Mrv0541 02231216402D 44 45 0 0 1 0 999 V2000 -4.3597 8.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 7.7636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 7.0175 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5637 6.5475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 5.8827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3390 6.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 5.0953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 4.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 4.2706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 4.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 3.8581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 4.2706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 2.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 2.6206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 3.0331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3682 2.4291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1732 2.2487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 1.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9932 2.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2177 1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7393 2.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3306 3.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7032 4.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8165 4.8201 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.6412 4.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0338 5.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 5.6298 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4309 5.9191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5667 6.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3394 7.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9299 7.2573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2458 6.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8826 6.8688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6237 6.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8593 7.1966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0397 8.0016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 7.2420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9448 8.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 3.8581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2805 4.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 6 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 1 0 0 0 29 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 31 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 1 0 0 0 39 41 1 0 0 0 0 3 41 1 0 0 0 0 41 42 1 1 0 0 0 19 43 1 0 0 0 0 8 43 1 0 0 0 0 43 44 2 0 0 0 0 M END > DB03080 > drugbank > CO[C@@H]1C[C@@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(C)=C/C=C\[C@@H](OC)[C@H](OC(N)=O)\C(C)=C/[C@@H](C)[C@H]1O)C2=O > InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10-,21-16-/t18-,20+,25+,26+,28+,30+/m0/s1 > InChIKey=KUFRQPKVAWMTJO-QSTRRNJOSA-N > 9 > 66.01366330716125 > 1 > 4 > 616.347214532 > 0 > C32H48N4O8 > 0 > (8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate > 1.84 > 1.8524112903333325 > -4.47 > 616.7455 > 0 > 2 > 1 > 13.92131137982518 > 12.775153710756392 > 7.312816734670348 > 169.51999999999998 > 172.3793 > 8 > 0 > 2.11e-02 g/l > (8R,9R,12R,13R,14R,16S)-19-{[2-(dimethylamino)ethyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate > 0 > DB03080 > experimental > 17-Dmag $$$$