107765 -OEChem-10051719353D 65 70 0 1 0 0 0 0 0999 V2000 0.5308 2.1236 0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2952 1.7137 0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -1.0340 -2.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 4.0356 0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -3.0602 0.6374 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4138 -1.2424 -0.4613 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8136 -0.3025 0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3430 0.6798 -0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1794 0.8492 0.9163 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9702 -1.8594 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -0.7191 0.1615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6054 -2.2512 -0.6017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1493 -0.4491 -1.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 0.7255 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -1.0677 2.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 0.4540 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 -1.5128 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 -0.9520 -0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0329 -2.2726 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0692 -0.0823 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8063 1.8072 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 0.1872 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -4.2441 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -2.2848 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.7979 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7903 2.6975 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 2.9983 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 2.1773 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 0.4497 1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 1.6376 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 0.8468 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -2.5039 0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -2.5289 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2377 -0.7694 1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -2.9315 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -1.1250 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 -0.0747 -2.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 1.6204 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 0.7816 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -1.4243 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -0.3992 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 -1.4838 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8383 -2.0767 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 -1.9336 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -2.8992 2.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -0.1132 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0505 1.0929 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -4.8900 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5836 -4.0053 0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 -4.8426 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -3.1491 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8873 -2.4286 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -2.3454 0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9536 0.4392 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7331 -1.9459 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 3.1198 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 3.4076 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 3.6538 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7477 2.8514 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 0.6452 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1963 -0.4286 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 4.1957 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5541 1.4698 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 2.5533 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 1.7966 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 62 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 22 29 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 2 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > DB01450 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BRTSNYPDACNMIP-FAWZKKEFSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC > InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1 > BRTSNYPDACNMIP-FAWZKKEFSA-N > C25H35NO4 > 413.5497 > 413.256608613 > 5 > 65 > 0.9919007725609372 > 46.346363593446824 > 1 > 2 > 0 > 1 > (1S,2R,6S,14R,15R,16R)-16-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol > 2.98 > 2.662896628949819 > -3.56 > 0 > 1 > 6 > 1 > 14.69464394023519 > 10.238543143051125 > 9.125503156081715 > 62.160000000000004 > 115.55160000000001 > 4 > 1 > 1.14e-01 g/l > tetrahydrofolic acid > 0 $$$$