PC-Compounds ::= { { id { id cid 47047920 }, 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 }, element { s, 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, 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, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 19, 21, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 30, 31, 31, 31 }, aid2 { 22, 29, 16, 20, 24, 25, 30, 11, 13, 16, 20, 22, 44, 22, 23, 26, 30, 50, 11, 12, 32, 33, 34, 35, 13, 14, 15, 17, 36, 18, 37, 19, 18, 20, 38, 21, 39, 40, 41, 42, 43, 24, 29, 27, 26, 28, 45, 46, 28, 47, 48, 49, 31, 51, 52, 53 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 38699, 10, -4 }, { 97026, 10, -4 }, { 65155, 10, -4 }, { 3794, 10, -3 }, { 37486, 10, -4 }, { 100598, 10, -4 }, { 56495, 10, -4 }, { 46789, 10, -4 }, { 25896, 10, -4 }, { 100598, 10, -4 }, { 106434, 10, -4 }, { 91136, 10, -4 }, { 91136, 10, -4 }, { 82475, 10, -4 }, { 82475, 10, -4 }, { 103704, 10, -4 }, { 73815, 10, -4 }, { 73815, 10, -4 }, { 113489, 10, -4 }, { 65155, 10, -4 }, { 116596, 10, -4 }, { 47834, 10, -4 }, { 37008, 10, -4 }, { 3294, 10, -3 }, { 31249, 10, -4 }, { 33328, 10, -4 }, { 23159, 10, -4 }, { 22113, 10, -4 }, { 32008, 10, -4 }, { 27976, 10, -4 }, { 20544, 10, -4 }, { 105972, 10, -4 }, { 98088, 10, -4 }, { 111043, 10, -4 }, { 111043, 10, -4 }, { 82475, 10, -4 }, { 82475, 10, -4 }, { 68446, 10, -4 }, { 119628, 10, -4 }, { 113695, 10, -4 }, { 110703, 10, -4 }, { 118522, 10, -4 }, { 122489, 10, -4 }, { 56495, 10, -4 }, { 39076, 10, -4 }, { 36614, 10, -4 }, { 18551, 10, -4 }, { 16744, 10, -4 }, { 25842, 10, -4 }, { 2, 10, 0 }, { 24693, 10, -4 }, { 15937, 10, -4 }, { 16396, 10, -4 } }, y { { -19606, 10, -4 }, { -50534, 10, -4 }, { -5539, 10, -4 }, { 14282, 10, -4 }, { 51057, 10, -4 }, { -33586, 10, -4 }, { -20539, 10, -4 }, { -5593, 10, -4 }, { 38186, 10, -4 }, { -17491, 10, -4 }, { -25539, 10, -4 }, { -20539, 10, -4 }, { -30539, 10, -4 }, { -15539, 10, -4 }, { -35539, 10, -4 }, { -43091, 10, -4 }, { -20539, 10, -4 }, { -30539, 10, -4 }, { -45153, 10, -4 }, { -15539, 10, -4 }, { -54658, 10, -4 }, { -15539, 10, -4 }, { -3514, 10, -4 }, { 5621, 10, -4 }, { 21713, 10, -4 }, { 31494, 10, -4 }, { 77, 10, -2 }, { 17646, 10, -4 }, { -12174, 10, -4 }, { 47967, 10, -4 }, { 54658, 10, -4 }, { -14399, 10, -4 }, { -11822, 10, -4 }, { -29686, 10, -4 }, { -21391, 10, -4 }, { -9339, 10, -4 }, { -41739, 10, -4 }, { -33639, 10, -4 }, { -4428, 10, -3 }, { -38957, 10, -4 }, { -56585, 10, -4 }, { -60552, 10, -4 }, { -52732, 10, -4 }, { -26739, 10, -4 }, { 29172, 10, -4 }, { 36752, 10, -4 }, { 3552, 10, -4 }, { 20746, 10, -4 }, { -12823, 10, -4 }, { 3627, 10, -3 }, { 59266, 10, -4 }, { 58807, 10, -4 }, { 50051, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 8, 8, 12, 12, 13, 14, 15, 17, 23, 24, 25, 27 }, aid2 { 22, 29, 24, 25, 22, 23, 13, 14, 15, 17, 18, 18, 29, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 692, 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 6 }, { 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 6 }, { 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 '00000371E07BB800400000000000000000000000000162C480003000 0000000000005801F000001E04100000000C0CC5DE04B3D593C81448AC03A572740482F8A9672A 390988B5BE6CD88E26B2E4BDBB873928ECD713D8E9A798D9C39E08000200000200001000040000 040000000000000000'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-[5-(acetamidomethyl)-2-furyl]thiazol-2-yl]-1-propanoy l-indoline-5-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 "N-[4-[5-(acetamidomethyl)-2-furanyl]-2-thiazolyl]-1-(1-oxo propyl)-2,3-dihydroindole-5-carboxamide" }, { 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-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2- yl]-1-propanoyl-2,3-dihydroindole-5-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 "N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-p ropanoyl-2,3-dihydroindole-5-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 "N-[4-[5-(acetamidomethyl)furan-2-yl]-1,3-thiazol-2-yl]-1-p ropanoyl-2,3-dihydroindole-5-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-[5-(acetamidomethyl)-2-furyl]thiazol-2-yl]-1-propiony l-indoline-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22N4O4S/c1-3-20(28)26-9-8-14-10-15(4-6-18(14) 26)21(29)25-22-24-17(12-31-22)19-7-5-16(30-19)11-23-13(2)27/h4-7,10,12H,3,8-9, 11H2,1-2H3,(H,23,27)(H,24,25,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FHQAOCPGULTRNP-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 { 19, 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 "438.13617637" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22N4O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(O4)CNC(= O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=C(O4)CNC(= O)C" }, { 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 { 133, 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 "438.13617637" } }, count { heavy-atom 31, 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 } } }