11554979 -OEChem-12152013053D 71 73 0 1 0 0 0 0 0999 V2000 3.8011 -0.5623 0.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 -0.4628 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.6390 -1.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3654 -0.7424 2.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 -0.7710 1.3151 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3078 2.3048 -2.6206 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9427 2.4455 -1.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 3.1984 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -2.5387 -1.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -2.1263 -0.5772 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7434 0.1663 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0804 1.3215 2.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3858 1.5222 1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 -0.8609 2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 -0.3193 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1263 -1.0346 -0.7912 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9910 -1.9598 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 -3.0217 -1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6437 0.1692 -1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 -1.8027 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3146 -2.0678 0.7522 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5143 -4.0461 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 -3.6916 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3015 -1.1347 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9108 -1.5802 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7151 -2.0050 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 -0.0918 1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 1.7166 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 2.1065 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 2.4830 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5895 2.0956 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 2.8486 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 2.4614 -1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8478 2.5031 1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7977 2.8379 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1991 1.7706 1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0873 1.3589 3.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 2.0940 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2679 1.6948 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 -0.4294 3.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 -1.6125 2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1868 -1.3731 1.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8245 -1.6189 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 -2.7490 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3599 -1.3840 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -3.3017 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 -0.1354 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3845 0.9767 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0774 -1.3537 -1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -1.0200 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3931 -3.0934 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4906 -4.4664 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 -4.8868 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 -3.5928 -3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8301 -4.2402 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8939 -4.4392 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.9936 1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2355 -1.6742 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9606 -0.6899 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8652 -2.7370 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4502 -2.7841 2.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -2.1079 2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5460 0.3419 1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8123 0.7167 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 1.7994 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 3.1399 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 2.9674 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 1.4869 1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 3.0895 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7453 2.1552 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 3.4216 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 25 2 0 0 0 0 6 28 2 0 0 0 0 7 33 1 0 0 0 0 7 70 1 0 0 0 0 8 35 1 0 0 0 0 8 71 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 46 1 0 0 0 0 10 20 1 0 0 0 0 10 25 1 0 0 0 0 10 60 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > DB16112 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ANXXSWNMHQHOQC-DJNXLDHESA-N/SDF?record_type=3d > CC1=CC(O)=C(O)C=C1C(=O)OC[C@H](CNC(C)(C)CNC(=O)C1CCOC1)OC(=O)C1(C)CC1 > InChI=1S/C25H36N2O8/c1-15-9-19(28)20(29)10-18(15)22(31)34-13-17(35-23(32)25(4)6-7-25)11-27-24(2,3)14-26-21(30)16-5-8-33-12-16/h9-10,16-17,27-29H,5-8,11-14H2,1-4H3,(H,26,30)/t16?,17-/m0/s1 > ANXXSWNMHQHOQC-DJNXLDHESA-N > C25H36N2O8 > 492.569 > 492.247166127 > 7 > 71 > 0.9441903218274834 > 51.755820241153444 > 1 > 4 > 0 > 0 > (2S)-3-({2-methyl-1-[(oxolan-3-yl)formamido]propan-2-yl}amino)-2-(1-methylcyclopropanecarbonyloxy)propyl 4,5-dihydroxy-2-methylbenzoate > 1.47 > 1.9126165035137361 > -3.91 > 1 > 1 > 3 > 1 > 12.570919262483873 > 9.016608912965024 > 8.414577606196023 > 143.42000000000002 > 127.27119999999998 > 13 > 1 > 6.07e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$