Mrv0541 02231215502D 59 61 0 0 1 0 999 V2000 15.7184 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4328 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1473 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8618 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5762 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2907 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0052 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7197 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4341 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1486 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8631 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5775 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2920 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0065 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4354 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4354 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1499 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8644 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5788 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2933 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -1.6500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4367 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8657 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -2.8875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2946 -3.3000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2946 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5801 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1512 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8657 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4367 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0078 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7223 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0091 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7235 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 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 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 14 1 6 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 1 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 30 1 6 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 6 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 2 0 0 0 0 43 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 32 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 41 57 1 6 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 M END > DB01934 > drugbank > CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@H]1C2=CC=C(O)C(=C2)C2=CC(C[C@H](NC(=O)[C@@H](C)NC1=O)C(O)=O)=CC=C2O > InChI=1S/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26-,31+,32-,37+/m1/s1 > InChIKey=YFSXYWAZCKMYJN-IRWFPOEQSA-N > 11 > 88.1734930040774 > 0 > 8 > 824.432006792 > 0 > C42H60N6O11 > 0 > (8S,11R,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid > 2.92 > 2.0241629203333344 > -5.01 > 824.9594 > 1 > 3 > -1 > 8.677063920800661 > 3.535352999210764 > -2.847449974310183 > 255.00999999999996 > 216.7778 > 18 > 0 > 8.15e-03 g/l > (8S,11R,14S)-14-{2-[(2R)-2-[(2R)-2-(N,10-dimethylundecanamido)-3-hydroxypropanamido]propanamido]-N-methylacetamido}-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1^{2,6}]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxylic acid > 0 > DB01934 > experimental > N-Methyl-N-(10-Methylundecanoyl)-D-Seryl-L-Alanyl-N~1~-[(7s,10s,13s)-13-Carboxy-3,18-Dihydroxy-10-Methyl-8,11-Dioxo-9,12-Diazatricyclo[13.3.1.1~2,6~]Icosa-1(19),2(20),3,5,15,17-Hexaen-7-Yl]-N~1~-Methylglycinamide $$$$