Mrv1909 01042319302D 63 71 0 0 0 0 999 V2000 2.2812 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0057 0.1112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2812 -1.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8538 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 0.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0057 0.9421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 -1.5134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5712 -1.5134 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8538 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1712 1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 -1.1290 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4073 0.1112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 -0.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 1.3885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -2.7063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 -2.0183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -2.3477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 -1.5134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -1.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4073 0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2490 -0.4924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.0979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 -3.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 0.5800 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4950 -2.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 -3.8517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -1.5134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 1.0413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.1835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 -2.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -2.8345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 0.6350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 1.8354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9131 -0.4490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -0.7658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7921 2.5614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8805 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 2.2159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 2.3367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -1.2694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 2.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 3.2596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6666 2.9809 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2723 3.0465 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2490 1.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 3.4456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 2.7209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2436 3.8517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 3.1151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -0.5746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -1.8276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 1.5975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 3.8103 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 1 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 6 0 0 0 7 16 1 0 0 0 0 8 17 1 6 0 0 0 8 18 1 1 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 21 1 0 0 0 0 13 22 1 1 0 0 0 14 23 2 0 0 0 0 15 24 1 0 0 0 0 17 25 1 0 0 0 0 17 26 2 0 0 0 0 20 27 1 0 0 0 0 28 21 1 6 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 1 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 34 42 2 0 0 0 0 38 43 1 0 0 0 0 38 44 1 0 0 0 0 39 45 1 0 0 0 0 40 46 1 0 0 0 0 40 47 1 0 0 0 0 41 48 1 0 0 0 0 43 49 1 0 0 0 0 44 50 1 0 0 0 0 45 51 1 0 0 0 0 46 52 1 0 0 0 0 47 53 1 0 0 0 0 49 54 2 0 0 0 0 51 55 2 0 0 0 0 52 56 1 0 0 0 0 53 57 1 6 0 0 0 53 58 1 1 0 0 0 57 59 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 16 23 1 0 0 0 0 21 27 2 0 0 0 0 43 45 2 0 0 0 0 50 52 1 0 0 0 0 53 56 1 0 0 0 0 54 55 1 0 0 0 0 2 60 1 6 0 0 0 3 61 1 1 0 0 0 40 62 1 6 0 0 0 52 63 1 0 0 0 0 M CHG 2 52 1 63 -1 M END > DB17390 > drugbank > [H][C@@]12N(C)C3=CC(OC)=C(C=C3[C@@]11CCN3CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@@]13[H])[C@]1(C[C@]2([H])C[C@@](O)(CC)C[N+]([O-])(C2)CCC2=C1NC1=C2C=CC=C1)C(=O)OC > InChI=1S/C46H58N4O10/c1-8-42(54)23-28-24-45(40(52)58-6,36-30(15-20-50(56,25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)57-5)48(4)38-44(31)17-19-49-18-12-16-43(9-2,37(44)49)39(60-27(3)51)46(38,55)41(53)59-7/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3/t28-,37-,38+,39+,42-,43+,44+,45-,46-,50?/m0/s1 > JJNRGDILJOBAEK-VXTPCRFLSA-N > C46H58N4O10 > 826.988 > 826.415294084 > 9 > 118 > 2.0296044779454094 > 88.38800516882779 > 1 > 3 > 0 > 0 > (13S,15R,17S)-13-[(1R,9R,10S,11R,12R,19R)-11-(acetyloxy)-12-ethyl-10-hydroxy-5-methoxy-10-(methoxycarbonyl)-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5(10),6,8-tetraen-1-ium-1-olate > 3.85 > 3.0587701046666695 > -5.12 > 1 > 1 > 9 > 1 > 13.10554559673833 > 10.865160608350886 > 8.593999008924179 > 173.92 > 224.4655 > 10 > 0 > 6.30e-03 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 > DB17390 > investigational > Vinblastine N-oxide > Vinblastine N-oxide $$$$