31703 -OEChem-10051719273D 68 72 0 1 0 0 0 0 0999 V2000 2.0740 1.0066 -0.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 1.6508 -0.9185 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0349 -1.3652 1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 3.8110 0.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6655 1.6386 -1.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -3.3821 0.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3431 -3.1472 -1.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -5.0617 0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 2.0022 -1.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 -2.8543 1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 2.5221 -0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 4.5645 1.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.0585 -1.1691 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6363 -2.0367 -0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6414 -1.0601 -1.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -2.6820 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.4430 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 -1.7139 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 2.0178 -0.8265 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6963 3.3367 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 3.2687 1.3003 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8397 2.8189 1.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8949 1.5046 0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8554 0.4001 -0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 -3.1074 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 -2.1281 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -0.0182 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2784 -1.2832 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3253 1.0525 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8228 -4.1223 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 0.8870 -0.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -1.7429 0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 0.4269 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7686 -0.8424 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 1.2717 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 -1.2675 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9775 0.8442 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1362 -0.4226 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 3.5973 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 0.5128 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 -1.6100 -2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -0.6387 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -3.1375 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -3.4710 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 2.2096 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.5626 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1429 4.1454 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 2.5354 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 2.6903 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3927 0.7187 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 -1.8973 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3183 0.0691 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8391 1.7280 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 0.9770 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 4.8678 2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 5.2687 1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 -4.6756 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 -3.6319 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5329 3.6195 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 1.9442 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -3.9798 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -2.2504 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 -4.5844 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8431 1.4929 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1186 -0.7531 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 3.8323 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0938 4.4757 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 3.3596 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 22 1 0 0 0 0 4 59 1 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 25 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 35 1 0 0 0 0 11 39 1 0 0 0 0 12 21 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 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 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 29 1 0 0 0 0 23 50 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 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > DB00997 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AOJJSUZBOXZQNB-TZSSRYMLSA-N/SDF?record_type=3d > COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(=O)CO)C(O)=C1C2=O > InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1 > AOJJSUZBOXZQNB-TZSSRYMLSA-N > C27H29NO11 > 543.5193 > 543.174060775 > 12 > 68 > 0.9074815744635404 > 54.62081836750586 > 0 > 6 > 0 > 0 > (8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 1.41 > 0.5427175132460227 > -2.67 > 0 > 1 > 5 > 1 > 9.41094501738068 > 8.009651985429558 > 10.028287439881966 > 206.07 > 134.59369999999996 > 5 > 0 > 1.18e+00 g/l > tetrahydrofolic acid > 0 $$$$