Mrv1909 02212019062D 60 65 0 0 0 0 999 V2000 4.8368 1.1526 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8368 1.9776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 2.3901 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1657 1.4777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5783 0.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 0.7401 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8116 2.7756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 2.7756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6062 0.1788 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4078 1.9776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4078 1.1526 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4078 0.3276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 0.7633 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4033 -0.0616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -0.0848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 2.8026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 2.1922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1658 2.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 1.8902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5302 1.0652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5488 1.0652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 1.8915 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 1.0653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2632 2.3027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 1.4778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9777 0.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 2.3028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4066 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 1.4778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 -0.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 1.0653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8356 0.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4031 2.7066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 3.5316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1147 2.2891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 2.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 2.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8379 3.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5501 3.1141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 3.5379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1812 3.5132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 3.2166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 -0.6499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 -1.0629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -1.8879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -0.6509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 -3.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -2.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 -3.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -0.5008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8286 -1.3258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -0.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5490 0.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 6 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 13 18 2 0 0 0 0 21 13 1 0 0 0 0 21 14 1 0 0 0 0 18 4 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 10 7 1 0 0 0 0 11 10 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 14 9 1 0 0 0 0 11 9 1 0 0 0 0 11 12 1 6 0 0 0 14 15 1 1 0 0 0 10 17 1 1 0 0 0 6 16 1 0 0 0 0 18 19 1 0 0 0 0 21 20 1 0 0 0 0 21 22 1 0 0 0 0 23 4 1 0 0 0 0 24 23 1 0 0 0 0 4 25 1 1 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 6 0 0 0 28 30 1 6 0 0 0 28 31 1 0 0 0 0 32 31 1 0 0 0 0 33 31 2 0 0 0 0 34 32 2 0 0 0 0 35 33 1 0 0 0 0 36 34 1 0 0 0 0 36 35 2 0 0 0 0 30 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 8 44 1 1 0 0 0 7 45 2 0 0 0 0 3 46 1 1 0 0 0 9 47 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 52 51 1 0 0 0 0 49 51 2 0 0 0 0 53 52 2 0 0 0 0 54 49 1 0 0 0 0 55 53 1 0 0 0 0 55 54 2 0 0 0 0 16 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 6 59 1 1 0 0 0 1 60 1 1 0 0 0 59 60 1 0 0 0 0 M END > DB01248 > drugbank > [H][C@@]1(C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@]3([H])[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C)OC(C)=O)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C1=CC=CC=C1 > InChI=1S/C43H53NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+/m0/s1 > ZDZOTLJHXYCWBA-VCVYQWHSSA-N > C43H53NO14 > 807.8792 > 807.346605409 > 10 > 111 > -1.59113857486571e-05 > 82.14806517746374 > 0 > 5 > 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}-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 2.59 > 2.9167909549999997 > -4.80 > 1 > 0 > 6 > 0 > 12.681511115790755 > 11.90148535581284 > -3.048144084279855 > 224.44999999999996 > 203.90169999999986 > 13 > 0 > 1.27e-02 g/l > (5Z,7E)-deca-5,7,9-trien-2-one > 0 > DB01248 > APRD00932 > approved; investigational > Docetaxel > Docetaxel; Docetaxel anhydrous; N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetylpaclitaxel; N-Debenzoyl-N-(tert-butoxycarbonyl)-10-deacetyltaxol; TXL > Act Docetaxel 40 mg/ml; Docefrez; Docetaxel; Docetaxel Accord; Docetaxel Anhydrous; Docetaxel Injection; Docetaxel Injection USP; Docetaxel Kabi; Docetaxel Mylan; Docetaxel Non-Alcohol Formula; Docetaxel Teva; Docetaxel Teva Pharma; Docetaxel Winthrop; Docetaxel anhydrous; Docivyx; PMS-docetaxel; Taro-docetaxel; Taxespira; Taxotere > Docetaxel trihydrate $$$$