44146977 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 62 63 64 65 66 67 68 69 70 71 72 73 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 11 11 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 35 35 35 37 37 19 23 20 24 21 25 22 26 19 20 33 34 36 73 36 31 33 32 34 14 15 19 38 16 20 39 17 40 41 18 42 43 18 44 45 46 47 23 25 48 24 26 49 50 51 52 53 54 55 56 57 28 29 58 59 30 60 61 31 62 63 32 64 65 66 67 68 69 36 37 70 71 72 1 1 1 1 1 1 1 1 2 2 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 14 15 19 38 3 1 14 13 16 20 39 3 1 21 3 23 25 48 3 1 22 4 24 26 49 3 1 1 5 255 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 62 63 64 65 66 67 68 69 70 71 72 73 6.9282 3.4641 8.2942 1.232 5.1962 4.3301 9.5263 0 3.4641 4.3301 7.7942 1.732 6.0622 5.1962 6.9282 5.1962 6.9282 6.0622 6.0622 4.3301 7.7942 1.732 6.9282 2.5981 8.7942 0.7321 5.1962 4.3301 6.0622 3.4641 6.9282 2.5981 8.6603 0.866 5.1962 4.3301 6.0622 6.5991 5.1962 7.5388 7.1403 4.5856 4.9841 7.1403 7.5388 5.6636 6.4607 7.3558 2.1705 6.7162 6.3176 2.9966 2.1996 8.9019 9.3768 0.6244 0.1494 5.5947 4.7976 3.9316 4.7287 5.6636 6.4607 3.8626 3.0656 7.3267 6.5297 2.1996 2.9966 5.1962 6.0622 6.5991 2.9272 3.975 1.975 6.341 1.1089 3.975 3.475 13.961 12.461 9.841 8.341 12.961 13.461 2.475 1.975 1.975 0.9749 0.9749 0.4749 3.475 2.475 5.475 1.975 4.975 2.475 5.475 1.975 13.461 12.961 12.961 13.461 13.461 12.961 13.461 12.961 9.841 9.341 9.341 2.7849 2.595 1.8673 2.5576 1.0826 0.3923 0.3923 1.0826 0 0 5.9134 1.5365 5.5576 4.8673 2.9499 2.9499 4.8644 5.687 2.5855 1.7629 13.9359 13.9359 12.486 12.486 12.486 12.486 13.9359 13.9359 13.9359 13.9359 12.486 12.486 10.461 8.721 9.651 9.531 3 3 3 3 13 14 21 22 19 20 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00000000000000000000001224000000000000300000000000000000000000001E00000800000D14E18006000802000600A80020D21C00000000000000080001000040010412008000020000050000021081DBC8A08E80000000000000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylic acid;bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 cyclohexane-1,2-dicarboxylic acid bis(2-oxiranylmethyl) ester;1,6-diisocyanatohexane;2-propenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis(oxiran-2-ylmethyl) cyclohexane-1,2-dicarboxylate;1,6-diisocyanatohexane;prop-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acrylic acid;cyclohexane-1,2-dicarboxylic acid diglycidyl ester;1,6-diisocyanatohexane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H20O6.C8H12N2O2.C3H4O2/c15-13(19-7-9-5-17-9)11-3-1-2-4-12(11)14(16)20-8-10-6-18-10;11-7-9-5-3-1-2-4-6-10-8-12;1-2-3(4)5/h9-12H,1-8H2;1-6H2;2H,1H2,(H,4,5) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RGVDRHLLGAKBCI-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.23699535 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H36N2O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3.C(CCCN=C=O)CCN=C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C=CC(=O)O.C1CCC(C(C1)C(=O)OCC2CO2)C(=O)OCC3CO3.C(CCCN=C=O)CCN=C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 174 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 524.23699535 37 4 0 4 0 0 0 0 3 1