PC-Compounds ::= { { id { id cid 22195984 }, 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 }, element { s, o, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 25, 17, 22, 18, 27, 29, 28, 30, 27, 28, 11, 12, 15, 13, 14, 16, 18, 20, 45, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 17, 41, 42, 18, 43, 44, 19, 21, 46, 23, 22, 47, 48, 24, 27, 25, 26, 28, 49, 50, 51, 31, 52, 53, 32, 54, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, single, single, 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, double, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, 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, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 54716, 10, -4 }, { 98968, 10, -4 }, { 63852, 10, -4 }, { 68159, 10, -4 }, { 34013, 10, -4 }, { 79749, 10, -4 }, { 32202, 10, -4 }, { 81172, 10, -4 }, { 81172, 10, -4 }, { 72512, 10, -4 }, { 72512, 10, -4 }, { 89833, 10, -4 }, { 72512, 10, -4 }, { 89833, 10, -4 }, { 81172, 10, -4 }, { 81172, 10, -4 }, { 89833, 10, -4 }, { 72512, 10, -4 }, { 90878, 10, -4 }, { 63852, 10, -4 }, { 100659, 10, -4 }, { 105659, 10, -4 }, { 62807, 10, -4 }, { 53025, 10, -4 }, { 48025, 10, -4 }, { 48958, 10, -4 }, { 70238, 10, -4 }, { 3808, 10, -3 }, { 7559, 10, -3 }, { 24067, 10, -4 }, { 73511, 10, -4 }, { 2, 10, 0 }, { 70392, 10, -4 }, { 66406, 10, -4 }, { 95938, 10, -4 }, { 91953, 10, -4 }, { 66406, 10, -4 }, { 70392, 10, -4 }, { 91953, 10, -4 }, { 95938, 10, -4 }, { 79052, 10, -4 }, { 75067, 10, -4 }, { 83293, 10, -4 }, { 87278, 10, -4 }, { 77882, 10, -4 }, { 8627, 10, -3 }, { 103181, 10, -4 }, { 111825, 10, -4 }, { 43294, 10, -4 }, { 46436, 10, -4 }, { 54622, 10, -4 }, { 81339, 10, -4 }, { 78876, 10, -4 }, { 18052, 10, -4 }, { 245, 10, -2 }, { 67447, 10, -4 }, { 72222, 10, -4 }, { 79576, 10, -4 }, { 25664, 10, -4 }, { 17478, 10, -4 }, { 14336, 10, -4 } }, y { { -12999, 10, -4 }, { 43866, 10, -4 }, { 2933, 10, -4 }, { -43485, 10, -4 }, { -1025, 10, -3 }, { -30613, 10, -4 }, { -27476, 10, -4 }, { 32933, 10, -4 }, { 12933, 10, -4 }, { -12067, 10, -4 }, { 27933, 10, -4 }, { 27933, 10, -4 }, { 17933, 10, -4 }, { 17933, 10, -4 }, { 42933, 10, -4 }, { 2933, 10, -4 }, { 47933, 10, -4 }, { -2067, 10, -4 }, { 57878, 10, -4 }, { -17067, 10, -4 }, { 59958, 10, -4 }, { 51297, 10, -4 }, { -27012, 10, -4 }, { -29091, 10, -4 }, { -20431, 10, -4 }, { -38227, 10, -4 }, { -33703, 10, -4 }, { -19386, 10, -4 }, { -50176, 10, -4 }, { -9205, 10, -4 }, { -59958, 10, -4 }, { -69, 10, -4 }, { 33759, 10, -4 }, { 26857, 10, -4 }, { 26857, 10, -4 }, { 33759, 10, -4 }, { 1901, 10, -3 }, { 12107, 10, -4 }, { 12107, 10, -4 }, { 1901, 10, -3 }, { 48759, 10, -4 }, { 41857, 10, -4 }, { -2893, 10, -4 }, { 401, 10, -3 }, { -15167, 10, -4 }, { 62027, 10, -4 }, { 65622, 10, -4 }, { 50649, 10, -4 }, { -35705, 10, -4 }, { -4389, 10, -3 }, { -40748, 10, -4 }, { -52499, 10, -4 }, { -44918, 10, -4 }, { -10705, 10, -4 }, { -1539, 10, -3 }, { -58668, 10, -4 }, { -66022, 10, -4 }, { -61247, 10, -4 }, { 2452, 10, -4 }, { 5595, 10, -4 }, { -2591, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 17, 19, 20, 21, 23, 24 }, aid2 { 20, 25, 17, 22, 19, 21, 23, 22, 24, 25 } } } } } }, 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 { 658, 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 9 }, { 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 1 }, { 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 11 }, { 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 '00000371E07B38004000000000000000000000000001224000002C00 0000000000000001E000001E04100000000C04E1D806328D83C004488C02A9D2D8008308806528 190888118E4CC80E663AE4B5BB9719A8E6D411F8E9C698370A0E80000000000000000000000000 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 "diethyl 5-[[2-[4-(2-furylmethyl)piperazin-1-yl]acetyl]amino]-3-methyl-thiophene-2,4-d icarboxylate" }, { 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-[[2-[4-(2-furanylmethyl)-1-piperazinyl]-1-oxoethyl]amino ]-3-methylthiophene-2,4-dicarboxylic acid diethyl 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 "diethyl 5-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4 -dicarboxylate" }, { 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 "diethyl 5-[[2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetyl]amino]-3-methylthiophene-2,4 -dicarboxylate" }, { 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 "diethyl 5-[2-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanoylamino]-3-methyl-thiophene-2, 4-dicarboxylate" }, { 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-[[2-[4-(2-furfuryl)piperazino]acetyl]amino]-3-methyl-thi ophene-2,4-dicarboxylic acid diethyl 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/C22H29N3O6S/c1-4-29-21(27)18-15(3)19(22(28)30-5-2 )32-20(18)23-17(26)14-25-10-8-24(9-11-25)13-16-7-6-12-31-16/h6-7,12H,4-5,8-11, 13-14H2,1-3H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FJEOSOWLZUZVRA-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 { 33, 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 "463.17770683" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H29N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2CCN(CC2)CC3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=O)CN2CCN(CC2)CC3=CC=CO3" }, { 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 { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.17770683" } }, count { heavy-atom 32, 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 } } }