331783 -OEChem-09261912143D 68 72 0 1 0 0 0 0 0999 V2000 -0.7108 -0.6801 -1.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -0.0396 2.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.4986 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 3.6623 -1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 0.4569 2.0426 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3665 -1.7639 -1.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 -4.4655 1.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 4.5146 0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -0.2030 -0.1776 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9826 0.4125 0.8423 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8790 1.0395 -0.6987 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6811 2.0976 0.4071 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8023 1.9423 0.7732 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2541 -0.1251 0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -1.3550 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2929 0.7515 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 -0.7135 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0012 3.4887 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 -0.0716 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -2.6221 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -1.1339 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0408 -1.2634 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3614 0.8983 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 0.3422 -2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5805 -0.6291 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3346 -1.2211 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -3.6674 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5112 -2.1792 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 0.6336 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 0.0773 -2.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4449 5.8685 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 4.3063 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -3.4459 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 0.2230 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 0.4571 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0514 -2.3567 -3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 -5.7349 1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 1.4221 -1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 1.8467 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 2.4250 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 0.4214 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 3.4664 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -2.8360 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -0.1697 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 -1.7008 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2371 1.2324 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 0.2222 -3.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6127 -0.6429 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -4.6255 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1589 -2.0020 2.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4966 0.7506 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 -0.2431 -3.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 5.9194 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4848 6.1533 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 6.5504 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 5.1348 2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 4.3034 2.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 3.3812 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8946 0.0174 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5351 -0.5614 2.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 0.9377 3.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7912 1.0565 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -3.2140 -3.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 -2.7388 -3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6616 -1.6165 -3.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -6.4268 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -6.1364 1.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4117 -5.6946 0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 35 1 0 0 0 0 6 26 1 0 0 0 0 6 36 1 0 0 0 0 7 33 1 0 0 0 0 7 37 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 19 25 2 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 28 2 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 24 30 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 27 33 2 0 0 0 0 27 49 1 0 0 0 0 28 33 1 0 0 0 0 28 50 1 0 0 0 0 29 34 2 0 0 0 0 29 51 1 0 0 0 0 30 34 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > DB15495 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DAPAQENNNINUPW-IDAMAFBJSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)[C@@]12OC3=C(C(OC)=CC(OC)=C3)[C@]1(O)[C@H](O)[C@@H]([C@H]2C1=CC=CC=C1)C(=O)N(C)C > InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1 > DAPAQENNNINUPW-IDAMAFBJSA-N > C29H31NO7 > 505.567 > 505.210052342 > 7 > 68 > 53.71169804966844 > 1 > 2 > 0 > 0 > (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-N,N-dimethyl-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(8),9,11-triene-4-carboxamide > 3.53 > 2.388531542000001 > -4.46 > 1 > 5 > 0 > 14.069047812789591 > 11.626749974271549 > -1.6799182067995726 > 97.69000000000001 > 136.26150000000004 > 6 > 0 > 1.76e-02 g/l > (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide > 0 $$$$