115212 -OEChem-10061700063D 63 67 0 1 0 0 0 0 0999 V2000 -4.4179 -3.0352 -2.5851 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 -0.6534 0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 -0.4945 -0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 3.9696 1.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8008 -4.6000 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1553 -3.0435 2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2207 -1.4780 -0.9886 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 2.8723 1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5699 3.9805 -1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 4.2695 -2.8273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 -2.5378 -1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7957 1.6832 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 3.0522 0.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4701 0.6252 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2482 1.6871 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 2.9838 1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 0.6575 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 1.7811 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 -1.0045 -0.7089 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1384 -2.5309 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6241 -3.2013 0.4314 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8986 -2.5534 0.9777 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7351 -1.0304 1.0448 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8191 -0.4255 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 3.6237 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0251 1.7800 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 -0.4132 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8069 0.6880 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0411 -0.3459 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 3.7322 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -1.5704 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2668 0.7156 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 -1.5444 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0797 -0.4413 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 -2.6347 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4643 -0.4284 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6370 -2.6178 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2391 -1.5168 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 0.8283 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 1.7345 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3269 1.3773 1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2185 2.9449 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 3.9110 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -0.5718 -1.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 -2.9255 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -3.1096 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 -2.8242 0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 -0.7630 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 4.8034 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 0.7414 1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8268 -0.5502 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -0.6715 2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 4.3965 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 2.7522 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 -4.7158 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2216 -4.0120 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 -1.1885 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 2.6789 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -3.5048 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 0.4180 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 3.6316 -3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2425 -3.4640 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -1.5061 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 49 1 0 0 0 0 5 21 1 0 0 0 0 5 55 1 0 0 0 0 6 22 1 0 0 0 0 6 56 1 0 0 0 0 7 24 1 0 0 0 0 7 57 1 0 0 0 0 8 26 1 0 0 0 0 8 58 1 0 0 0 0 9 25 2 0 0 0 0 10 30 1 0 0 0 0 10 61 1 0 0 0 0 11 31 2 0 0 0 0 12 32 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 36 2 0 0 0 0 35 37 1 0 0 0 0 35 59 1 0 0 0 0 36 38 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > DB06420 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CIDNKDMVSINJCG-GKXONYSUSA-N/SDF?record_type=3d > C[C@@H]1O[C@@H](O[C@H]2C[C@@](O)(CC3=C2C(O)=C2C(=O)C4=CC=CC=C4C(=O)C2=C3O)C(=O)CO)[C@H](I)[C@H](O)[C@H]1O > InChI=1S/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25-,26-/m0/s1 > CIDNKDMVSINJCG-GKXONYSUSA-N > C26H25IO11 > 640.379 > 640.04416 > 11 > 63 > 55.55456976681561 > 0 > 6 > 0 > 0 > (7S,9S)-7-{[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 2.16 > 2.647542398999999 > -3.08 > 0 > 5 > 0 > 9.845566468064563 > 8.049667963826677 > -3.3298697473633148 > 191.04999999999995 > 139.2415 > 4 > 0 > 5.27e-01 g/l > annamycin > 0 $$$$