Mrv1902 02261921402D 61 66 0 0 0 0 999 V2000 2.1157 -0.3730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7890 0.0174 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4210 1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 2.0529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 2.0529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9075 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 0.8166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1731 0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1986 2.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 -0.7437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -1.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1494 -0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -1.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 2.7874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -2.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -2.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 2.9166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 0.3798 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1477 -0.4451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1477 1.1234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1477 1.9484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 0.1753 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9075 -0.6496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9845 0.4041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 1.4859 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7890 2.3109 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 0.3798 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1356 -0.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.4440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 0.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4349 -0.8098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 0.4440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9895 0.8401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5607 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 1.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -0.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9895 1.6651 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 3.3152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 2.9026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 2.0776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 1.6651 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5034 2.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 3.5907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 4.1402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 2.9027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1329 3.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 8 7 1 0 0 0 0 7 10 1 0 0 0 0 39 6 1 0 0 0 0 5 6 1 0 0 0 0 9 8 1 0 0 0 0 31 39 1 0 0 0 0 31 9 1 0 0 0 0 1 31 1 0 0 0 0 27 1 1 0 0 0 0 37 3 1 0 0 0 0 35 3 1 0 0 0 0 2 37 1 0 0 0 0 29 35 1 0 0 0 0 27 2 1 0 0 0 0 2 11 1 1 0 0 0 27 29 1 0 0 0 0 4 29 1 0 0 0 0 4 5 1 0 0 0 0 2 12 1 6 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 13 2 0 0 0 0 1 17 1 6 0 0 0 16 4 2 0 0 0 0 5 26 1 1 0 0 0 8 40 1 6 0 0 0 24 17 1 0 0 0 0 23 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 27 28 1 6 0 0 0 29 30 1 1 0 0 0 31 32 1 1 0 0 0 39 33 1 0 0 0 0 39 34 1 0 0 0 0 35 36 1 1 0 0 0 37 38 1 1 0 0 0 11 38 1 0 0 0 0 49 40 1 0 0 0 0 41 42 2 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 46 1 0 0 0 0 48 45 1 0 0 0 0 46 45 2 0 0 0 0 48 47 1 0 0 0 0 49 47 1 0 0 0 0 47 51 1 6 0 0 0 48 52 1 6 0 0 0 49 50 2 0 0 0 0 55 52 1 0 0 0 0 54 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 36 57 1 0 0 0 0 26 58 1 0 0 0 0 53 59 1 0 0 0 0 53 60 1 0 0 0 0 53 61 1 0 0 0 0 M END > DB06772 > drugbank > [H][C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C4=CC=CC=C4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C > InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1 > BMQGVNUXMIRLCK-OAGWZNDDSA-N > C45H57NO14 > 835.9324 > 835.377905537 > 10 > 117 > 86.24608586289492 > 0 > 3 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 3.69 > 4.203043962333334 > -5.31 > 1 > 6 > 0 > 13.160093393645816 > 11.964595171848366 > -3.5548376368865644 > 202.45 > 213.40410000000006 > 15 > 0 > 4.13e-03 g/l > romidepsin > 0 > DB06772 > approved > Cabazitaxel > 1-HYDROXY-7.BETA.,10.BETA.-DIMETHOXY-9-OXO-5.BETA.,20-EPOXYTAX-11-ENE-2.ALPHA.,4,13.ALPHA.-TRIYL 4-ACETATE 2-BENZOATE 13-((2R,3S)-3-(((TERT-BUTOXY)CARBONYL)AMINO)-2-HYDROXY-3-PHENYLPROPANOATE); Cabazitaxel; Cabazitaxelum > Cabazitaxel Accord; Cabazitaxel for Injection; Jevtana $$$$