Marvin 12090915242D 39 39 0 0 0 0 999 V2000 3.1206 -21.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -22.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8342 -22.9068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5507 -22.4935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 -21.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8324 -21.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -21.2543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -20.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 -22.9059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6905 -22.4928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 -22.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2615 -22.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -22.9036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -22.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2658 -22.9049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9796 -22.4912 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6947 -22.9026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 -21.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6921 -21.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 -21.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -22.4890 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1237 -22.9004 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4073 -21.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1250 -23.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8375 -22.4868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5526 -22.8981 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2664 -22.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5539 -23.7231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 -24.1368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2690 -24.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9815 -22.8959 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2651 -21.6595 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6954 -22.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1244 -22.4823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8388 -22.8948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1244 -21.6573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4099 -22.8948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0162 -23.6198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8408 -23.5983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 0 0 0 18 20 1 0 0 0 0 9 10 1 0 0 0 0 17 21 1 0 0 0 0 2 3 1 0 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 21 23 1 6 0 0 0 5 6 2 0 0 0 0 22 24 1 6 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 6 1 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 1 2 2 0 0 0 0 26 28 1 6 0 0 0 13 14 1 0 0 0 0 28 29 1 0 0 0 0 1 7 1 0 0 0 0 28 30 1 0 0 0 0 4 15 1 0 0 0 0 27 31 1 0 0 0 0 3 4 2 0 0 0 0 27 32 2 0 0 0 0 15 16 1 0 0 0 0 31 33 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 6 0 0 0 2 9 1 0 0 0 0 18 19 1 0 0 0 0 33 37 1 0 0 0 0 37 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 37 38 1 0 0 0 0 39 37 1 0 0 0 0 M END > CHEBI:601027 > aliskiren > A monomethoxybenzene compound having a 3-methoxypropoxy group at the 2-position and a multi-substituted branched alkyl substituent at the 4-position. > 3 > CHEBI:41356; CHEBI:580746 > SPP 100 > (2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-2-(propan-2-yl)nonanamide > aliskiren > C30H53N3O6 > 551.75830 > 551.39344 > 0 > COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)ccc1OC > InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1 > UXOWGYHJODZGMF-QORCZRPOSA-N > 8740878 > 173334-57-1 > 173334-57-1 > DB01258 > D03208 > LSM-2653 > C41 > Aliskiren > 19457666; 19358611 $$$$