72301 -OEChem-10051722403D 51 54 0 1 0 0 0 0 0999 V2000 4.5941 -1.3875 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7035 2.0772 0.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -0.2287 -0.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 0.9178 -0.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -1.3991 -0.1322 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.3256 -0.1941 0.4028 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3496 1.0406 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 -2.6248 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8361 -0.1952 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 -1.4642 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7202 -2.6330 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -1.3712 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 0.9995 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 -0.2081 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6061 0.9509 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.2294 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8864 -1.3651 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 2.1611 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9895 0.9445 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -0.2107 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6564 0.9339 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 2.1275 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.6525 1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2014 2.2468 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 0.1275 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 0.6363 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1802 -0.1578 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 1.9524 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.1264 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -2.7059 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1927 -3.5094 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -2.3087 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 -1.6431 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -3.5023 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5785 -2.7374 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 1.8614 0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -2.2698 -0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 3.0985 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 3.0373 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 -2.6496 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -1.6323 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6048 -0.9241 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 2.2926 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8829 1.4316 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7527 3.1901 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -0.5690 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.1515 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5446 0.0699 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4527 1.3992 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 -0.3546 -1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 0.6500 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 22 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 M END > DB12093 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AEQDJSLRWYMAQI-KRWDZBQOSA-N/SDF?record_type=3d > COC1=CC=C2C[C@@H]3N(CCC4=CC(OC)=C(OC)C=C34)CC2=C1OC > InChI=1S/C21H25NO4/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-/m0/s1 > AEQDJSLRWYMAQI-KRWDZBQOSA-N > C21H25NO4 > 355.434 > 355.178358289 > 5 > 51 > 39.9687029744724 > 1 > 0 > 0 > 1 > (12bS)-3,4,10,11-tetramethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene > 3.09 > 3.1479747203333344 > -4.16 > 0 > 4 > 0 > 5.344725834166826 > 40.160000000000004 > 101.35549999999998 > 4 > 1 > 2.46e-02 g/l > tetrahydropalmatine > 0 $$$$