Mrv1652310211601202D 65 71 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 1.8664 -1.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 -1.8396 0.0000 O 0 0 0 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 2 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 -1.0549 2.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 2.7673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 2.7652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7712 3.5902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0573 4.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 4.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3447 5.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3704 4.8309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 4.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 3.5923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4863 4.0017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 4.8267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 5.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 5.2381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 4.8246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 5.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6327 6.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 6.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2038 6.0631 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 3.1077 -1.8474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 -2.3377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 -3.1574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -3.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -1.3623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6032 -1.5922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.3136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -3.0211 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 2 0 0 0 0 5 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 10 11 1 0 0 0 0 12 11 1 6 0 0 0 7 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 3 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 25 30 1 0 0 0 0 24 31 1 1 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 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 34 39 1 0 0 0 0 23 40 1 6 0 0 0 14 41 1 6 0 0 0 13 42 1 1 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 11 51 1 0 0 0 0 51 52 1 0 0 0 0 10 52 1 6 0 0 0 11 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 8 57 1 6 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 7 61 1 6 0 0 0 4 62 1 6 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 M END > DB12633 > drugbank > CSCO[C@H]1C[C@H]2OC[C@@]2(OC(C)=O)[C@H]2[C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C([C@@H](OC(C)=O)C(=O)[C@]12C)C3(C)C > InChI=1S/C49H55NO14S/c1-27-33(62-45(57)38(53)37(30-17-11-8-12-18-30)50-43(55)31-19-13-9-14-20-31)24-49(58)42(63-44(56)32-21-15-10-16-22-32)40-47(6,41(54)39(61-28(2)51)36(27)46(49,4)5)34(60-26-65-7)23-35-48(40,25-59-35)64-29(3)52/h8-22,33-35,37-40,42,53,58H,23-26H2,1-7H3,(H,50,55)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1 > UBJAHGAUPNGZFF-XOVTVWCYSA-N > C49H55NO14S > 914.03 > 913.334326629 > 10 > 120 > 94.17924519263222 > 0 > 3 > 0 > 0 > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-9-[(methylsulfanyl)methoxy]-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 3.88 > 4.87937820533333 > -5.63 > 1 > 7 > 0 > 12.0171462640841 > 11.126794918853074 > -1.1763887897604004 > 210.28999999999996 > 235.11229999999995 > 17 > 0 > 2.14e-03 g/l > (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-bis(acetyloxy)-1-hydroxy-15-{[(2R,3S)-2-hydroxy-3-phenyl-3-(phenylformamido)propanoyl]oxy}-10,14,17,17-tetramethyl-9-[(methylsulfanyl)methoxy]-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10}.0^{4,7}]heptadec-13-en-2-yl benzoate > 0 > DB12633 > investigational > BMS-184476 > 7-methylthiomethylpaclitaxel $$$$