30323 -OEChem-10051719213D 67 71 0 1 0 0 0 0 0999 V2000 2.2517 0.7313 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4607 1.2284 -0.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -1.6787 1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 3.3192 0.4251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.5169 -1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -3.4227 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2652 -3.5777 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 2.0391 -1.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -2.7393 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3454 2.7178 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 4.2360 1.9354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7316 -0.1993 -1.1496 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6223 -2.3404 -0.1175 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6925 -1.3827 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 -2.8957 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.6091 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 -1.8594 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.6822 -0.8285 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0183 3.0196 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 2.9280 1.2829 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1209 2.3859 1.1386 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0964 1.0596 0.3645 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7078 0.3005 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -3.4765 -0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1848 -2.1871 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 -0.0318 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 -1.2766 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4966 0.5151 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -4.4831 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 0.9419 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -1.6458 0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 0.5723 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6954 -0.6767 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5073 1.4826 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 -1.0158 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 1.1407 0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0331 -0.1058 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 3.7871 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 0.2486 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -1.9297 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -1.0269 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 -3.3350 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 -3.6846 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 1.8807 -1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9683 3.3136 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 3.7903 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 2.2380 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 2.2426 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 0.3148 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 -2.1869 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4297 -0.4725 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0541 1.1474 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 0.4165 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 4.6000 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 4.9000 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 -4.0053 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7299 -5.0036 0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -5.2300 0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 3.0709 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.7673 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -4.0666 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1999 -1.9812 1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6164 1.8406 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0353 -0.3696 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9131 4.0859 0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6843 4.6380 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 3.5085 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 21 1 0 0 0 0 4 59 1 0 0 0 0 5 23 1 0 0 0 0 5 60 1 0 0 0 0 6 25 1 0 0 0 0 6 61 1 0 0 0 0 7 24 2 0 0 0 0 8 30 2 0 0 0 0 9 31 2 0 0 0 0 10 34 1 0 0 0 0 10 38 1 0 0 0 0 11 20 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 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 28 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 34 36 2 0 0 0 0 35 37 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > DB00694 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/STQGQHZAVUOBTE-VGBVRHCVSA-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(C)=O)C(O)=C1C2=O > InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1 > STQGQHZAVUOBTE-VGBVRHCVSA-N > C27H29NO10 > 527.5199 > 527.179146153 > 11 > 67 > 0.9074854180538656 > 53.70351908167644 > 0 > 5 > 0 > 0 > (8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione > 1.68 > 1.3599876019072517 > -2.93 > 0 > 1 > 5 > 1 > 9.411001216867042 > 8.009663908260505 > 10.028457797895692 > 185.84 > 132.89149999999998 > 4 > 0 > 6.27e-01 g/l > biotin > 0 $$$$