3000226 -OEChem-02062017413D 85 88 0 1 0 0 0 0 0999 V2000 -1.2813 1.9280 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -3.0258 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 1.4292 -1.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0934 -0.9052 -1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -1.4881 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8775 -4.9816 -0.7702 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 -0.9013 -0.1012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0082 0.5248 0.5269 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1844 -1.2595 0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5590 0.9120 0.6851 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5174 -0.1860 0.1094 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7026 -0.1379 -0.4719 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6500 -1.8998 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 1.6265 0.0201 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1522 -1.6063 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4488 1.2196 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3663 -2.5016 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 2.2585 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 0.1565 0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0549 -0.9485 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -0.7763 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8893 -2.2601 -0.7359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1368 -1.4868 1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7931 1.0713 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 2.6342 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3547 1.5261 -0.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9526 -0.9239 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2355 -0.1711 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 1.2913 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5171 -0.9281 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 -4.3845 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 1.7702 0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 -5.0587 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7832 3.2029 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0188 4.3020 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0377 5.6636 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 4.3144 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6849 0.4194 1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3941 -0.1962 -0.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -0.0063 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 -1.9013 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4632 -2.9248 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 2.5461 0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -2.3259 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -1.8224 1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 1.2054 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 2.0112 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -2.5709 -1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 -3.4221 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6918 2.2187 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 3.0790 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 0.2114 1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5151 -1.9038 -1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7217 -0.1475 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 -0.8380 -2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2388 -2.5136 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2098 -1.5688 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 -0.6827 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 -2.4213 2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.1415 2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 1.8524 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8155 1.3501 2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6444 2.8914 1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5946 3.5411 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3885 1.8047 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7137 -1.1448 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -1.8554 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9991 -0.6037 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6946 2.6607 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3418 1.3039 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 1.9005 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 1.4758 1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3929 1.6338 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 1.1682 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -4.7817 2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -4.7751 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 -6.1434 1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -1.3963 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 3.3343 1.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 5.6190 1.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2625 6.3008 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 6.1417 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1527 3.3305 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 4.6706 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5534 4.9838 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 69 1 0 0 0 0 2 22 1 0 0 0 0 2 31 1 0 0 0 0 3 26 1 0 0 0 0 3 70 1 0 0 0 0 4 30 1 0 0 0 0 4 78 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 25 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 28 2 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 35 2 0 0 0 0 34 79 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 83 1 0 0 0 0 37 84 1 0 0 0 0 37 85 1 0 0 0 0 M END > DB02703 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IECPWNUMDGFDKC-MZJAQBGESA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC=C(C)C)C(O)=O > InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1 > IECPWNUMDGFDKC-MZJAQBGESA-N > C31H48O6 > 516.7092 > 516.345089268 > 5 > 85 > -0.9971558830783126 > 59.7645621351772 > 1 > 3 > 0 > 0 > 2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoic acid > 4.97 > 4.4219138163333325 > -5.00 > 1 > -1 > 4 > -1 > 18.892605767976843 > 4.455184945090332 > -0.20032296332015048 > 104.06 > 144.1233 > 6 > 0 > 5.21e-03 g/l > cefazolin sodium > 0 $$$$