5360621 -OEChem-03111918243D 60 65 0 1 0 0 0 0 0999 V2000 0.6167 -1.2469 -0.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 -0.1274 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -3.9135 0.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2661 0.8879 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0881 -2.3243 -0.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0097 -2.6584 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 -0.1375 -1.1612 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3787 2.3558 -0.1336 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8809 2.5903 1.5686 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 2.1004 -1.0253 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1641 0.6333 -0.6734 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5357 1.8496 0.1886 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6743 0.2223 -0.7334 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0928 1.8460 0.3277 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7988 0.7838 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 -0.5955 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6353 0.5533 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 1.0658 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 0.8239 0.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8468 -0.6955 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 1.8519 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7853 -1.6324 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 1.3629 1.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 2.3921 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 -1.9472 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -2.8788 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 -3.0355 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 -0.0538 0.0018 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9859 -1.4455 -0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3258 -1.4235 -0.7762 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2212 -0.2916 -0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4513 1.0219 -0.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2275 2.0661 0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.7754 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 0.5228 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 2.7030 0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 1.6165 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -0.1109 -2.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5808 0.7227 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 0.3829 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 0.1359 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6284 1.3905 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7116 1.7124 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2534 2.2973 2.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.4249 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 1.5168 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 3.1845 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3836 2.7634 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0562 -2.0855 1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5362 -4.0006 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 0.2529 -1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -1.8433 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -1.3420 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -3.6029 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 -0.5458 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 1.4164 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 -1.9802 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -2.6679 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8681 -0.9414 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9044 3.0390 0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 26 1 0 0 0 0 3 54 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 57 1 0 0 0 0 6 30 1 0 0 0 0 6 58 1 0 0 0 0 7 31 1 0 0 0 0 7 59 1 0 0 0 0 8 33 1 0 0 0 0 8 60 1 0 0 0 0 9 33 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 M END > DB06409 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNJCUHZOSOYIEC-GAROZEBRSA-N/SDF?record_type=3d > [H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4O > InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2-5,10-11,13,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22+,23-/m0/s1 > GNJCUHZOSOYIEC-GAROZEBRSA-N > C23H27NO9 > 461.4618 > 461.168581467 > 10 > 60 > 45.09926450060078 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid > 0.13 > -2.984808680547954 > -1.70 > 0 > 6 > 0 > 10.25139894662012 > 2.874722856398239 > 9.121232172585028 > 149.15 > 112.40309999999997 > 3 > 1 > 9.19e+00 g/l > (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid > 0 $$$$