PC-Compound ::= { id { id cid 53393838 }, 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 }, element { s, o, o, o, 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, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 18, 19, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 20, 21, 14, 23, 24, 26, 9, 11, 14, 18, 21, 21, 26, 44, 9, 10, 31, 32, 33, 34, 11, 12, 13, 15, 35, 16, 36, 17, 16, 18, 37, 19, 38, 39, 20, 40, 41, 42, 43, 24, 25, 27, 25, 26, 28, 45, 29, 46, 30, 47, 30, 48, 49 }, order { single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 5196, 10, -3 }, { 99658, 10, -4 }, { 43858, 10, -4 }, { 3707, 10, -3 }, { 10323, 10, -3 }, { 66742, 10, -4 }, { 52893, 10, -4 }, { 10323, 10, -3 }, { 109066, 10, -4 }, { 93768, 10, -4 }, { 93768, 10, -4 }, { 85108, 10, -4 }, { 85108, 10, -4 }, { 106337, 10, -4 }, { 76447, 10, -4 }, { 76447, 10, -4 }, { 116122, 10, -4 }, { 67787, 10, -4 }, { 119228, 10, -4 }, { 58652, 10, -4 }, { 5696, 10, -3 }, { 2809, 10, -3 }, { 3888, 10, -3 }, { 37226, 10, -4 }, { 29155, 10, -4 }, { 42948, 10, -4 }, { 2, 10, 0 }, { 38271, 10, -4 }, { 21045, 10, -4 }, { 30181, 10, -4 }, { 10072, 10, -3 }, { 108604, 10, -4 }, { 113675, 10, -4 }, { 113675, 10, -4 }, { 85108, 10, -4 }, { 85108, 10, -4 }, { 71078, 10, -4 }, { 116327, 10, -4 }, { 12226, 10, -3 }, { 125121, 10, -4 }, { 121154, 10, -4 }, { 113335, 10, -4 }, { 57362, 10, -4 }, { 56537, 10, -4 }, { 24555, 10, -4 }, { 14336, 10, -4 }, { 43935, 10, -4 }, { 16029, 10, -4 }, { 30829, 10, -4 } }, y { { 8662, 10, -4 }, { 47022, 10, -4 }, { -27919, 10, -4 }, { -2088, 10, -4 }, { 30074, 10, -4 }, { 2081, 10, -4 }, { -9133, 10, -4 }, { 13979, 10, -4 }, { 22027, 10, -4 }, { 17026, 10, -4 }, { 27027, 10, -4 }, { 12026, 10, -4 }, { 32027, 10, -4 }, { 39579, 10, -4 }, { 17026, 10, -4 }, { 27027, 10, -4 }, { 41641, 10, -4 }, { 12026, 10, -4 }, { 51146, 10, -4 }, { 16094, 10, -4 }, { 2, 10, -4 }, { -31256, 10, -4 }, { -19314, 10, -4 }, { -35323, 10, -4 }, { -21372, 10, -4 }, { -10179, 10, -4 }, { -37134, 10, -4 }, { -45269, 10, -4 }, { -47079, 10, -4 }, { -51146, 10, -4 }, { 831, 10, -3 }, { 10887, 10, -4 }, { 17879, 10, -4 }, { 26174, 10, -4 }, { 5827, 10, -4 }, { 38226, 10, -4 }, { 30126, 10, -4 }, { 35445, 10, -4 }, { 40768, 10, -4 }, { 4922, 10, -3 }, { 5704, 10, -3 }, { 53072, 10, -4 }, { 22158, 10, -4 }, { -14149, 10, -4 }, { -17216, 10, -4 }, { -34612, 10, -4 }, { -4779, 10, -3 }, { -50723, 10, -4 }, { -57312, 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 }, aid1 { 1, 1, 3, 3, 6, 6, 10, 10, 11, 12, 13, 15, 18, 22, 22, 22, 23, 24, 27, 28, 29 }, aid2 { 20, 21, 23, 24, 18, 21, 11, 12, 13, 15, 16, 16, 20, 24, 25, 27, 25, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 662, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B3000400000000000000000000000000162C48000306000 00000000005801FC00001E04100000000C0CC5DE04B3D7D3C81448AC03A572740282F8A9652A39 098835FE6CD88E26B2E4BDBF873928ECC713D8E9A798DFE2EE08000200000A0000100004000014 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-(1-propanoylindolin-5-yl)thiazol-2-yl]benzofuran-2-carb oxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-[1-(1-oxopropyl)-2,3-dihydroindol-5-yl]-2-thiazolyl]-2- benzofurancarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-1 -benzofuran-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-(1-propanoyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]-1 -benzofuran-2-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[4-(1-propionylindolin-5-yl)thiazol-2-yl]coumarilamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H19N3O3S/c1-2-21(27)26-10-9-15-11-14(7-8-18(15)2 6)17-13-30-23(24-17)25-22(28)20-12-16-5-3-4-6-19(16)29-20/h3-8,11-13H,2,9-10H2 ,1H3,(H,24,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "VAOZYJRAQVDAPF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 417114712, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H19N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 41748026, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC5=CC=CC=C5O4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC5=CC=CC=C5O4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 417114712, 10, -6 } } }, count { heavy-atom 30, 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 3 } }