489225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 19 -1 28 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 52 53 54 54 55 55 57 57 58 60 61 62 63 63 63 59 61 29 35 30 39 35 38 32 85 36 42 39 44 37 92 42 49 41 101 43 102 46 103 47 104 48 105 50 106 53 60 56 60 28 28 31 77 78 33 80 81 40 93 94 45 99 100 51 107 108 56 59 113 59 62 61 30 32 64 31 65 34 66 33 67 34 68 69 70 37 71 37 38 72 73 46 74 40 75 41 76 43 79 45 82 44 83 50 84 47 86 87 88 48 89 49 90 51 91 95 96 97 98 53 54 56 55 57 109 58 110 58 111 112 63 62 114 115 116 117 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 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 29 2 30 32 64 1 1 30 3 29 31 65 1 1 31 21 34 30 66 2 1 32 5 33 29 67 2 1 33 22 32 34 68 1 1 35 2 37 4 71 2 1 36 6 37 38 72 1 1 37 8 35 36 73 1 1 38 4 36 46 74 1 1 39 3 7 40 75 1 1 40 23 39 41 76 1 1 41 10 43 40 79 2 1 42 6 9 45 82 1 1 43 11 41 44 83 1 1 44 7 43 50 84 1 1 45 24 42 47 86 1 1 47 13 48 45 89 2 1 48 14 47 49 90 1 1 49 9 51 48 91 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 8.3776 6.8671 4.8671 8.4548 7.8671 10.2149 3.135 8.1458 11.233 3.135 1.403 10.1104 13.66 13.8691 0.5369 6.5886 7.4546 5.7226 8.5056 7.1044 3.8671 6.8671 4.8671 11.833 13.1646 9.1867 9.9957 8.0989 6.3671 5.3671 4.8671 6.8671 6.3671 5.3671 7.8671 9.4059 8.4548 9.4059 4.001 4.001 3.135 11.1285 2.269 2.269 11.9375 10.2149 12.851 12.9556 12.1465 1.403 12.2511 8.3206 7.4546 9.1867 7.4546 8.3206 9.1867 8.3206 9.1867 5.7226 8.6867 9.6867 4.8565 6.9871 4.7471 4.5571 7.1771 6.0571 5.4747 4.7844 7.5856 9.3089 8.8932 9.3089 4.538 4.001 3.5571 3.5571 3.672 6.5571 7.4871 11.0637 2.269 2.269 8.1771 12.4391 10.4867 10.8109 12.7862 13.0204 11.6449 8.5607 4.8671 5.404 1.8015 1.0044 12.1011 11.6326 12.3345 11.2666 2.5981 1.403 10.612 14.2264 14.3707 0 13.2294 13.6662 9.7236 6.9177 9.7236 8.3206 9.7236 10.0511 5.1665 4.3196 4.5465 5.7078 13.6914 13.6914 14.5004 15.4235 12.6036 13.6914 11.9313 14.0049 10.6914 11.6914 15.7737 12.2415 14.2306 13.1914 2.62 4.12 1.12 8.3814 7.3633 15.4235 17.1555 11.6914 11.428 15.8129 4.12 5.7078 7.4679 14.5574 14.5574 15.4235 15.4235 16.2895 16.2895 13.6914 13.1914 12.8824 14.1914 13.1914 12.1914 11.6914 13.0104 12.1914 13.1914 12.4226 14.7792 12.8293 13.8238 14.4116 13.6914 15.4061 2.62 2.12 2.12 1.12 3.62 1.12 0.62 5.12 2.12 6.6588 6.6588 2.62 14.5574 14.5574 15.9604 15.9604 16.8264 16.9001 16.5015 13.139 12.579 12.444 14.8038 12.8814 11.5714 15.9604 14.8865 11.3814 17.6924 17.1555 12.3938 11.5714 13.8114 15.9604 12.0581 14.2219 14.9501 12.2127 14.4404 14.776 11.4706 11.0714 12.0014 14.1664 14.1664 16.0077 15.3629 11.0636 11.1759 10.3814 11.0714 16.1381 12.4937 13.8661 13.5014 16.4295 15.4484 2.43 0.81 0.81 0 3.81 7.1604 3.1569 2.93 2.0831 8 8 8 8 5 6 5 6 5 6 5 5 6 6 6 5 5 6 5 5 6 5 5 8 8 8 8 8 8 8 1 1 27 27 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 47 48 49 52 52 53 54 55 57 61 59 61 59 62 2 3 21 5 22 2 6 8 46 3 23 10 6 11 50 24 13 14 51 53 54 55 57 58 58 62 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE0040000000000000000000000000016240000034688100000000000001C000001E04140800000C3CF1DA073F9F92D85608AD0231F77F0082F8A9753A3969C88D0E3CCA9F763684FD1BB77B68EFF1930FA9A7F8F82D8E0000000000080000008000140810A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol;[2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[[(5-nitro-2-thiazolyl)amino]-oxomethyl]phenyl] ester;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]oxy]oxane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-5-amino-2-(aminomethyl)-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-5-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,5<I>R</I>,6<I>S</I>)-3,5-diamino-2-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxyoxane-3,4-diol;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S,4R,5R,6R)-2-(aminomethyl)-5-azanyl-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-bis(azanyl)-2-[(2S,3R,4R,5S,6R)-3-azanyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-oxidanyl-cyclohexyl]oxy-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-oxane-3,4-diol;[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(5-nitrothiazol-2-yl)carbamoyl]phenyl] ester;(2S,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-hydroxy-cyclohexoxy]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]oxy-tetrahydropyran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H45N5O14.C12H9N3O5S/c24-2-7-13(32)15(34)10(27)21(37-7)41-19-9(4-30)39-23(17(19)36)42-20-12(31)5(25)1-6(26)18(20)40-22-11(28)16(35)14(33)8(3-29)38-22;1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h5-23,29-36H,1-4,24-28H2;2-6H,1H3,(H,13,14,17)/t5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QVHRCCOEHPJKNL-UDXJMMFXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 922.32259270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H54N8O19S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 922.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-].C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 490 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 922.32259270 63 19 19 0 0 0 0 0 2 -1