Mrv1909 03102001412D 67 74 0 0 0 0 999 V2000 3.6685 2.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 2.0150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 1.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1025 1.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 1.6887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8674 -0.5316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8463 -1.9605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4403 -1.2470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3841 -1.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0923 -1.2516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6863 -0.5381 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7815 -0.5156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -1.9707 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3616 0.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 0.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5903 -0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1098 0.1751 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -3.0462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 0.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8062 -1.9468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -2.6862 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 -1.2639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -3.2684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 0.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -2.6761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -0.5561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -1.9315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0528 -3.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 -1.9694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 0.1671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -3.7683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 0.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 -3.8566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3591 -0.6507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -4.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -1.9510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 2.6592 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4017 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 2.6593 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 3.0759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 4.4175 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.9642 3.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 4.3133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 3.5050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3145 2.5635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5271 4.2424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 3.5384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 3.9009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5103 2.7633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 4.0467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5432 4.3092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5348 2.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4228 2.9259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 2.9301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 3.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2514 3.0675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 1.6385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0976 1.6425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8685 0.9301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 0.9343 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 2 4 2 0 0 0 0 2 5 2 0 0 0 0 24 10 1 0 0 0 0 25 23 1 0 0 0 0 26 21 1 0 0 0 0 7 27 1 1 0 0 0 28 33 1 0 0 0 0 29 19 2 0 0 0 0 30 22 2 0 0 0 0 31 25 2 0 0 0 0 10 32 1 6 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 20 1 0 0 0 0 36 25 1 0 0 0 0 37 35 1 0 0 0 0 38 34 1 0 0 0 0 39 32 1 0 0 0 0 8 40 1 1 0 0 0 11 41 1 6 0 0 0 12 14 2 0 0 0 0 8 9 1 0 0 0 0 42 15 1 6 0 0 0 26 18 1 0 0 0 0 13 7 1 0 0 0 0 28 24 2 0 0 0 0 6 14 1 6 0 0 0 7 8 1 0 0 0 0 8 6 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 12 16 1 0 0 0 0 13 10 1 0 0 0 0 14 17 1 0 0 0 0 16 20 2 0 0 0 0 17 15 2 0 0 0 0 18 11 1 0 0 0 0 7 19 1 6 0 0 0 43 42 1 0 0 0 0 44 43 2 0 0 0 0 45 43 1 0 0 0 0 46 44 1 0 0 0 0 47 45 1 0 0 0 0 48 54 1 6 0 0 0 49 42 1 0 0 0 0 50 44 1 0 0 0 0 51 56 1 0 0 0 0 52 49 1 0 0 0 0 53 51 1 0 0 0 0 52 54 1 6 0 0 0 55 50 1 0 0 0 0 56 52 1 0 0 0 0 51 57 1 1 0 0 0 58 46 2 0 0 0 0 59 47 2 0 0 0 0 51 60 1 6 0 0 0 61 60 1 0 0 0 0 62 58 1 0 0 0 0 63 59 1 0 0 0 0 47 46 1 0 0 0 0 48 55 1 0 0 0 0 53 48 1 0 0 0 0 63 62 2 0 0 0 0 20 15 1 0 0 0 0 42 64 1 1 0 0 0 21 6 1 0 0 0 0 64 65 1 0 0 0 0 22 9 1 0 0 0 0 64 66 2 0 0 0 0 13 23 1 1 0 0 0 65 67 1 0 0 0 0 M END > DBSALT000314 > drugbank > OS(O)(=O)=O.[H][C@@]12N3CC[C@@]11C4=C(C=C(OC)C(=C4)[C@]4(C[C@H]5C[N@](C[C@](O)(CC)C5)CCC5=C4NC4=CC=CC=C54)C(=O)OC)N(C=O)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC > InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1 > AQTQHPDCURKLKT-PNYVAJAMSA-N > C46H58N4O14S > 923.036 > 922.367023274 > 9 > 123 > 1.8919715794769467 > 87.39127035229038 > 1 > 3 > 0 > 0 > methyl (1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-4-[(1R,13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2(7),3,5,13-tetraene-10-carboxylate; sulfuric acid > 3.36 > 3.128179157333334 > -4.44 > 1 > 2 > 9 > 2 > 14.40514178005572 > 10.849017536198744 > 8.662524172947247 > 171.17 > 221.48039999999995 > 10 > 0 > 3.00e-02 g/l > ENTA > 0 > DBSALT000314 > Vincristine sulfate > DB00541 > Vincristine > 2068-78-2 > T5IRO3534A $$$$