9893658 -OEChem-10051722573D 78 79 0 1 0 0 0 0 0999 V2000 -1.5480 -3.9994 -1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 -2.0281 -2.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7425 -0.6007 1.5108 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1525 1.9095 0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 0.3090 -1.5764 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 2.3726 3.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 -2.7641 0.7288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 4.5243 0.1079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 -0.1566 2.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 2.4820 -0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -2.2219 2.6433 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -2.6271 -1.0635 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9627 -2.5117 0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 -2.6273 0.6958 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1421 -2.0043 -1.3190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0412 -2.6671 -0.5690 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3370 -1.4739 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 -3.9725 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -1.7308 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5016 -4.0057 -1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -0.0897 0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -0.9156 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -0.1717 0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2357 0.4460 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0908 0.6921 -0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 -4.1644 -2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 1.3641 0.4343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7940 -0.7251 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 1.9536 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 1.8088 2.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 2.4703 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 1.9488 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 2.5705 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -1.9328 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 3.6585 -0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 3.3229 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 3.7914 -1.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 3.2379 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 4.5282 -3.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -2.1121 -1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -1.5608 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 -3.3029 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5826 -2.5972 1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 -0.9462 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 -2.8811 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3833 -1.6264 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3653 -1.5394 -0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -4.0970 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 -4.0511 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -4.8044 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 -1.7711 -1.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -4.3681 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -4.7906 -1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 -3.9186 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5607 -1.4216 -3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4845 -0.4431 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 1.6767 1.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 -5.1486 -3.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -4.2376 -2.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 -3.4572 -3.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3215 -1.1356 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 -1.1967 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.3378 1.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 3.3939 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6598 1.8819 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3663 -1.0887 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 0.3288 3.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3842 1.9161 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 2.6223 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 3.6701 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 3.7850 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1312 3.6601 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 3.3182 -2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6616 5.5556 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 4.0355 -3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3326 4.5754 -3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0908 -1.4983 3.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -3.1680 2.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 55 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 27 1 0 0 0 0 4 36 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 34 2 0 0 0 0 8 35 2 0 0 0 0 9 24 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 68 1 0 0 0 0 11 34 1 0 0 0 0 11 77 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 2 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 56 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 57 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 35 37 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M END > DB13023 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XYFFWTYOFPSZRM-TWNAANEASA-N/SDF?record_type=3d > CO[C@H]1C[C@H](C)CC2=C(N)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O > InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1 > XYFFWTYOFPSZRM-TWNAANEASA-N > C28H39N3O8 > 545.633 > 545.273715228 > 8 > 78 > 56.28486455849817 > 1 > 4 > 0 > 0 > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate > 1.97 > 1.4011863743333337 > -4.64 > 0 > 2 > 0 > 13.921321173220733 > 12.775279597045333 > -3.277105569379688 > 180.27 > 149.5856 > 4 > 0 > 1.24e-02 g/l > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate > 0 $$$$