Mrv0541 02231217522D 64 66 0 0 1 0 999 V2000 8.7331 4.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 3.6361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7317 2.9212 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5567 2.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 3.6345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 2.2055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7935 2.2047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2067 2.9188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0317 2.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4449 3.6320 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0331 4.3469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2699 3.6312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6831 4.3453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6817 2.9163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5553 1.4915 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 1.4923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3185 2.2072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3171 0.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4921 0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 0.0650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2539 0.0658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 -0.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2525 -1.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 -0.6475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6039 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 -1.3615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -1.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -0.6458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -2.0748 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7761 -2.7897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -2.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1275 -1.3591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6113 -0.9304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3311 -1.7064 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -2.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -2.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5828 -3.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6396 -0.9304 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1197 -1.6427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -1.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4999 -0.1173 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 -0.5417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5165 0.0928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 0.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4175 1.0061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1316 1.7799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3184 1.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2088 1.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 2.4145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3729 3.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 2.2751 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9992 2.9097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7579 1.5012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5710 1.3619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0983 1.9964 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 2.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 1.8571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 -0.6499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0775 -1.3640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3157 -0.6507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4949 3.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 2.9228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0831 4.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 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 1 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 6 15 1 6 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 1 0 0 0 29 31 1 0 0 0 0 32 31 1 6 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 33 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 1 0 0 0 38 42 1 6 0 0 0 41 43 1 0 0 0 0 32 43 1 0 0 0 0 43 44 1 1 0 0 0 45 44 1 6 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 48 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 45 54 1 0 0 0 0 54 55 1 1 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 20 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 2 0 0 0 0 2 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 M END > DB04736 > drugbank > C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O)C(O)=O > InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1 > UPFMKPIBAIPLHT-RSJSDIDPSA-N > C37H59N7O20 > 921.8993 > 921.381487363 > 21 > 123 > -2.0021707243927658 > 87.71145024042028 > 0 > 13 > 0 > 0 > (2R,6S)-2-amino-6-[(4R)-4-carboxy-4-[(2S)-2-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}propanamido]propanamido]butanamido]-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid > -2.41 > -8.808684582968073 > -2.34 > 1 > -2 > 3 > -2 > 3.3938111352790927 > 1.9199146619162655 > 9.523753040735746 > 419.35999999999996 > 205.48100000000005 > 24 > 0 > 4.18e+00 g/l > biotin > 0 > DB04736 > experimental > 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE $$$$