Mrv1652310201623112D 63 69 0 0 1 0 999 V2000 -1.0005 -0.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 0.2621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -0.2059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0196 -0.8801 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8310 -1.0295 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5371 -0.5373 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2006 -1.0276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -0.6982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 0.1216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3864 0.6119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6300 0.2825 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0708 0.9469 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2057 1.0937 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8765 0.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3864 -0.2305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 1.1173 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0537 1.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 1.1152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7663 0.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 1.5267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1965 1.1131 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1953 0.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.1254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9079 -0.9504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1928 -1.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4802 -0.1233 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 0.2860 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 1.5246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9128 2.3496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 2.7631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6278 2.7610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 3.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 4.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4541 3.5848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8041 3.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 2.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4705 1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 1.6630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 2.3758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 2.3726 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4749 3.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0595 3.8048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2942 4.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7095 3.8113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 3.0952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 1.2754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5402 0.7851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 1.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1743 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 2.6703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 2.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -1.3622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 -2.2033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6268 -1.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -3.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 -3.5498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 -3.2736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5243 -4.3611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 6 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 3 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 13 17 1 0 0 0 0 17 18 1 0 0 0 0 2 18 1 0 0 0 0 18 19 1 1 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 23 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 22 39 1 1 0 0 0 13 40 1 6 0 0 0 12 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 44 49 1 0 0 0 0 10 50 1 0 0 0 0 50 51 1 0 0 0 0 9 51 1 6 0 0 0 10 52 1 1 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 6 56 1 6 0 0 0 5 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 4 59 1 6 0 0 0 58 60 1 6 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 M END > DB12019 > drugbank > CN(C)C[C@@H]1O[C@H]2[C@@H](O1)[C@]1(C)CC[C@H]3OC[C@@]3(OC(C)=O)[C@H]1[C@H](OC(=O)C1=CC=CC=C1)[C@]1(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)C3=C(F)C=CC=N3)C(C)=C2C1(C)C > InChI=1S/C46H60FN3O13/c1-24-28(58-40(54)34(52)33(32-27(47)17-14-20-48-32)49-41(55)63-42(3,4)5)21-46(56)38(61-39(53)26-15-12-11-13-16-26)36-44(8,19-18-29-45(36,23-57-29)62-25(2)51)37-35(31(24)43(46,6)7)59-30(60-37)22-50(9)10/h11-17,20,28-30,33-38,52,56H,18-19,21-23H2,1-10H3,(H,49,55)/t28-,29+,30+,33-,34+,35+,36-,37+,38-,44+,45-,46+/m0/s1 > MODVSQKJJIBWPZ-VLLPJHQWSA-N > C46H60FN3O13 > 881.992 > 881.411017167 > 11 > 123 > 90.17685305879684 > 0 > 3 > 0 > 0 > (2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-(acetyloxy)-18-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-15-yl benzoate > 3.71 > 4.070971909999999 > -4.75 > 1 > 7 > 1 > 12.947166898683058 > 11.75479394773572 > 7.552584764127321 > 201.50999999999996 > 221.0239 > 15 > 0 > 1.57e-02 g/l > (2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-(acetyloxy)-18-{[(2R,3S)-3-[(tert-butoxycarbonyl)amino]-3-(3-fluoropyridin-2-yl)-2-hydroxypropanoyl]oxy}-4-[(dimethylamino)methyl]-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.0^{2,6}.0^{7,14}.0^{10,13}]icos-1(19)-en-15-yl benzoate > 0 > DB12019 > investigational > Tesetaxel > Tesetaxel $$$$