91810672 -OEChem-04062115513D 72 75 0 1 0 0 0 0 0999 V2000 -11.3607 -1.1570 -1.6787 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0686 1.0650 0.3184 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -0.6367 -0.8771 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 2.7102 -3.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -0.0825 -3.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7656 3.3816 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9450 3.4903 2.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 2.7082 2.2564 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0246 0.1369 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 -0.2746 0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 0.1937 1.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3168 0.8823 -0.4813 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0315 1.3933 -2.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 1.8434 -1.9825 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4176 0.8820 -2.0753 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5204 2.7105 -0.7259 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2033 0.1387 -0.7565 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2375 1.8551 0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7457 -1.3632 0.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8940 2.7081 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -1.5615 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4725 -2.6876 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1116 -0.4640 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 -3.2995 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -3.2970 1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6125 0.8798 0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -4.5208 -1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 -4.5182 1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 0.6975 0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 -5.1300 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 0.6183 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 0.6086 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 0.4504 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0308 0.4407 2.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8527 0.3615 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2094 0.0929 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5933 -0.0833 1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6803 -0.2496 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1097 -1.4476 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2216 0.5244 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5518 1.2955 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5073 1.4201 -2.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 3.4833 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 -0.5365 -0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0793 1.2096 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 -0.8225 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0426 -2.1483 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8423 -2.1274 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7616 3.1965 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4684 -0.5800 -2.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 2.7078 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.2722 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2786 -1.0341 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 -1.0471 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -2.8545 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7992 -2.8314 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 1.4776 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 1.4693 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7388 4.0597 2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4870 -4.9990 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 -4.9930 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3324 -6.0813 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 0.6846 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 0.6672 3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 0.3975 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 0.3726 3.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5542 0.1388 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5779 -0.9584 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8135 0.7947 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7611 -2.4479 -0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9816 2.3947 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7180 1.0749 -2.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 14 1 0 0 0 0 4 49 1 0 0 0 0 5 15 1 0 0 0 0 5 50 1 0 0 0 0 6 16 1 0 0 0 0 6 51 1 0 0 0 0 7 20 1 0 0 0 0 7 59 1 0 0 0 0 8 20 2 0 0 0 0 9 36 2 0 0 0 0 10 21 1 0 0 0 0 10 23 1 0 0 0 0 10 52 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 67 1 0 0 0 0 12 38 1 0 0 0 0 12 40 2 0 0 0 0 13 40 1 0 0 0 0 13 71 1 0 0 0 0 13 72 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 60 1 0 0 0 0 28 30 1 0 0 0 0 28 61 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 63 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 35 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 39 70 1 0 0 0 0 M END > DBMET03326 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SKLQDOWMJNKLOR-JBWRIQTRSA-N/SDF?record_type=3d > NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C3=CC=CC=C3)C=C2)=CS1 > InChI=1S/C27H32N4O8S/c28-27-31-18(14-40-27)12-20(32)30-17-8-6-15(7-9-17)10-11-29-13-19(16-4-2-1-3-5-16)38-26-23(35)21(33)22(34)24(39-26)25(36)37/h1-9,14,19,21-24,26,29,33-35H,10-13H2,(H2,28,31)(H,30,32)(H,36,37)/t19-,21-,22-,23+,24-,26+/m0/s1 > SKLQDOWMJNKLOR-JBWRIQTRSA-N > C27H32N4O8S > 572.63 > 572.19408518 > 11 > 72 > 0.0008792264804858886 > 58.817200981839974 > 0 > 7 > 0 > 0 > (2S,3S,4S,5R,6R)-6-[(1R)-2-[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)amino]-1-phenylethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > 1.15 > -1.0381325346257722 > -4.47 > 1 > 0 > 4 > 0 > 12.222780339965144 > 3.250351727448385 > 9.546993208646205 > 196.48999999999998 > 145.51179999999994 > 12 > 0 > 1.96e-02 g/l > (2S,3S,4S,5R)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$