222757 -OEChem-01121816103D 56 60 0 1 0 0 0 0 0999 V2000 7.3485 1.4017 0.5749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4231 -0.1741 -0.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 0.8128 1.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 0.6819 0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4566 -0.7268 -0.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9406 -0.7928 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2731 0.1847 -0.8909 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5172 0.3981 0.0251 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4027 1.6520 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 -1.6385 0.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8626 1.6153 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7335 -0.9639 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -2.1994 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7533 1.2100 1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 0.1033 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 -2.2254 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1177 -1.0580 -0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 1.1377 -1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -1.1321 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 1.0471 -1.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -0.0854 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 0.3222 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.1916 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 1.1198 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0443 -0.8534 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 0.9974 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 -0.9756 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2339 -0.0502 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 -0.9814 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.4948 1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -0.1639 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7547 0.3106 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 1.3902 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 2.6760 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3873 -2.6567 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -1.7022 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4943 2.0876 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 2.2441 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -0.8560 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4369 -1.5704 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8987 -2.9363 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 -2.5032 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 2.2110 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 1.2925 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1979 0.5710 2.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 -2.2169 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -3.1660 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2687 1.1014 0.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 2.0338 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7718 -2.0192 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.8665 -1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8104 1.9416 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 -1.5935 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2692 1.7183 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8917 -1.7929 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3154 -0.1458 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 48 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 28 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > DB13953 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UYIFTLBWAOGQBI-BZDYCCQFSA-N/SDF?record_type=3d > [H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(=O)C5=CC=CC=C5)=CC=C4[C@@]3([H])CC[C@]12C > InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20-,21-,22+,23+,25+/m1/s1 > UYIFTLBWAOGQBI-BZDYCCQFSA-N > C25H28O3 > 376.488 > 376.203844762 > 2 > 56 > 44.06726637944713 > 1 > 1 > 0 > 0 > (1S,3aS,3bR,9bS,11aS)-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl benzoate > 5.25 > 5.710502062666668 > -6.30 > 0 > 5 > 0 > 19.37769223665565 > -0.8839970966070586 > 46.53 > 109.72669999999994 > 3 > 0 > 1.89e-04 g/l > estradiol benzoate > 0 $$$$