71961 -OEChem-10301916493D 61 63 0 1 0 0 0 0 0999 V2000 -2.6050 -0.2132 -1.1411 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 2.5906 2.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6831 1.4122 0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4911 3.2926 0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 0.4798 -1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 0.5229 1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -5.8949 -0.3993 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 1.9351 -1.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1894 1.9711 0.1297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 0.7650 0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 -1.0494 0.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -1.5982 0.7956 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 3.0511 -0.4505 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 1.5567 -0.8853 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4046 0.0881 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3714 1.1608 0.3431 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1139 1.8824 0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2614 2.2754 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -1.2135 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 0.5364 -2.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5438 2.0886 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 0.1554 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -1.0053 0.5528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6536 -2.3145 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -0.2709 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 -2.7653 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 -3.0385 1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -0.4909 0.0708 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1437 -3.9744 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 -4.2477 1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 0.7450 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -4.7156 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 1.9524 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9767 4.3307 -1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 2.1844 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 0.7093 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 2.7443 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9724 -2.0056 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 -1.0756 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5405 -1.5805 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 0.6682 -1.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 -0.2099 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 1.4877 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4391 0.4089 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 -0.7889 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4651 2.0040 0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.6535 -0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8988 -2.2051 -1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2722 -2.6848 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9706 -0.7667 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -4.3340 -2.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -4.8153 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9858 0.5281 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1445 1.0328 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 -1.7982 0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 -1.3236 1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -6.2714 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 2.9724 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8939 4.7191 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 4.2375 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 5.0094 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 18 2 0 0 0 0 3 21 1 0 0 0 0 3 46 1 0 0 0 0 4 21 2 0 0 0 0 5 22 2 0 0 0 0 6 25 2 0 0 0 0 7 32 1 0 0 0 0 7 57 1 0 0 0 0 8 33 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 23 1 0 0 0 0 11 25 1 0 0 0 0 11 47 1 0 0 0 0 12 28 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 58 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 32 2 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > DB13816 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BHELIUBJHYAEDK-OAIUPTLZSA-N/SDF?record_type=3d > CNC(=O)C[C@@H](N)C(=O)N[C@@H](C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC=C(O)C=C1 > InChI=1S/C21H27N5O7S/c1-21(2)15(20(32)33)26-18(31)14(19(26)34-21)25-17(30)13(9-4-6-10(27)7-5-9)24-16(29)11(22)8-12(28)23-3/h4-7,11,13-15,19,27H,8,22H2,1-3H3,(H,23,28)(H,24,29)(H,25,30)(H,32,33)/t11-,13-,14-,15+,19-/m1/s1 > BHELIUBJHYAEDK-OAIUPTLZSA-N > C21H27N5O7S > 493.54 > 493.163119403 > 8 > 61 > 48.376189293666336 > 1 > 6 > 0 > 0 > (2S,5R,6R)-6-[(2R)-2-[(2R)-2-amino-3-(methylcarbamoyl)propanamido]-2-(4-hydroxyphenyl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid > 0.59 > -4.067552559276732 > -2.98 > 1 > 3 > 0 > 9.474106662866012 > 3.178765852508745 > 7.043679202447018 > 191.15999999999997 > 119.5561 > 8 > 0 > 5.18e-01 g/l > elamipretide > 0 $$$$