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-2.8396 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 3.2787 -0.4027 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3992 -2.3636 1.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6767 -2.5588 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 -0.8703 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -3.3013 0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 4.0522 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -3.2575 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 2.8475 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 -3.2485 -2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 -1.5270 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3296 -4.3582 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 -4.2536 2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3153 3.1898 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 -2.7462 -2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0509 3.1455 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 4.5678 1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 5.2703 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1145 -1.4041 -0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4669 -0.7727 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -0.6050 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6231 0.0596 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 0.2327 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7289 0.9392 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.9488 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 2.1678 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 0.4557 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 0.8201 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 -1.6847 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0528 0.4304 -2.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -0.5088 -2.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5723 2.2858 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2394 1.2271 -2.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 -0.3747 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -1.4253 2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3949 -2.8304 -2.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -3.8557 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8218 -3.2565 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 -2.5323 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 -3.2509 -0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -4.2582 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -2.2575 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 2.3615 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5929 2.3061 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 3.7534 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0634 -4.1418 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6574 4.8550 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3624 -5.1752 1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 -4.0936 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2737 -3.9145 3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 -5.0040 2.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3838 3.0409 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 2.5951 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 4.2333 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -3.2872 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 2.7598 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 2.2989 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6223 3.7065 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 5.1660 1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 5.2104 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 3.7614 2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 4.9745 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 5.8178 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 5.9827 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 0.2138 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0146 -1.3990 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6770 -0.0076 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -1.5856 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 -0.5402 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4703 1.0389 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 0.8225 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6231 -0.7498 1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3066 1.5152 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 11 1 0 0 0 0 2 33 1 0 0 0 0 3 21 1 0 0 0 0 3 66 1 0 0 0 0 4 30 1 0 0 0 0 4 38 1 0 0 0 0 5 38 2 0 0 0 0 6 43 1 0 0 0 0 6 92 1 0 0 0 0 7 43 2 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 24 30 2 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 34 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 81 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 80 1 0 0 0 0 37 82 1 0 0 0 0 37 83 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 41 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 42 1 0 0 0 0 41 88 1 0 0 0 0 41 89 1 0 0 0 0 42 43 1 0 0 0 0 42 90 1 0 0 0 0 42 91 1 0 0 0 0 M END > DB16117 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CVIJJOARNCQGON-XYQNZYJMSA-N/SDF?record_type=3d > [H][C@@]12OC3=C4C(C[C@H]5N(CC6CC6)CC[C@@]14[C@@]51CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)C(C)(C)C)=CC=C3OC(=O)CCCCC(O)=O > InChI=1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/t24-,25-,30-,32+,33-,34+,35-/m1/s1 > CVIJJOARNCQGON-XYQNZYJMSA-N > C35H49NO7 > 595.777 > 595.350902922 > 7 > 92 > -0.0012071717427251333 > 66.10297576380552 > 0 > 2 > 0 > 0 > 6-{[(1S,2R,6S,14R,15R,16R)-3-(cyclopropylmethyl)-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(12),8,10-trien-11-yl]oxy}-6-oxohexanoic acid > 4.88 > 1.9254696422762543 > -5.32 > 1 > 0 > 7 > 0 > 14.297981260229992 > 3.2959072443545696 > 9.801246805400012 > 105.53000000000003 > 161.0091000000001 > 12 > 0 > 2.88e-03 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$