53785275 -OEChem-02242011173D 66 70 0 1 0 0 0 0 0999 V2000 -7.6184 -0.3869 1.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 -1.5762 -0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2879 0.3909 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 -2.8236 1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3628 -1.6104 1.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1252 1.2718 1.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0888 3.3189 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 2.5744 -1.8002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2431 -0.2983 0.6657 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3999 0.8923 0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8955 0.6203 0.2279 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6744 0.3130 0.5803 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5608 -0.6103 -0.6678 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9439 -1.5136 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9678 2.0850 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 -1.8337 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4654 1.7595 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 1.8157 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9297 -0.6963 2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -0.8778 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5803 1.5382 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 0.1585 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2112 0.3522 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 -2.1300 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 -0.0938 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 -2.3648 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -1.3484 -0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6475 0.3846 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -0.8268 -0.0431 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1183 -1.6784 0.2864 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1283 -0.8938 1.1242 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4064 0.4821 0.5181 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1041 1.1943 0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3618 2.4116 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 1.0684 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6101 0.4090 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -0.3487 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2763 -1.3325 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4939 -2.3952 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 3.0217 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 2.2028 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3118 -2.6313 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 -2.2545 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7373 1.8452 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0829 2.4891 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 2.7292 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 2.0058 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 0.1159 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8895 -0.9932 2.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 -1.5484 2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3624 1.6467 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 2.2964 -0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4252 0.1534 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -2.9488 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9079 0.7353 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -3.3455 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0337 0.4131 -2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 -0.6155 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -2.0493 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 -0.8013 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0435 0.3814 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 1.4986 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 -2.5157 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6835 -1.7283 0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5684 1.3764 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 4.1259 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 53 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 30 1 0 0 0 0 4 63 1 0 0 0 0 5 31 1 0 0 0 0 5 64 1 0 0 0 0 6 32 1 0 0 0 0 6 65 1 0 0 0 0 7 34 1 0 0 0 0 7 66 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 23 28 3 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 M END > DBMET03018 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DYBBEZHAELJFKW-RYOJVZDYSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3 > InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1 > DYBBEZHAELJFKW-RYOJVZDYSA-N > C26H32O8 > 472.534 > 472.20971799 > 8 > 66 > 0.021301739004618576 > 50.19911780923178 > 1 > 5 > 0 > 1 > (2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.68 > 1.9495595326666666 > -4.24 > 0 > -1 > 5 > -1 > 12.216821230699379 > 3.3003292474844717 > -1.6628733311921795 > 136.68 > 119.38629999999998 > 3 > 1 > 2.73e-02 g/l > (2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$