Mrv1652310211601022D 58 66 0 0 1 0 999 V2000 8.0082 -0.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 -0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0235 0.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 0.1672 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3135 0.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 0.0761 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1092 -0.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2979 -1.4687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5924 -1.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4381 -2.7068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 -2.9784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -2.4395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -1.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -1.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 -0.5968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -1.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -1.3018 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 5.2641 -0.5843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 -1.0665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 0.8719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 0.9749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 1.8775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 2.4637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 1.4581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 1.2483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 1.8344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 3.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6628 3.0640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5376 2.2486 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0598 1.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 0.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 1.1339 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 1.9493 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1252 2.4654 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6436 2.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1252 0.8346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 3.2809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0192 3.5802 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7469 4.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 4.5125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2852 4.9842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 5.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 4.2414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 3.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 2.5414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 4.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 2.9816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.6823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8481 3.9338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 0.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 1.2183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0884 -0.0964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3294 0.2269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 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 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 10 15 1 0 0 0 0 15 16 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 5 20 1 6 0 0 0 19 21 1 0 0 0 0 3 21 1 0 0 0 0 7 22 1 1 0 0 0 22 23 2 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 22 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 25 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 24 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 36 35 1 1 0 0 0 32 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 35 40 1 0 0 0 0 37 41 1 0 0 0 0 41 42 1 0 0 0 0 31 42 1 0 0 0 0 42 43 1 6 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 42 47 1 1 0 0 0 41 48 1 1 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 51 1 0 0 0 0 37 52 1 6 0 0 0 52 53 1 0 0 0 0 30 54 1 0 0 0 0 7 55 1 6 0 0 0 55 56 2 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > DB12586 > drugbank > CCC1=C[C@@H]2C[N@](C1)CCC1=C(NC3=CC=CC=C13)[C@@](C2)(C(=O)OC)C1=CC2=C(C=C1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC > InChI=1S/C46H56N4O8/c1-8-28-21-29-24-45(41(52)56-6,37-31(15-19-49(25-28)26-29)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)55-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(58-27(3)51)46(39,54)42(53)57-7/h10-14,16,21-23,29,38-40,47,54H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39+,40+,43+,44+,45-,46-/m0/s1 > FFRFGVHNKJYNOV-ZCIMLLHDSA-N > C46H56N4O8 > 792.974 > 792.409814779 > 8 > 114 > 87.30947355471598 > 1 > 2 > 0 > 0 > methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate > 4.60 > 4.93686557166667 > -5.01 > 1 > 9 > 2 > 16.30940567571769 > 10.86887952303303 > 8.776412561688785 > 133.87 > 221.74249999999998 > 10 > 0 > 7.81e-03 g/l > methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,15R)-17-ethyl-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate > 0 > DB12586 > investigational > Anhydrovinblastine $$$$