71748973 -OEChem-02211813313D 63 66 0 1 0 0 0 0 0999 V2000 -3.7190 -0.5393 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 0.8862 -1.5853 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 2.2649 -0.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9625 3.0766 -0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6541 0.0511 1.7775 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 -2.4754 1.8259 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5087 -2.9524 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 0.0967 -0.5308 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 3.0187 2.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 1.6017 0.3242 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4468 1.7341 -0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8670 0.1364 0.5907 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2661 0.8034 -0.4774 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6017 -0.6901 0.7824 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7125 -0.3545 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 0.2787 -0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -1.2534 1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -2.4997 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -1.1248 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2134 -2.3280 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 0.6893 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 1.3401 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -0.1445 -0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 -2.1519 0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 1.1189 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 1.5738 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 1.3213 -2.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 -1.1869 -0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9921 -3.5114 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 2.8765 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 -2.3595 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -3.5283 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9444 4.2318 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 2.1035 1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8701 1.5327 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4754 -0.2628 -0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 1.1448 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 -0.4569 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7429 -0.7106 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -1.5550 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -2.9429 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -3.2295 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 1.3593 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2249 2.2231 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -0.6748 0.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 1.8554 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 1.6096 -2.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5821 3.2758 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1238 0.3949 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2948 0.7492 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 1.5802 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.9702 -2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6862 -0.3238 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 -4.4420 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 3.7218 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 2.8864 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9594 -2.3536 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 -4.4485 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9251 -3.4321 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7464 2.2114 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3196 5.1231 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6991 4.2153 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 4.3211 2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 10 1 0 0 0 0 3 46 1 0 0 0 0 4 11 1 0 0 0 0 4 48 1 0 0 0 0 5 12 1 0 0 0 0 5 49 1 0 0 0 0 6 24 1 0 0 0 0 6 59 1 0 0 0 0 7 24 2 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DBMET01956 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XJHAOJJEVSPMBA-QMDPOKHVSA-N/SDF?record_type=3d > [H]N(C)CCCN1C2=CC=CC=C2CCC2=CC(O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=CC=C12 > InChI=1S/C24H30N2O7/c1-25-11-4-12-26-17-6-3-2-5-14(17)7-8-15-13-16(9-10-18(15)26)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h2-3,5-6,9-10,13,19-22,24-25,27-29H,4,7-8,11-12H2,1H3,(H,30,31)/t19-,20-,21+,22-,24+/m0/s1 > XJHAOJJEVSPMBA-QMDPOKHVSA-N > C24H30N2O7 > 458.5042 > 458.205301324 > 9 > 63 > 48.99165682910817 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid > 0.58 > -0.8277329960113716 > -2.42 > 1 > 4 > 0 > 12.219323916481013 > 2.9970167993496215 > 10.015968325357605 > 131.72 > 119.30359999999997 > 7 > 1 > 1.76e+00 g/l > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-({2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-yl}oxy)oxane-2-carboxylic acid > 0 $$$$