Mrv1718004191818192D 56 64 0 0 1 0 999 V2000 -2.2352 -2.3214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -2.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -2.0963 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5946 -1.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -0.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 -0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3134 -0.7618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 -1.5765 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5871 -1.8713 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1056 -1.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6555 -0.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -0.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3311 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -1.0673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -1.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -2.8142 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -2.6860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0764 -3.2059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6940 -2.9110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3347 -3.4309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1913 -3.9862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0011 -4.1445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3505 -4.6082 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 -5.3886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5736 -3.8642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 -3.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 -0.8529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -1.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2871 0.3393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8413 1.0698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 1.9327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8379 2.7881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 3.3726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2410 3.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 2.2380 0.0000 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7277 2.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 1.4982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 0.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.6129 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1929 -0.6241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 0.3176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8114 -0.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5458 -1.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7366 -1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 4.1805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 4.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 4.9885 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 4.0138 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -0.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 0.6552 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1055 0.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 1 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 6 0 0 0 3 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 10 11 1 0 0 0 0 7 11 1 0 0 0 0 9 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 15 16 1 0 0 0 0 16 17 2 0 0 0 0 12 17 1 0 0 0 0 17 18 1 0 0 0 0 19 18 1 1 0 0 0 9 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 3 21 1 0 0 0 0 21 22 1 6 0 0 0 20 23 1 1 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 20 27 1 6 0 0 0 18 28 1 0 0 0 0 15 29 1 0 0 0 0 29 30 1 0 0 0 0 31 14 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 33 38 1 6 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 31 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 40 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 43 48 2 0 0 0 0 35 49 1 1 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 31 53 1 6 0 0 0 53 54 2 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > DBMET02055 > drugbank > CC[C@@]12C=CCN3CC[C@@]4([C@H]13)[C@@H](N(C)C1=CC(OC)=C(C=C41)[C@]1(C[C@@H]3C[C@H](C[N@@](C3)CC3=C1NC1=CC=CC=C31)C(C)(F)F)C(=O)OC)[C@](O)([C@@H]2O)C(=O)OC > InChI=1S/C43H52F2N4O7/c1-7-40-13-10-15-49-16-14-41(34(40)49)28-18-29(32(54-4)19-31(28)47(3)35(41)43(53,36(40)50)38(52)56-6)42(37(51)55-5)20-24-17-25(39(2,44)45)22-48(21-24)23-27-26-11-8-9-12-30(26)46-33(27)42/h8-13,18-19,24-25,34-36,46,50,53H,7,14-17,20-23H2,1-6H3/t24-,25+,34-,35+,36+,40+,41+,42-,43-/m0/s1 > KOJZALZUYVNBEK-SQUPDNBXSA-N > C43H52F2N4O7 > 774.907 > 774.380406356 > 8 > 108 > 81.89269974666774 > 1 > 3 > 0 > 0 > methyl (1R,9R,10S,11R,12R,19R)-4-[(1R,12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10,11-dihydroxy-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 > 4.17 > 4.204686326000001 > -4.61 > 1 > 9 > 2 > 13.938722164909098 > 10.898400238037196 > 8.475598391214207 > 127.8 > 207.37499999999994 > 8 > 0 > 1.91e-02 g/l > methyl (1R,9R,10S,11R,12R,19R)-4-[(1R,12S,14S,16R)-16-(1,1-difluoroethyl)-12-(methoxycarbonyl)-1,10-diazatetracyclo[12.3.1.0^{3,11}.0^{4,9}]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10,11-dihydroxy-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 > 0 > DBMET02055 > 4-O-deacetylvinflunine $$$$