Mrv1909 03102002142D 107107 0 0 0 0 999 V2000 5.7314 1.7940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 2.6296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 0.9585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8958 1.7981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 2.7983 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -5.6859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -6.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 5.2734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -3.2109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 4.0359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -4.4484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 6.9234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 8.1610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -1.5608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 6.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 1.9733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -6.5110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 1.5608 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -6.9234 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 3.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 0.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 -8.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 4.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 0.3232 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7682 -8.1610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 4.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 6.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -4.4484 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -1.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 5.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 5.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -2.7983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -2.7983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 5.2734 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9477 -3.2109 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 6.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0912 -1.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 1.9733 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -6.5110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 5.6859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9491 -2.7983 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 0.7358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -7.7485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 1.9733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3391 -6.5110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5202 2.7983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3391 -5.6859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8057 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -7.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -7.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 -4.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5202 5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3391 -3.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3767 3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 5.2734 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8057 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -3.2109 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6247 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 6.9234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9102 -1.5608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9477 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 4.4484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -4.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 5.6859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0912 -2.7983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3767 6.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1957 5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8057 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 -5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 7.7485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -0.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5187 5.6859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5202 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6622 -2.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 5.2734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2347 -3.2109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 1.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -6.9234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 2.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0537 -6.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 2.3859 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6247 -6.0984 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5662 1.8392 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 2.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5618 1.0037 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 1.8392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7305 1.8433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 1.7940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 5 56 2 0 0 0 0 6 57 2 0 0 0 0 7 62 2 0 0 0 0 8 63 2 0 0 0 0 9 69 2 0 0 0 0 10 71 2 0 0 0 0 11 76 2 0 0 0 0 12 77 2 0 0 0 0 13 80 2 0 0 0 0 14 88 1 0 0 0 0 15 81 2 0 0 0 0 16 91 2 0 0 0 0 17 93 2 0 0 0 0 18 96 2 0 0 0 0 19 97 2 0 0 0 0 20 48 1 0 0 0 0 20 58 1 0 0 0 0 21 49 1 0 0 0 0 21 59 1 0 0 0 0 22 50 1 0 0 0 0 22 62 1 0 0 0 0 23 51 1 0 0 0 0 23 63 1 0 0 0 0 24 54 1 0 0 0 0 24 58 2 0 0 0 0 25 55 1 0 0 0 0 25 59 2 0 0 0 0 26 56 1 0 0 0 0 26 60 1 0 0 0 0 27 57 1 0 0 0 0 27 61 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 66 1 0 0 0 0 30 76 1 0 0 0 0 31 69 1 0 0 0 0 31 72 1 0 0 0 0 32 67 1 0 0 0 0 32 77 1 0 0 0 0 33 71 1 0 0 0 0 33 73 1 0 0 0 0 64 34 1 6 0 0 0 35 68 1 0 0 0 0 35 80 1 0 0 0 0 65 36 1 6 0 0 0 37 70 1 0 0 0 0 37 81 1 0 0 0 0 38 74 1 0 0 0 0 38 91 1 0 0 0 0 39 75 1 0 0 0 0 39 93 1 0 0 0 0 78 40 1 1 0 0 0 79 41 1 1 0 0 0 42 86 1 0 0 0 0 42 96 1 0 0 0 0 43 87 1 0 0 0 0 43 97 1 0 0 0 0 44 94 1 0 0 0 0 45 95 1 0 0 0 0 46 96 1 0 0 0 0 47 97 1 0 0 0 0 48 50 1 1 0 0 0 48 52 1 0 0 0 0 48 98 1 6 0 0 0 49 51 1 1 0 0 0 49 53 1 0 0 0 0 49 99 1 6 0 0 0 50 56 1 0 0 0 0 50100 1 6 0 0 0 51 57 1 0 0 0 0 51101 1 6 0 0 0 52 54 1 0 0 0 0 53 55 1 0 0 0 0 60 64 1 0 0 0 0 61 65 1 0 0 0 0 62 66 1 0 0 0 0 63 67 1 0 0 0 0 64 69 1 0 0 0 0 65 71 1 0 0 0 0 66 86 2 0 0 0 0 67 87 2 0 0 0 0 68 74 1 1 0 0 0 68 76 1 0 0 0 0 70 75 1 1 0 0 0 70 77 1 0 0 0 0 72 80 1 0 0 0 0 72 88 1 1 0 0 0 73 81 1 0 0 0 0 73 89 1 1 0 0 0 78 82 1 0 0 0 0 78 83 1 0 0 0 0 79 84 1 0 0 0 0 79 85 1 0 0 0 0 82 90 1 0 0 0 0 83 91 1 0 0 0 0 84 92 1 0 0 0 0 85 93 1 0 0 0 0 90 94 1 0 0 0 0 92 95 1 0 0 0 0 102103 2 0 0 0 0 102104 2 0 0 0 0 102105 1 0 0 0 0 102106 1 0 0 0 0 1107 1 0 0 0 0 M END > DBSALT000443 > drugbank > OS(O)(=O)=O.OS(O)(=O)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O.[H][C@@]1(CCN=C(N)N1)[C@]1([H])NC(=O)\C(NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC1=O)=C/NC(N)=O > InChI=1S/C25H44N14O8.C25H44N14O7.2H2O4S/c26-4-1-2-11(27)6-17(41)32-8-14-20(43)35-15(9-34-25(30)47)21(44)39-18(13-3-5-31-24(29)38-13)23(46)33-7-12(28)19(42)37-16(10-40)22(45)36-14;1-11-19(41)36-15(9-32-17(40)7-12(27)3-2-5-26)21(43)37-16(10-34-25(30)46)22(44)39-18(14-4-6-31-24(29)38-14)23(45)33-8-13(28)20(42)35-11;2*1-5(2,3)4/h9,11-14,16,18,40H,1-8,10,26-28H2,(H,32,41)(H,33,46)(H,35,43)(H,36,45)(H,37,42)(H,39,44)(H3,29,31,38)(H3,30,34,47);10-15,18H,2-9,26-28H2,1H3,(H,32,40)(H,33,45)(H,35,42)(H,36,41)(H,37,43)(H,39,44)(H3,29,31,38)(H3,30,34,46);2*(H2,1,2,3,4)/b15-9+;16-10+;;/t11-,12-,13+,14-,16-,18-;11-,12-,13-,14+,15-,18-;;/m00../s1 > TUATYNXRYJTQTQ-RIQUSILOSA-N > C50H92N28O23S2 > 1517.58 > 1516.633153682 > 14 > 195 > 3.5433146471687293 > 65.61315644637688 > 0 > 14 > 0 > 0 > (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; (3S)-3,6-diamino-N-{[(2S,5S,8E,11S,15S)-15-amino-11-[(4R)-2-amino-3,4,5,6-tetrahydropyrimidin-4-yl]-8-[(carbamoylamino)methylidene]-2-methyl-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentaazacyclohexadecan-5-yl]methyl}hexanamide; bis(sulfuric acid) > -3.23 > -11.191733280524872 > -2.65 > 1 > 4 > 4 > 3 > 10.93815355188855 > 10.622466742093017 > 10.30216585333644 > 378.41999999999985 > 162.20489999999998 > 19 > 0 > 1.48e+00 g/l > ENTA > 0 > DBSALT000443 > Capreomycin sulfate > DB00314 > Capreomycin > 1405-37-4 > 9H8D3J7V21 $$$$