114976 -OEChem-10251915273D 65 70 0 1 0 0 0 0 0999 V2000 -1.5946 -1.7965 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -2.5598 0.4213 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -1.9100 -0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -2.7755 0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 3.4148 0.4468 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 1.1631 -0.4626 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8990 0.5358 0.7157 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7356 -1.2560 0.1064 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4479 -0.8940 1.0478 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8688 -0.1996 0.3432 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3805 1.2240 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8171 2.5333 -0.7279 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1320 0.2379 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 -1.1935 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 1.4427 1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 0.2751 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.5417 -0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3436 2.3815 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 2.8899 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 1.1385 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 -1.0345 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4053 0.3484 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -0.4954 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 0.7014 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8676 -1.4929 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -3.5382 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7117 -0.5995 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2552 0.8076 1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5397 1.6141 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 -0.4210 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -0.9857 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.2287 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 1.9081 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9102 1.6771 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 3.0377 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5105 0.6561 -2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 0.2017 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 -1.7455 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8686 -1.7200 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 1.4424 2.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 1.0474 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3966 2.3213 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9144 3.2724 -0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 2.9734 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 3.5225 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 4.3332 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4872 0.3821 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.4282 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.4929 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9179 1.3334 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -2.4981 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -4.4873 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 -3.4498 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -3.6862 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 -0.9308 -0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1684 1.3150 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 1.5236 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 -0.0459 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 2.3363 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 2.1581 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6476 1.4109 -1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5956 0.2226 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -1.2731 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -0.7969 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -3.2355 0.7423 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 26 1 0 0 0 0 3 17 1 0 0 0 0 3 51 1 0 0 0 0 4 25 1 0 0 0 0 4 65 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 11 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 10 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 17 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 18 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 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 28 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > DBMET00174 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YOYLLRBMGQRFTN-IOMBULRVSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C > InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1 > YOYLLRBMGQRFTN-IOMBULRVSA-N > C25H35NO4 > 413.5497 > 413.256608613 > 5 > 65 > 45.88647008048586 > 1 > 3 > 0 > 1 > (1S,2R,6S,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-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 > 3.19 > 2.3001822872115762 > -4.20 > 0 > 6 > 1 > 14.298035225750237 > 9.796365754933557 > 10.490180324557924 > 70.95 > 114.52560000000003 > 3 > 1 > 2.59e-02 g/l > (1S,2R,6S,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-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 > 0 $$$$