9547915 -OEChem-10051721123D 60 62 0 1 0 0 0 0 0999 V2000 4.4274 0.3408 -1.3113 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 -0.3947 -2.5242 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3032 1.2467 -1.1993 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2780 1.1713 1.1061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -0.2998 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0086 -2.5226 1.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 3.5876 1.5563 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8565 1.1513 -0.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 -0.9347 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 2.1414 -0.2376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5358 -4.0179 -0.5692 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4746 -0.7747 0.0913 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1322 0.0252 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1001 -1.3487 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 0.8337 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6911 -2.4670 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2351 -0.7626 1.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 -2.4064 0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -2.9824 0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 -2.3644 -0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4170 -2.9994 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -1.2950 1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 1.4194 -0.1465 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2515 -0.0141 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 2.0413 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2328 -2.9610 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 1.6441 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.5081 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 2.4223 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 3.1683 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 0.1412 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9668 2.0554 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5659 0.9148 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 3.7327 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 -1.5816 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 0.7516 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 -0.6378 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5809 1.4258 -1.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3546 -2.9321 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 0.1167 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 -4.0712 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 -2.8393 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -2.5524 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -3.8686 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2959 -0.8302 2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 1.4284 0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5943 -0.5978 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 3.1372 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 1.7766 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 1.8877 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -0.0989 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2232 3.3106 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -4.3670 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4275 -4.4967 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 -0.7470 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4999 2.6571 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5656 0.6288 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4959 4.7492 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 3.1069 0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 3.7712 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 4 15 2 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 30 2 0 0 0 0 8 15 1 0 0 0 0 8 38 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 9 47 1 0 0 0 0 10 23 1 0 0 0 0 10 30 1 0 0 0 0 10 50 1 0 0 0 0 11 26 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 21 1 0 0 0 0 16 39 1 0 0 0 0 17 22 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 26 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 32 2 0 0 0 0 29 52 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > DB08003 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UILYPHAKDBTKQV-UFYCRDLUSA-N/SDF?record_type=3d > [H][C@@](CC1=CC=C(C=C1)[C@]1([H])CC(=O)NS1(=O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O > InChI=1S/C23H26N4O6S/c1-14(28)25-19(12-15-5-3-2-4-6-15)23(31)26-18(22(24)30)11-16-7-9-17(10-8-16)20-13-21(29)27-34(20,32)33/h2-10,18-20H,11-13H2,1H3,(H2,24,30)(H,25,28)(H,26,31)(H,27,29)/t18-,19-,20-/m0/s1 > UILYPHAKDBTKQV-UFYCRDLUSA-N > C23H26N4O6S > 486.541 > 486.157305274 > 6 > 60 > -0.9991048096519692 > 48.96036747073549 > 1 > 4 > 0 > 0 > (2S)-N-[(1S)-1-carbamoyl-2-{4-[(5S)-1,1,3-trioxo-1lambda6,2-thiazolidin-5-yl]phenyl}ethyl]-2-acetamido-3-phenylpropanamide > 0.46 > -0.283600232 > -4.05 > 1 > -1 > 3 > -1 > 11.924263932470478 > 3.958278130480134 > -1.9466486333086404 > 164.53 > 122.5442 > 9 > 1 > 4.31e-02 g/l > biotin > 0 $$$$