5362422 -OEChem-10051720243D 63 64 0 1 0 0 0 0 0999 V2000 -3.2310 -1.7605 1.7892 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6767 -1.3968 0.0195 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 1.3752 1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 -1.8977 0.4912 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -3.9729 -1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 3.4850 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 0.9829 -0.3824 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8107 -2.8730 -0.9542 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 3.5214 1.2211 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7192 0.5769 -0.6092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6545 1.7711 -0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3679 -0.7123 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8414 1.4794 -1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4721 1.0085 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 -0.5492 1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 2.7406 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 1.0016 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 -1.8759 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 1.3941 0.2782 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1489 0.6839 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 2.9023 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0678 -0.8179 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -0.8366 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 -1.4491 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -1.5747 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 0.3818 1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 -2.8370 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -2.9625 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 4.9515 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9175 -3.5936 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 0.8615 1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6702 -0.0082 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2967 0.2796 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 2.5868 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 2.1603 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 -0.9492 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 0.7072 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 -0.7277 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 0.4632 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0636 3.0798 -1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 2.5449 -2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 3.5587 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 0.8846 -3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 0.0289 -3.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 1.7140 -3.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 0.7647 -1.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8124 1.1621 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 1.0454 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 0.9476 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -2.8364 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 2.9561 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0057 -0.8698 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 -1.0979 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 -4.5704 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5304 0.9131 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 -3.3284 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -3.5519 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0991 5.3133 2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 5.4584 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 5.1470 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8583 -4.6742 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7099 1.7968 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5355 0.1057 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 32 1 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 54 1 0 0 0 0 6 21 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 18 1 0 0 0 0 8 50 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 55 1 0 0 0 0 27 30 2 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > DB03880 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFILPEOLDIKJHX-QYZOEREBSA-N/SDF?record_type=3d > [H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)[C@]([H])(CSC1=CC=CS1)C(=O)NO)C(=O)NC > InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1 > XFILPEOLDIKJHX-QYZOEREBSA-N > C23H31N3O4S2 > 477.64 > 477.175597875 > 4 > 63 > -0.013739882696532936 > 49.786603437325454 > 1 > 4 > 0 > 1 > (2R,3S)-N'-hydroxy-N-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide > 3.23 > 3.271991323666667 > -5.44 > 0 > 0 > 2 > 0 > 12.587941919434046 > 8.856090760115586 > -0.9496916634537066 > 107.53 > 127.30389999999998 > 12 > 1 > 1.73e-03 g/l > tetrahydrofolic acid > 0 $$$$