PC-Compounds ::= { { id { id cid 22195998 }, 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 }, 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, 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, 22, 23, 24, 24, 25, 26, 26, 26, 29, 29, 29, 30, 30, 30 }, aid2 { 20, 25, 17, 23, 18, 27, 29, 28, 30, 27, 28, 11, 12, 15, 13, 14, 16, 18, 20, 43, 13, 31, 32, 14, 33, 34, 35, 36, 37, 38, 17, 39, 40, 18, 41, 42, 19, 21, 44, 22, 23, 45, 24, 27, 46, 25, 26, 28, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, 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 } }, 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 }, conformers { { x { { 50649, 10, -4 }, { 94901, 10, -4 }, { 59785, 10, -4 }, { 64092, 10, -4 }, { 29945, 10, -4 }, { 75681, 10, -4 }, { 28135, 10, -4 }, { 77105, 10, -4 }, { 77105, 10, -4 }, { 68445, 10, -4 }, { 68445, 10, -4 }, { 85765, 10, -4 }, { 68445, 10, -4 }, { 85765, 10, -4 }, { 77105, 10, -4 }, { 77105, 10, -4 }, { 85765, 10, -4 }, { 68445, 10, -4 }, { 86811, 10, -4 }, { 59785, 10, -4 }, { 96592, 10, -4 }, { 58739, 10, -4 }, { 101592, 10, -4 }, { 48958, 10, -4 }, { 43958, 10, -4 }, { 4489, 10, -3 }, { 66171, 10, -4 }, { 34013, 10, -4 }, { 71523, 10, -4 }, { 2, 10, 0 }, { 66324, 10, -4 }, { 62339, 10, -4 }, { 91871, 10, -4 }, { 87886, 10, -4 }, { 62339, 10, -4 }, { 66324, 10, -4 }, { 87886, 10, -4 }, { 91871, 10, -4 }, { 74985, 10, -4 }, { 70999, 10, -4 }, { 79226, 10, -4 }, { 83211, 10, -4 }, { 73814, 10, -4 }, { 82203, 10, -4 }, { 99114, 10, -4 }, { 107758, 10, -4 }, { 39226, 10, -4 }, { 42369, 10, -4 }, { 50554, 10, -4 }, { 67374, 10, -4 }, { 76131, 10, -4 }, { 75672, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -1789, 10, -3 }, { 38975, 10, -4 }, { -1958, 10, -4 }, { -48376, 10, -4 }, { -15141, 10, -4 }, { -35504, 10, -4 }, { -32366, 10, -4 }, { 28042, 10, -4 }, { 8042, 10, -4 }, { -16958, 10, -4 }, { 23042, 10, -4 }, { 23042, 10, -4 }, { 13042, 10, -4 }, { 13042, 10, -4 }, { 38042, 10, -4 }, { -1958, 10, -4 }, { 43042, 10, -4 }, { -6958, 10, -4 }, { 52988, 10, -4 }, { -21958, 10, -4 }, { 55067, 10, -4 }, { -31903, 10, -4 }, { 46407, 10, -4 }, { -33982, 10, -4 }, { -25322, 10, -4 }, { -43117, 10, -4 }, { -38594, 10, -4 }, { -24276, 10, -4 }, { -55067, 10, -4 }, { -14096, 10, -4 }, { 28869, 10, -4 }, { 21966, 10, -4 }, { 21966, 10, -4 }, { 28869, 10, -4 }, { 14119, 10, -4 }, { 7216, 10, -4 }, { 7216, 10, -4 }, { 14119, 10, -4 }, { 43869, 10, -4 }, { 36966, 10, -4 }, { -7784, 10, -4 }, { -881, 10, -4 }, { -20058, 10, -4 }, { 57136, 10, -4 }, { 60731, 10, -4 }, { 45758, 10, -4 }, { -40596, 10, -4 }, { -48781, 10, -4 }, { -45639, 10, -4 }, { -59674, 10, -4 }, { -59215, 10, -4 }, { -50459, 10, -4 }, { -793, 10, -3 }, { -13447, 10, -4 }, { -20262, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 17, 19, 20, 21, 22, 24 }, aid2 { 20, 25, 17, 23, 19, 21, 22, 23, 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 { 628, 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 9 }, { 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 "dimethyl 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 dimethyl 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 "dimethyl 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 "dimethyl 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 "dimethyl 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 dimethyl 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/C20H25N3O6S/c1-13-16(19(25)27-2)18(30-17(13)20(26 )28-3)21-15(24)12-23-8-6-22(7-9-23)11-14-5-4-10-29-14/h4-5,10H,6-9,11-12H2,1-3 H3,(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 "KOWWXCQRJHTJSO-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 { 25, 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 "435.14640670" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H25N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { 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)CC3=CC=CO3)C(=O)OC" }, { 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)CC3=CC=CO3)C(=O)OC" }, { 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 "435.14640670" } }, 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 } } }