24905376 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 8 8 8 8 8 8 8 8 8 7 7 7 7 7 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 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 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 5 6 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 33 33 34 35 35 36 37 37 37 38 38 39 39 39 40 40 40 42 43 44 44 44 45 45 45 46 46 46 47 48 48 48 50 50 50 33 34 29 37 31 88 32 89 38 97 41 48 41 42 49 17 66 67 27 42 78 28 80 81 14 34 43 47 43 47 49 106 107 21 22 23 21 24 25 51 22 24 26 52 23 25 26 53 54 55 56 57 58 59 60 61 62 63 64 65 28 29 68 30 69 35 70 36 71 72 32 33 73 34 74 38 75 76 36 77 41 39 40 79 82 83 44 84 85 45 86 87 46 90 91 92 93 94 95 96 98 99 100 49 50 101 102 103 104 105 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 27 11 29 28 68 2 1 28 12 30 27 69 2 1 29 2 27 35 70 1 1 31 3 32 33 73 1 1 32 4 34 31 74 2 1 33 1 31 38 75 1 1 34 1 13 32 76 1 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 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 12.1602 3.135 10.2634 9.5911 13.4335 4.001 5.7331 3.135 13.4335 11.8179 4.8671 6.5991 11.3512 12.1602 10.8512 12.0322 11.8179 12.654 10.9817 11.1268 12.654 10.9817 11.1268 11.8179 12.0324 10.1449 4.8671 5.7331 4.001 5.7331 10.8512 10.5421 11.8512 11.3512 4.001 4.8671 2.269 12.4389 1.403 2.269 4.8671 4.001 10.5421 0.5369 1.403 4.001 11.8512 4.001 12.4389 3.135 13.2465 11.4892 10.9927 13.2646 12.8661 10.7696 10.3711 10.7831 10.5333 11.4479 12.1878 11.723 12.5576 9.6636 9.9517 12.3548 11.2809 5.404 6.27 4.001 5.9451 6.3437 10.2388 10.4452 12.4635 11.9036 3.4641 5.404 2.269 7.136 6.5991 11.8817 12.6098 1.8015 1.0044 2.481 2.8796 10.5156 9.1303 9.9525 0.2269 0 0.8469 1.093 0.866 1.713 13.7979 4.621 4.001 3.381 4.2131 4.6116 2.825 2.5981 3.445 12.3966 11.4156 2.3561 8.1628 0.596 2.6651 0.7005 4.6628 4.6628 9.1628 6.1872 13.5986 9.1628 8.1628 3.9438 4.5316 5.4827 7.2052 12.5986 11.1503 11.1503 10.7152 12.1158 12.1158 11.7605 10.8475 10.2384 10.6675 8.1628 7.6628 7.6628 6.6628 1.405 2.3561 1.405 2.9438 6.6628 6.1628 7.6628 0.596 8.1628 6.6628 5.1628 9.6628 4.5316 7.6628 6.1628 10.6628 5.4827 3.6628 6.2917 3.1628 10.9676 11.5063 10.1099 12.0082 12.6984 12.6984 12.0082 12.2765 11.581 10.35 10.35 9.7011 9.9088 11.0584 10.0784 13.9086 13.9086 8.4728 7.3528 8.2828 6.0802 6.7704 1.502 2.9684 1.502 3.2253 6.3528 9.4728 8.2828 7.8528 8.7828 0.3242 0 8.6377 8.6377 6.0802 6.7704 0.0296 2.2502 4.34 8.1997 7.3528 7.1258 6.6997 5.8528 5.6258 0.1989 10.6628 11.2828 10.6628 3.0802 3.7704 3.6997 2.8528 2.6258 7.7068 7.27 8 8 8 8 8 6 5 5 5 5 6 6 13 13 14 15 15 27 28 29 31 32 33 34 14 43 47 43 47 11 12 2 3 4 38 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 866 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC000000000000000000000000000001624000003060C1820000000000018000001E00180800000DBCE18306071806C81600AA0223F33C0010800B3280A0154881880048835C1200A9201F50000F9E029B2183FCF9E39E00000000000000000000048000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 adamantan-1-amine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid ethyl ester;1-adamantanamine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 adamantan-1-amine;1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl (3<I>R</I>,4<I>R</I>,5<I>S</I>)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 adamantan-1-amine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 adamantan-1-amine;ethyl (3R,4R,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylate;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester;1-adamantylamine;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H28N2O4.C10H17N.C8H12N4O5/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h9,12-15H,5-8,17H2,1-4H3,(H,18,19);7-9H,1-6,11H2;2-5,8,13-15H,1H2,(H2,9,16)/t13-,14+,15+;;3-,4-,5-,8-/m0.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVIZILIQOUAHJG-MIKIMIATSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 707.42177642 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H57N7O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 707.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.C1C2CC3CC1CC(C2)(C3)N.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.C1C2CC3CC1CC(C2)(C3)N.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 260 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 707.42177642 50 7 7 0 0 0 0 0 3 -1