Mrv1909 12171921442D 93 96 0 0 0 0 999 V2000 -0.5986 -3.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -3.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -2.5407 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -3.7783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 0.5437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3237 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 0.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1802 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 0.5437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0368 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 0.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 0.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1066 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8212 0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5356 0.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9646 0.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 0.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3936 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 0.5437 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5371 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2515 0.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 0.9563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6805 0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3950 0.9563 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7527 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2235 -0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 -0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3569 0.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3237 1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5371 1.7813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 -0.2812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6805 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4357 1.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9818 2.4704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5707 3.1824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7705 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 3.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4802 4.3985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2761 4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8256 3.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6791 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 3.0188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -0.2812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -0.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -2.4247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -3.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -3.8536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8225 -4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9976 -3.1391 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4821 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8948 3.2102 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6572 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6077 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1066 2.1938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 3.0189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 3.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 2.1959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8243 1.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7512 -0.2812 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0368 -0.6938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -0.6938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1539 0.6147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0067 1.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4267 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -1.2880 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4162 -1.5015 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 -2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4057 -2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -1.8713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5934 -1.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1770 -2.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9713 -2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1849 -1.2303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6055 -0.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8078 -0.8575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8432 0.0922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.8817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9818 -1.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 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 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 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 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 29 32 1 0 0 0 0 6 33 2 0 0 0 0 9 34 2 0 0 0 0 12 35 2 0 0 0 0 15 36 2 0 0 0 0 18 37 2 0 0 0 0 21 38 2 0 0 0 0 24 39 2 0 0 0 0 27 40 2 0 0 0 0 26 41 1 1 0 0 0 41 42 1 0 0 0 0 43 42 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 42 1 0 0 0 0 46 47 1 0 0 0 0 48 47 2 0 0 0 0 49 48 1 0 0 0 0 50 49 2 0 0 0 0 45 50 1 0 0 0 0 20 51 1 1 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 23 55 1 6 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 59 62 2 0 0 0 0 8 63 1 1 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 14 67 1 1 0 0 0 67 68 1 0 0 0 0 69 68 2 0 0 0 0 70 69 1 0 0 0 0 71 70 2 0 0 0 0 72 71 1 0 0 0 0 73 72 2 0 0 0 0 68 73 1 0 0 0 0 11 74 1 6 0 0 0 74 75 1 6 0 0 0 74 76 1 0 0 0 0 32 77 1 6 0 0 0 5 78 1 6 0 0 0 30 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 80 84 1 6 0 0 0 84 85 1 0 0 0 0 86 85 2 0 0 0 0 87 86 1 0 0 0 0 88 87 2 0 0 0 0 89 88 1 0 0 0 0 90 89 2 0 0 0 0 85 90 1 0 0 0 0 79 91 2 0 0 0 0 82 92 2 0 0 0 0 88 93 1 0 0 0 0 M END > DBSALT002114 > drugbank > CC(O)=O.[H][C@]1(C[C@@H](O)CN1C(=O)[C@@H](CC1=CC=C(O)C=C1)NC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NNC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(N)=O > InChI=1S/C58H80N16O14.C2H4O2/c1-30(2)22-42(51(82)66-40(16-11-21-63-57(61)62-5)50(81)67-41(49(60)80)25-35-28-64-39-15-10-9-14-38(35)39)70-58(88)73-72-53(84)43(23-33-12-7-6-8-13-33)69-55(86)48(31(3)75)71-52(83)44(27-47(59)79)68-54(85)46-26-37(78)29-74(46)56(87)45(65-32(4)76)24-34-17-19-36(77)20-18-34;1-2(3)4/h6-10,12-15,17-20,28,30-31,37,40-46,48,64,75,77-78H,11,16,21-27,29H2,1-5H3,(H2,59,79)(H2,60,80)(H,65,76)(H,66,82)(H,67,81)(H,68,85)(H,69,86)(H,71,83)(H,72,84)(H3,61,62,63)(H2,70,73,88);1H3,(H,3,4)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+;/m1./s1 > ITKNOAGWRWNSIK-NHDJLUSCSA-N > C60H84N16O16 > 1285.428 > 1284.625120689 > 17 > 176 > 0.9948909718901666 > 126.85228773657202 > 0 > 18 > 0 > 0 > (2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}butanediamide; acetic acid > 0.26 > -4.423087906840873 > -4.83 > 1 > 1 > 5 > 1 > 10.152308081928975 > 9.398949314678527 > 12.078438710441903 > 475.7099999999999 > 326.01319999999987 > 31 > 0 > 1.82e-02 g/l > (2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide > 0 > DBSALT002114 > TAK-448 acetate > DB11975 > TAK-448 > 1470374-22-1 > F5X2S8T7CV $$$$