101970 -OEChem-08311818363D 60 63 0 1 0 0 0 0 0999 V2000 -2.1401 0.0545 1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6177 2.5924 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 1.4791 -0.8316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7991 0.5295 -0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 0.0650 1.6359 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 -0.1419 1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 0.2166 -0.2249 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0135 -1.0155 0.1147 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4148 -0.9541 -0.5155 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2050 -0.2071 0.4406 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1573 0.3188 0.0071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8866 -2.1915 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -1.7534 0.2377 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1628 1.4522 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 0.4327 -0.5348 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2196 -2.2255 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2487 1.5528 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.4304 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6378 -2.1441 -0.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -0.9029 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3978 0.6040 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 -2.2536 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 0.7025 -2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 1.5847 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4686 -1.0134 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7013 0.2828 0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4868 1.4790 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 0.1697 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0412 0.2749 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1035 0.5812 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1665 -1.0603 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -0.9031 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2322 0.2296 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -2.3748 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 -3.1159 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4685 -2.2438 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 1.4051 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 2.3680 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -3.1018 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2575 -2.3879 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 1.4388 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 0.3453 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 -0.2897 -2.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6173 -2.1373 -1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -3.0518 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3691 -2.2160 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.6941 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1903 -3.3059 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 -0.6420 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 1.6984 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 0.6487 -2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -0.0185 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 2.5841 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -1.9759 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.9535 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 -0.7431 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9577 2.3480 1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9676 -0.0504 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 1.6384 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0867 0.3722 -0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 17 2 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 2 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DB14625 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RZAMUHXEOMZXET-ABQXZQTJSA-N/SDF?record_type=3d > C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O > InChI=1S/C24H30O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-22(15,3)21(17)19(27)11-23(18,4)24(13,29)20(28)12-30-14(2)25/h7-8,10,13,17-18,21,29H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,21+,22-,23-,24-/m0/s1 > RZAMUHXEOMZXET-ABQXZQTJSA-N > C24H30O6 > 414.498 > 414.204238686 > 5 > 60 > 44.171868125311484 > 1 > 1 > 0 > 1 > 2-[(1R,2S,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-2,9a,11a-trimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 2.48 > 2.4646024146666656 > -4.39 > 0 > 4 > 0 > 16.208784320721612 > 12.45987989666456 > -3.909707324028205 > 97.74 > 111.19119999999998 > 4 > 1 > 1.68e-02 g/l > 2-[(1R,2S,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-2,9a,11a-trimethyl-7,10-dioxo-2H,3H,3aH,3bH,4H,5H,9bH,11H-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate > 0 $$$$