14708 -OEChem-10051719373D 54 58 0 1 0 0 0 0 0999 V2000 -5.4368 1.2454 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 1.0222 0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 1.8107 0.3719 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5728 -0.3372 0.1742 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.6997 0.3135 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0493 0.5778 -0.2633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9803 -0.9475 -0.2123 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0857 0.2775 0.1551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4051 0.0894 -0.3134 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4800 0.4784 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1872 1.7760 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 1.6216 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 -1.2718 0.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4609 -1.7721 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -2.2456 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8027 -1.0372 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 -2.4686 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2852 1.2744 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1435 0.5705 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 0.0859 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -1.5764 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 0.9560 1.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7289 0.9325 0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -0.3620 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 -0.5905 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0184 -1.0639 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 0.3168 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 1.8773 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 2.7105 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 1.7379 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 2.4581 0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -1.1633 1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -2.5993 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 -2.1954 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -3.1047 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -2.2240 1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4621 -1.2547 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3188 -1.3984 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -3.3717 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 -2.6668 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 1.5032 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 2.1826 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 0.4536 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7854 -0.2338 -2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 1.5141 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 -0.0724 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -0.6949 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 1.0430 -2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -1.9251 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -2.3834 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 0.7930 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 0.4437 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 2.0354 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 1.0112 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 16 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 M END > DB01514 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGLLOUBXMOGLDQ-IVEVATEUSA-N/SDF?record_type=3d > [H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])CC3=NON=C3C[C@]12C > InChI=1S/C20H30N2O2/c1-18-11-17-16(21-24-22-17)10-12(18)4-5-13-14(18)6-8-19(2)15(13)7-9-20(19,3)23/h12-15,23H,4-11H2,1-3H3/t12-,13+,14-,15-,18-,19-,20-/m0/s1 > RGLLOUBXMOGLDQ-IVEVATEUSA-N > C20H30N2O2 > 330.4644 > 330.230728214 > 3 > 54 > 3.1098117206067e-08 > 37.94450060542858 > 1 > 1 > 0 > 1 > (1S,2S,10S,13R,14S,17S,18S)-2,17,18-trimethyl-6-oxa-5,7-diazapentacyclo[11.7.0.0^{2,10}.0^{4,8}.0^{14,18}]icosa-4,7-dien-17-ol > 4.30 > 2.9658172606666664 > -4.08 > 0 > 0 > 5 > 0 > -0.505480492300719 > 59.150000000000006 > 93.05709999999999 > 0 > 1 > 2.77e-02 g/l > biotin > 0 $$$$