68861 -OEChem-10051722033D 48 51 0 1 0 0 0 0 0999 V2000 -4.3676 -0.0661 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 -1.4160 -1.1024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5218 -1.8842 -1.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.2992 0.8891 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0829 0.7813 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2539 -0.0939 0.1687 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2862 1.3515 0.0904 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0444 1.6805 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -0.8327 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4256 1.0260 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 0.2824 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -0.3766 2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 1.4171 1.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 1.8627 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2637 -1.4727 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 -0.0047 0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 2.0522 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.7372 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.0283 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 -1.6958 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 0.2946 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -1.8871 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -1.0267 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -0.0808 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1537 2.2132 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7793 1.7447 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.7005 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0207 -1.6866 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6907 -1.2035 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 1.7841 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7838 0.6601 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.2519 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 0.3367 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 1.8725 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 2.2320 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 1.0102 2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 2.8152 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 1.1593 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -2.2566 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4321 -1.5927 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.7976 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 2.4424 -1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1842 0.0205 0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9034 -0.4925 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6347 -1.7021 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 0.8641 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3525 -2.5325 -0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -2.5209 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 43 1 0 0 0 0 2 23 2 0 0 0 0 3 20 3 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 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 39 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > DB09123 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AZFLJNIPTRTECV-FUMNGEBKSA-N/SDF?record_type=3d > [H][C@@]12CC[C@@](O)(CC#N)[C@@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@]21[H] > InChI=1S/C20H25NO2/c1-19-8-6-16-15-5-3-14(22)12-13(15)2-4-17(16)18(19)7-9-20(19,23)10-11-21/h12,17-18,23H,2-10H2,1H3/t17-,18+,19+,20-/m1/s1 > AZFLJNIPTRTECV-FUMNGEBKSA-N > C20H25NO2 > 311.425 > 311.188529049 > 3 > 48 > 35.40287858877372 > 1 > 1 > 0 > 1 > 2-[(10S,11S,14R,15S)-14-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1,6-dien-14-yl]acetonitrile > 3.37 > 2.3128524966666664 > -3.61 > 0 > 4 > 0 > 19.07162056181955 > 13.782008931749019 > -3.3315483145965494 > 61.09 > 90.19099999999999 > 1 > 1 > 7.61e-02 g/l > dienogest > 0 $$$$