448677 -OEChem-10051720523D 68 70 0 1 0 0 0 0 0999 V2000 -6.1274 -4.4537 0.8410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5869 -1.5827 -1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 0.4653 -1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 0.7028 -0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 3.0871 -1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 0.0383 0.2808 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0891 0.6249 -2.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -1.5746 -0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 3.8416 0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -0.6223 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 -1.0889 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 0.1353 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0627 0.2457 -0.8334 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4024 -1.9148 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7950 -0.6928 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7026 -1.1621 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -0.6530 0.7282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7866 -0.5272 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.2848 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2714 0.0801 1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 1.5000 1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -0.5112 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -1.6673 -1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -1.6873 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -0.4998 -0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2016 -2.9100 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5658 -0.5348 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4403 -2.9454 0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1223 -1.7579 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 1.6408 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 2.9194 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1357 5.1465 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 5.0734 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2699 -1.5215 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 -0.2202 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 -1.7003 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6883 0.3893 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5818 1.0793 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1142 1.1634 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 -2.1765 2.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4053 -2.8572 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7059 -0.0992 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -1.5642 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 -1.8074 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7642 -0.2948 1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -1.7088 0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 2.1135 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9261 1.1496 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 0.0549 2.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7836 -0.3564 2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 2.0549 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0755 2.0574 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8801 1.2384 -2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 1.1787 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1032 -2.3353 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1659 -2.5954 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 -0.8544 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6683 -3.8357 -0.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1214 0.3770 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0901 -1.7706 1.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4807 1.9027 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 1.2116 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9035 3.5960 1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 5.5634 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 5.7873 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1486 4.6661 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 4.4311 -0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 6.0707 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 18 2 0 0 0 0 3 22 2 0 0 0 0 4 25 1 0 0 0 0 4 30 1 0 0 0 0 5 31 2 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 13 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 55 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB06869 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BMHVHOJXEQTIEA-SIKLNZKXSA-N/SDF?record_type=3d > [H][C@@](N)(C1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=C(OCC(=O)NCC)C=CC(Cl)=C1 > InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1 > BMHVHOJXEQTIEA-SIKLNZKXSA-N > C24H35ClN4O4 > 479.012 > 478.234683335 > 5 > 68 > 0.9393588833352025 > 51.304613342416744 > 1 > 3 > 0 > 1 > (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide > 2.31 > 1.7540152743333337 > -4.34 > 1 > 1 > 3 > 1 > 14.552379814507072 > 13.906126567908 > 8.190064392638195 > 113.76000000000002 > 126.63179999999997 > 9 > 1 > 2.18e-02 g/l > biotin > 0 $$$$