 8573, 10, -4 }, { -21026, 10, -4 }, { 688, 10, -3 }, { -94, 10, -2 }, { -256, 10, -2 }, { -187, 10, -2 }, { 22131, 10, -4 }, { 306, 10, -2 }, { 32869, 10, -4 }, { 10188, 10, -4 }, { -22468, 10, -4 }, { 5437, 10, -4 }, { -337, 10, -2 }, { -24162, 10, -4 }, { 3744, 10, -4 }, { -11056, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 15, 15, 16, 16, 17, 17, 20, 21, 21, 22, 23, 28, 32, 33, 35, 36 }, aid2 { 29, 31, 20, 29, 27, 34, 13, 14, 12, 27, 28, 18, 19, 22, 23, 24, 25, 18, 19, 31, 32, 33, 24, 25, 34, 35, 36, 37, 37 } } } } } }, 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 { 844, 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 7 }, { 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 '00000371E07BB0006000000000000000000000000001600000003C60 C100000000000001F400001E04104000000C08C5DE04BFD192C8100AAC0335777470C2F0B9751A 3909D83D3874D88860FAE0DD91942188689102C8C9E71480C00ED000000000000000A000000000 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-[4-(4-phenylphenyl)thiazol-2-yl]-3-(p-tolylsulfonylamino )pyridine-4-carboxamide" }, { 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 "3-[(4-methylphenyl)sulfonylamino]-N-[4-(4-phenylphenyl)-2- thiazolyl]-4-pyridinecarboxamide" }, { 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 "3-[(4-methylphenyl)sulfonylamino]-N-[4-(4-phenylphe nyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide" }, { 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 "3-[(4-methylphenyl)sulfonylamino]-N-[4-(4-phenylphenyl)-1, 3-thiazol-2-yl]pyridine-4-carboxamide" }, { 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 "3-[(4-methylphenyl)sulfonylamino]-N-[4-(4-phenylphenyl)-1, 3-thiazol-2-yl]pyridine-4-carboxamide" }, { 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-[4-(4-phenylphenyl)thiazol-2-yl]-3-(tosylamino)isonicoti namide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H22N4O3S2/c1-19-7-13-23(14-8-19)37(34,35)32-25 -17-29-16-15-24(25)27(33)31-28-30-26(18-36-28)22-11-9-21(10-12-22)20-5-3-2-4-6 -20/h2-18,32H,1H3,(H,30,31,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XWJDOUMQQBXBHA-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 { 58, 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 "526.11333292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H22N4O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.6" }, { 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=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=C C=C(C=C4)C5=CC=CC=C5" }, { 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=C(C=C1)S(=O)(=O)NC2=C(C=CN=C2)C(=O)NC3=NC(=CS3)C4=C C=C(C=C4)C5=CC=CC=C5" }, { 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 { 138, 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 "526.11333292" } }, count { heavy-atom 37, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }