Mrv1652310211600272D 51 57 0 0 1 0 999 V2000 -1.8388 -0.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0262 -0.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3161 -0.1643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5991 -0.9392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 -1.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -1.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -2.0621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -1.9197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 -2.3467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 -1.2870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1221 -1.0040 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5961 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4179 -1.6064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7657 -0.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 -1.4607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 -2.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8919 -2.2816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -3.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -3.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -3.6322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 -4.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1876 -2.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8501 -1.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8636 -0.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0832 -0.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -0.1830 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4699 -0.2559 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1869 0.5191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4388 0.8669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6639 0.5838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -0.1986 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 0.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 1.0771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 0.5651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4613 0.6379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 1.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 2.0613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 2.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 3.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3872 3.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 4.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 4.8352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 4.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 4.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 5.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 6.4042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1787 5.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 6.0039 0.0000 F 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 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 2 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 6 10 1 0 0 0 0 5 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 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 14 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 18 24 1 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 16 27 1 0 0 0 0 15 28 1 0 0 0 0 28 29 1 0 0 0 0 12 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 4 32 1 0 0 0 0 31 33 1 6 0 0 0 11 33 1 6 0 0 0 33 34 1 0 0 0 0 30 35 1 6 0 0 0 28 36 1 1 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 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 42 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 M END > DB12454 > drugbank > COC1=C(O)C2=C(C[C@H]3[C@H](O)N4[C@@H](CC5=C([C@@H]4CNC(=O)\C=C\C4=CC=CC(=C4)C(F)(F)F)C4=C(OCO4)C(C)=C5OC(C)=O)[C@@H]2N3C)C=C1C > InChI=1S/C37H38F3N3O8/c1-17-11-21-13-25-36(47)43-24(30(42(25)4)28(21)31(46)32(17)48-5)14-23-29(35-34(49-16-50-35)18(2)33(23)51-19(3)44)26(43)15-41-27(45)10-9-20-7-6-8-22(12-20)37(38,39)40/h6-12,24-26,30,36,46-47H,13-16H2,1-5H3,(H,41,45)/b10-9+/t24-,25-,26-,30-,36-/m0/s1 > VPAHZSUNBOYNQY-DLVGLDQCSA-N > C37H38F3N3O8 > 709.719 > 709.261099685 > 9 > 89 > 70.92934760661603 > 0 > 3 > 0 > 0 > (1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-{[(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enamido]methyl}-8,10-dioxa-14,24-diazahexacyclo[14.7.1.0^{2,14}.0^{4,12}.0^{7,11}.0^{18,23}]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-5-yl acetate > 3.33 > 5.496100514000002 > -4.45 > 1 > 7 > 1 > 12.95652024202079 > 9.349397559650258 > 7.14808553635536 > 130.03 > 180.80259999999998 > 8 > 0 > 2.52e-02 g/l > (1R,2S,13R,15S,16S)-15,22-dihydroxy-21-methoxy-6,20,24-trimethyl-13-{[(2E)-3-[3-(trifluoromethyl)phenyl]prop-2-enamido]methyl}-8,10-dioxa-14,24-diazahexacyclo[14.7.1.0^{2,14}.0^{4,12}.0^{7,11}.0^{18,23}]tetracosa-4(12),5,7(11),18(23),19,21-hexaen-5-yl acetate > 0 > DB12454 > investigational > Zalypsis $$$$