PC-Compounds ::= { { id { id cid 22200193 }, 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 }, element { s, o, 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, 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, 3, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 27, 27, 27, 30, 30, 30 }, aid2 { 20, 24, 17, 19, 26, 18, 28, 30, 28, 29, 12, 13, 16, 14, 15, 17, 18, 20, 41, 29, 48, 49, 14, 31, 32, 15, 33, 34, 35, 36, 37, 38, 18, 39, 40, 19, 22, 21, 23, 28, 25, 42, 24, 27, 29, 26, 43, 47, 44, 45, 46, 50, 51, 52 }, order { single, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 70943, 10, -4 }, { 53147, 10, -4 }, { 26691, 10, -4 }, { 61808, 10, -4 }, { 575, 10, -2 }, { 45911, 10, -4 }, { 93457, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 91647, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 44487, 10, -4 }, { 44487, 10, -4 }, { 53147, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 62853, 10, -4 }, { 34782, 10, -4 }, { 72634, 10, -4 }, { 77634, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 76702, 10, -4 }, { 55421, 10, -4 }, { 87579, 10, -4 }, { 50069, 10, -4 }, { 59253, 10, -4 }, { 55268, 10, -4 }, { 33706, 10, -4 }, { 29721, 10, -4 }, { 55268, 10, -4 }, { 59253, 10, -4 }, { 29721, 10, -4 }, { 33706, 10, -4 }, { 42366, 10, -4 }, { 38381, 10, -4 }, { 47778, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 82366, 10, -4 }, { 79223, 10, -4 }, { 71038, 10, -4 }, { 13834, 10, -4 }, { 97813, 10, -4 }, { 88003, 10, -4 }, { 54218, 10, -4 }, { 45462, 10, -4 }, { 4592, 10, -3 } }, y { { 1789, 10, -3 }, { -43042, 10, -4 }, { -38975, 10, -4 }, { 1958, 10, -4 }, { 48376, 10, -4 }, { 35504, 10, -4 }, { 32366, 10, -4 }, { -8042, 10, -4 }, { -28042, 10, -4 }, { 16958, 10, -4 }, { 15141, 10, -4 }, { -13042, 10, -4 }, { -13042, 10, -4 }, { -23042, 10, -4 }, { -23042, 10, -4 }, { 1958, 10, -4 }, { -38042, 10, -4 }, { 6958, 10, -4 }, { -43042, 10, -4 }, { 21958, 10, -4 }, { 31903, 10, -4 }, { -52988, 10, -4 }, { 33982, 10, -4 }, { 25322, 10, -4 }, { -55067, 10, -4 }, { -46407, 10, -4 }, { 43117, 10, -4 }, { 38594, 10, -4 }, { 24276, 10, -4 }, { 55067, 10, -4 }, { -14119, 10, -4 }, { -7216, 10, -4 }, { -7216, 10, -4 }, { -14119, 10, -4 }, { -28869, 10, -4 }, { -21966, 10, -4 }, { -21966, 10, -4 }, { -28869, 10, -4 }, { 7784, 10, -4 }, { 881, 10, -4 }, { 20058, 10, -4 }, { -57136, 10, -4 }, { -60731, 10, -4 }, { 40596, 10, -4 }, { 48781, 10, -4 }, { 45639, 10, -4 }, { -45758, 10, -4 }, { 14493, 10, -4 }, { 10125, 10, -4 }, { 59674, 10, -4 }, { 59215, 10, -4 }, { 50459, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 19, 20, 21, 22, 23, 25 }, aid2 { 20, 24, 19, 26, 22, 21, 23, 25, 24, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 684, 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 8 }, { 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 '00000371E07BB8004000000000000000000000000001224000002C00 0000000000000001E000001E04100000000C04E1D806328D83C004488C02A9D2D8028308806528 19088811CE4CC80E663AE4B5BF9719A8E6D611F8E9C69817020E80000000000000000000000000 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 "methyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methyl- thiophene-3-carboxylate" }, { 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 "5-carbamoyl-2-[[2-[4-[2-furanyl(oxo)methyl]-1-piperazinyl] -1-oxoethyl]amino]-4-methyl-3-thiophenecarboxylic acid methyl ester" }, { 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 "methyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylt hiophene-3-carboxylate" }, { 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 "methyl 5-carbamoyl-2-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]amino]-4-methylt hiophene-3-carboxylate" }, { 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 "methyl 5-aminocarbonyl-2-[2-[4-(furan-2-ylcarbonyl)piperazin-1-yl]ethanoylamino]-4-m ethyl-thiophene-3-carboxylate" }, { 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 "5-carbamoyl-2-[[2-[4-(2-furoyl)piperazino]acetyl]amino]-4- methyl-thiophene-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22N4O6S/c1-11-14(19(27)28-2)17(30-15(11)16(20 )25)21-13(24)10-22-5-7-23(8-6-22)18(26)12-4-3-9-29-12/h3-4,9H,5-8,10H2,1-2H3,( H2,20,25)(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QFMIWJUXPKLXCT-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 { 15, 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 "434.12600561" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H22N4O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1C(=O)OC)NC(=O)CN2CCN(CC2)C(=O)C3=CC=CO3)C(=O)N" }, { 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 { 163, 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 "434.12600561" } }, 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 -1 } } }