Mrv1718004031813012D 59 67 0 0 0 0 999 V2000 -1.4347 1.8312 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 1.0051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 0.5971 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0051 1.0104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 1.8365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 2.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7176 -0.2279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -0.6057 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0750 -1.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7355 -1.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -2.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -0.9941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 -2.0590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4615 -0.7275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9544 -1.3883 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7686 -1.2923 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0961 -0.5370 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6046 0.1206 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9342 0.8739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 1.5405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7876 0.0272 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2907 0.6906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.4056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3956 0.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6003 1.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -2.8396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -2.1283 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 -1.9555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8566 -0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 -1.4297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 0.0484 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 3.0761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 -0.3825 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4834 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -2.1118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -2.5294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -1.2912 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 -1.7032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 1.5335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2397 0.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.7082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 1.0994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 0.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2059 -0.1783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 1.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 1.8288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -0.1245 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 -0.9496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -0.5370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -0.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 0.2879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 25 21 1 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 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 25 26 1 0 0 0 0 3 7 1 0 0 0 0 7 8 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 17 28 1 1 0 0 0 8 9 1 1 0 0 0 21 29 1 6 0 0 0 9 33 2 0 0 0 0 29 30 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 16 31 1 0 0 0 0 11 12 1 0 0 0 0 18 32 1 1 0 0 0 12 15 2 0 0 0 0 1 2 1 0 0 0 0 14 13 2 0 0 0 0 13 10 1 0 0 0 0 9 34 1 0 0 0 0 14 15 1 0 0 0 0 34 35 1 0 0 0 0 3 36 1 6 0 0 0 5 37 1 0 0 0 0 37 38 1 0 0 0 0 15 16 1 0 0 0 0 25 39 1 6 0 0 0 16 18 1 0 0 0 0 17 14 1 0 0 0 0 17 18 1 0 0 0 0 40 19 1 0 0 0 0 19 41 1 1 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 49 48 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 49 1 0 0 0 0 48 45 1 0 0 0 0 49 50 1 0 0 0 0 46 47 1 0 0 0 0 47 50 2 0 0 0 0 45 46 2 0 0 0 0 53 54 1 0 0 0 0 1 54 1 0 0 0 0 52 8 1 0 0 0 0 20 55 1 6 0 0 0 56 20 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 M END > DBMET02029 > drugbank > [H][C@@]12N(C)C3=CC=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/C44H52N4O7/c1-7-27-20-28-22-43(39(50)53-5,35-31(25-47(23-27)24-28)30-12-9-10-13-33(30)45-35)29-14-15-34-32(21-29)42-17-19-48-18-11-16-41(8-2,36(42)48)38(55-26(3)49)44(52,40(51)54-6)37(42)46(34)4/h9-16,20-21,28,36-38,45,52H,7-8,17-19,22-25H2,1-6H3/t28-,36-,37+,38+,41+,42+,43-,44-/m0/s1 > MAWFOZCPDWUEFB-YFGPVRCBSA-N > C44H52N4O7 > 748.921 > 748.38360003 > 7 > 107 > 81.41676290009366 > 1 > 2 > 0 > 0 > methyl (1R,9R,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-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 > 4.42 > 4.805875632333333 > -4.90 > 1 > 9 > 2 > 15.051550852318869 > 10.868918568633926 > 8.779485580483989 > 124.64000000000001 > 210.52429999999998 > 9 > 0 > 9.45e-03 g/l > methyl (1R,9R,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-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 > 0 > DBMET02029 > 4-0-deacetyl Vinorelbine $$$$