Mrv0541 08261312332D 85 91 0 0 1 0 999 V2000 -1.0968 -3.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -2.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0097 1.7271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 3.2026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 3.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 0.6806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.6594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -1.7555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 0.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 1.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -2.5805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 0.4895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3493 2.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -1.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 0.3603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 1.8677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3002 0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -1.4116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 -0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -0.0497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -2.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 -1.8884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 -0.5554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5273 0.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7231 0.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 1.0278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6009 1.7858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 1.6165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2996 1.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9147 -0.9305 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6292 0.3070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.9305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5220 1.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -0.0767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -1.3430 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9147 -0.1055 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8243 0.9415 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3437 -0.1055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8421 2.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 1.1140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -0.6468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -1.3430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -2.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 1.8312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6053 -0.7763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7808 0.5942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 2.4489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0357 2.3548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5555 0.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -1.3430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8125 -0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2414 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9559 0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2414 -1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3835 -0.2062 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0980 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -5.7741 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3572 -6.1866 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0717 -6.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -5.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -4.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -7.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7862 -5.7741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -7.0116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7862 -6.1866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -4.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.2466 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -0.5180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2966 0.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 -1.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5269 -0.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 0.6187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3572 -6.5991 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3572 -5.3616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 11 10 2 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 15 12 2 0 0 0 0 17 12 1 0 0 0 0 18 16 1 0 0 0 0 26 3 1 0 0 0 0 27 8 1 0 0 0 0 27 19 2 0 0 0 0 27 23 1 0 0 0 0 28 19 1 0 0 0 0 28 22 1 0 0 0 0 28 24 1 0 0 0 0 29 13 2 0 0 0 0 30 25 1 0 0 0 0 30 29 1 0 0 0 0 31 20 2 0 0 0 0 32 20 1 0 0 0 0 33 14 2 0 0 0 0 33 29 1 0 0 0 0 34 21 2 0 0 0 0 34 31 1 0 0 0 0 35 21 1 0 0 0 0 35 32 2 0 0 0 0 36 30 2 0 0 0 0 42 9 1 1 0 0 0 42 15 1 0 0 0 0 42 37 1 0 0 0 0 42 39 1 0 0 0 0 43 16 1 0 0 0 0 43 31 1 1 0 0 0 43 37 1 0 0 0 0 43 38 1 0 0 0 0 44 22 1 0 0 0 0 44 32 1 1 0 0 0 44 36 1 0 0 0 0 44 40 1 6 0 0 0 45 38 1 0 0 0 0 45 39 1 0 0 0 0 45 41 1 1 0 0 0 46 33 1 0 0 0 0 46 36 1 0 0 0 0 47 4 1 0 0 0 0 47 34 1 0 0 0 0 47 38 1 0 0 0 0 48 23 1 0 0 0 0 48 24 1 0 0 0 0 48 25 1 0 0 0 0 49 17 1 0 0 0 0 49 18 1 0 0 0 0 49 37 1 0 0 0 0 50 26 2 0 0 0 0 51 40 2 0 0 0 0 52 41 2 0 0 0 0 45 53 1 6 0 0 0 54 5 1 0 0 0 0 54 35 1 0 0 0 0 55 6 1 0 0 0 0 55 40 1 0 0 0 0 56 7 1 0 0 0 0 56 41 1 0 0 0 0 57 26 1 0 0 0 0 39 57 1 6 0 0 0 59 58 1 0 0 0 0 60 58 1 0 0 0 0 61 59 1 0 0 0 0 58 62 1 6 0 0 0 59 63 1 6 0 0 0 64 60 2 0 0 0 0 65 60 1 0 0 0 0 66 61 2 0 0 0 0 67 61 1 0 0 0 0 69 68 1 0 0 0 0 70 68 1 0 0 0 0 71 69 1 0 0 0 0 68 72 1 6 0 0 0 69 73 1 6 0 0 0 74 70 2 0 0 0 0 75 70 1 0 0 0 0 76 71 2 0 0 0 0 77 71 1 0 0 0 0 28 78 1 6 0 0 0 37 79 1 1 0 0 0 80 38 1 0 0 0 0 39 81 1 1 0 0 0 58 82 1 6 0 0 0 59 83 1 6 0 0 0 68 84 1 6 0 0 0 69 85 1 6 0 0 0 M END > DBSALT000447 > drugbank > [H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H][C@](O)(C(O)=O)[C@@]([H])(O)C(O)=O.[H]C12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@](CC)([C@@]13[H])[C@@]([H])(OC(C)=O)[C@]2(O)C(=O)OC)[C@]1(C[C@@]2([H])CN(CC(CC)=C2)CC2=C1NC1=CC=CC=C21)C(=O)OC > InChI=1S/C45H54N4O8.2C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;2*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38?,39+,42+,43+,44-,45-;2*1-,2-/m011/s1 > CILBMBUYJCWATM-KRQCOKQWSA-N > C53H66N4O20 > 1079.1059 > 1078.427040572 > 8 > 143 > 1.828249334873281 > 84.19317101240166 > 0 > 2 > 0 > 0 > bis((2R,3R)-2,3-dihydroxybutanedioic acid); methyl (1R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(12S,14R)-16-ethyl-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8,15-pentaen-12-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carboxylate > 4.39 > 4.648204366666668 > -4.81 > 1 > 2 > 9 > 2 > 15.049389392712389 > 10.868038956868576 > 8.66318271090387 > 133.87 > 216.98750000000004 > 16 > 0 > 1.22e-02 g/l > biotin > 0 > DBSALT000447 > DBSALT001060 > Vinorelbine tartrate > DB00361 > Vinorelbine > 125317-39-7 > 253GQW851Q $$$$