42608447 -OEChem-10051721203D 60 62 0 1 0 0 0 0 0999 V2000 -4.4234 -0.9416 0.0537 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7792 2.9329 1.7148 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.2362 0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 0.9691 -2.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 2.6703 1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9053 2.2783 2.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7304 -0.2111 0.4732 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9822 2.1735 -0.6006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -4.3081 1.2529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 1.2395 0.5849 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4051 1.4170 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 0.2456 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -0.8793 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 1.9574 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -0.8348 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -2.3420 0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -2.9378 0.7507 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3293 -2.9964 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 1.6542 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1552 -3.2048 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 1.9912 -1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -2.1050 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6783 -4.4974 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8256 2.2688 -0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 2.0297 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 2.5851 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3756 -2.2979 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 -4.6901 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 2.3460 -2.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 2.6236 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8988 -3.5904 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5716 4.6903 1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 1.5948 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6489 1.3096 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7873 2.3856 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 0.4786 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 -0.0030 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 -1.5938 -0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -1.4143 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 1.4162 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 2.9570 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 -2.6641 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9779 -2.6800 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5647 -2.3821 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 2.8068 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -2.0586 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 -3.7733 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3878 -4.7141 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8039 -4.2904 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -1.0981 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 -5.3634 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.2217 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 1.8207 -3.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -5.6965 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2194 2.3778 -3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 2.8732 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9658 -3.7559 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9315 4.9744 2.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 4.9337 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 5.1979 1.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 26 1 0 0 0 0 2 32 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 45 1 0 0 0 0 9 17 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 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 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > DB08429 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QRGBOABBMKYMLG-UXHICEINSA-N/SDF?record_type=3d > [H][C@](N)(CC(=O)N1CCC[C@@]1([H])CNC(=O)C1=CC=CC(=C1)S(C)(=O)=O)CC1=CC(Cl)=CC=C1 > InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1 > QRGBOABBMKYMLG-UXHICEINSA-N > C23H28ClN3O4S > 478.004 > 477.148904796 > 5 > 60 > 0.988028818359553 > 49.35364756068732 > 1 > 2 > 0 > 1 > N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide > 1.97 > 1.5888030773333335 > -4.66 > 1 > 1 > 3 > 1 > 16.19883573824368 > 14.029318387189216 > 8.916632264247312 > 109.57000000000001 > 125.43989999999997 > 8 > 1 > 1.05e-02 g/l > biotin > 0 $$$$