23757 -OEChem-08291912263D 51 53 0 1 0 0 0 0 0999 V2000 0.7312 1.8211 -1.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8817 0.9861 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 2.0532 -1.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 1.7100 0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5077 -0.4867 -1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 -4.5786 -0.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4329 -2.2714 -0.3837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 -2.0079 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1242 -1.9475 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7478 -0.6174 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3908 -0.8020 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 0.1127 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7302 0.6656 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7555 0.5250 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 1.3130 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 0.2302 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -1.0521 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 1.6949 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 0.8852 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8006 1.4237 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6872 -0.1136 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -3.5389 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 1.9396 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 1.2075 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8741 -3.5325 -1.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5368 0.9513 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4298 2.1358 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 1.2934 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 -2.9020 0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -2.7252 2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 -2.2183 2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 0.0398 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4309 -0.8091 3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -1.5007 -0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4347 -0.1959 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -2.0892 -0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8431 2.6218 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 2.9024 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -3.2964 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 -2.7879 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 -4.5168 -1.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 1.9938 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 0.1089 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.5823 -3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 1.5179 -3.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1663 2.1414 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 3.0545 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 2.0918 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 1.6798 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 0.2013 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7611 1.6960 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 42 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > DBMET02756 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DPOVAJCRYIUTBD-HNNXBMFYSA-N/SDF?record_type=3d > [H][C@@]1(CCC2=CC(OC)=C(O)C(OC)=C2C2=CC=C(OC)C(=O)C=C12)N=C(C)O > InChI=1S/C21H23NO6/c1-11(23)22-15-7-5-12-9-18(27-3)20(25)21(28-4)19(12)13-6-8-17(26-2)16(24)10-14(13)15/h6,8-10,15,25H,5,7H2,1-4H3,(H,22,23)/t15-/m0/s1 > DPOVAJCRYIUTBD-HNNXBMFYSA-N > C21H23NO6 > 385.416 > 385.152537465 > 7 > 51 > 40.58220293155206 > 1 > 2 > 0 > 1 > N-[(10S)-4-hydroxy-3,5,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid > 1.89 > 2.1356986413333328 > -3.86 > 0 > 3 > 0 > 7.653325634203407 > 5.623292259573584 > 3.109666102722611 > 97.58000000000001 > 107.41499999999998 > 4 > 1 > 5.29e-02 g/l > N-[(10S)-4-hydroxy-3,5,14-trimethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]ethanimidic acid > 0 $$$$