Mrv1909 12171921422D 89 93 0 0 0 0 999 V2000 -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 -5.6092 0.5437 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 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 -2.0367 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 -0.6078 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 2.2501 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 5.8226 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 -7.7526 0.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2236 -0.2775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0248 -0.3584 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 -2.0367 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 2.2501 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 9.4356 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 8.7704 3.0138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2264 3.6209 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 5.8226 -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 5.8226 -1.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 -2.4246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -3.1392 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 5.8226 -4.5681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -3.1392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 1.7813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 2.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 3.2103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6571 2.4958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 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 0.8196 3.4295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 3.0169 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 0.8242 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 -2.0367 -0.6937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -0.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1539 0.6148 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0068 1.2115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 -0.4911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2131 -1.2879 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 -2.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 -2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7965 -1.8714 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 -2.0274 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 -0.6487 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 -2.8818 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 1 0 0 0 0 3 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 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 1 25 1 0 0 0 0 1 26 1 0 0 0 0 26 27 1 0 0 0 0 28 27 1 0 0 0 0 25 28 1 0 0 0 0 2 29 2 0 0 0 0 5 30 2 0 0 0 0 8 31 2 0 0 0 0 11 32 2 0 0 0 0 14 33 2 0 0 0 0 17 34 2 0 0 0 0 20 35 2 0 0 0 0 23 36 2 0 0 0 0 22 37 1 1 0 0 0 37 38 1 0 0 0 0 39 38 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 42 38 1 0 0 0 0 42 43 1 0 0 0 0 44 43 2 0 0 0 0 45 44 1 0 0 0 0 46 45 2 0 0 0 0 41 46 1 0 0 0 0 16 47 1 1 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 19 51 1 6 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 55 58 2 0 0 0 0 4 59 1 1 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 2 0 0 0 0 10 63 1 1 0 0 0 63 64 1 0 0 0 0 65 64 2 0 0 0 0 66 65 1 0 0 0 0 67 66 2 0 0 0 0 68 67 1 0 0 0 0 69 68 2 0 0 0 0 64 69 1 0 0 0 0 7 70 1 6 0 0 0 70 71 1 6 0 0 0 70 72 1 0 0 0 0 28 73 1 6 0 0 0 1 74 1 6 0 0 0 26 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 76 80 1 6 0 0 0 80 81 1 0 0 0 0 82 81 2 0 0 0 0 83 82 1 0 0 0 0 84 83 2 0 0 0 0 85 84 1 0 0 0 0 86 85 2 0 0 0 0 81 86 1 0 0 0 0 75 87 2 0 0 0 0 78 88 2 0 0 0 0 84 89 1 0 0 0 0 M END > DB11975 > drugbank > [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/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/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)/t31-,37-,40+,41+,42+,43+,44+,45-,46+,48+/m1/s1 > MWXWMWSUUYXMRA-GRKBUMBKSA-N > C58H80N16O14 > 1225.376 > 1224.60399132 > 17 > 168 > 1.0177163206155586 > 126.85219330349737 > 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 > 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 > DB11975 > investigational > TAK-448 > TAK-448 acetate $$$$