25021183 -OEChem-10051720573D 54 56 0 1 0 0 0 0 0999 V2000 -1.5182 -1.5886 -1.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 -1.2637 0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -0.2859 0.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0581 -0.0542 -1.3756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -3.2329 0.4973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 0.4973 -0.2683 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2039 1.6778 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 1.1174 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 0.1726 1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7909 -1.2258 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -0.3806 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -1.8166 0.3483 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2652 -1.6099 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.7352 -1.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -0.2224 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -0.0868 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7451 0.0354 0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4608 0.8009 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9984 -0.6823 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9886 1.1110 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 1.3161 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 2.0817 -0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -0.0798 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8966 2.3392 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0593 1.7133 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 1.1180 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6471 -0.7160 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2877 0.8121 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2243 2.0728 0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 2.4912 0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 1.8956 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 0.5590 2.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 -0.6698 2.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 0.7022 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -1.4170 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0278 -2.3302 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1221 -1.8139 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 0.7178 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -1.7873 -1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -0.7175 -2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -3.3479 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -3.7091 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0451 -0.7526 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 0.6136 -1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -1.6142 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5758 1.5842 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 1.5170 1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6955 2.8786 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3082 3.3367 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4718 2.6463 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 1.5984 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5885 -1.8081 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1043 -0.3834 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -0.4585 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 12 13 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 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 23 2 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > DB07133 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CHKWABXWPATIIG-UXHICEINSA-N/SDF?record_type=3d > [H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(C)=CC=C1 > InChI=1S/C22H27N3O2/c1-16-7-5-10-18(13-16)15-24-21(26)20-11-6-12-25(20)22(27)19(23)14-17-8-3-2-4-9-17/h2-5,7-10,13,19-20H,6,11-12,14-15,23H2,1H3,(H,24,26)/t19-,20+/m1/s1 > CHKWABXWPATIIG-UXHICEINSA-N > C22H27N3O2 > 365.4687 > 365.210327123 > 3 > 54 > 0.8341545529703022 > 40.18167988115057 > 1 > 2 > 0 > 1 > (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide > 1.69 > 2.468389592000001 > -4.49 > 1 > 1 > 3 > 1 > 14.59984031887769 > 7.701542957217738 > 75.43 > 106.47550000000003 > 6 > 1 > 1.19e-02 g/l > tetrahydrofolic acid > 0 $$$$