5494440 -OEChem-10051720413D 72 73 0 1 0 0 0 0 0999 V2000 -2.5334 1.0942 0.3507 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 0.3230 0.1104 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 -2.5526 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5844 2.4551 0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3424 -0.0208 1.2582 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4177 -1.9344 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 0.9795 -0.9014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6863 -2.0634 1.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0405 2.2605 0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 4.3309 0.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 3.9359 -1.2487 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -2.3414 1.1008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8939 -3.7510 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -3.0672 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -4.2910 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8755 -0.3469 -1.2976 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2373 -0.6078 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3326 -0.3398 -2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 -2.3283 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.0180 -3.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 -1.0244 -3.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7142 0.0188 -5.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 -2.0172 1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0302 0.7879 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -0.6199 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 0.4116 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1726 0.8526 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 1.8094 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8174 2.0665 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 -0.3011 1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8816 2.1269 1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6563 -0.2406 1.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3010 0.9735 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 3.4394 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 -1.6431 1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -4.3835 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1129 -3.7022 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -2.9537 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 -3.1047 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -4.6595 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4133 -5.1101 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -1.0744 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 0.3972 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 -1.3099 -2.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8024 0.9778 -3.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 1.8106 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -1.9009 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1636 -2.0467 -3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 -0.8115 -4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -0.9908 -2.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -0.9543 -5.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 0.2871 -5.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 0.7628 -5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 -2.3587 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -2.7218 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 -0.2026 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1237 1.5417 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0245 -0.3127 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6278 -0.6594 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2833 0.4522 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8943 0.1025 2.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8741 1.7858 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6373 2.4873 2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 2.9724 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -1.2534 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3837 3.0721 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 -1.1387 2.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 1.0204 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8418 4.1258 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3933 5.2330 -0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 3.3937 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8581 4.8554 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 16 1 0 0 0 0 7 46 1 0 0 0 0 8 19 1 0 0 0 0 8 23 1 0 0 0 0 8 47 1 0 0 0 0 9 28 1 0 0 0 0 9 34 2 0 0 0 0 10 34 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 11 34 1 0 0 0 0 11 71 1 0 0 0 0 11 72 1 0 0 0 0 12 13 1 0 0 0 0 12 19 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 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 M END > DB04772 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DSVCYWOHJLRGMK-PMACEKPBSA-N/SDF?record_type=3d > CC(C)C[C@H](NS(=O)(=O)CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)NCCCCN=C(N)N > InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1 > DSVCYWOHJLRGMK-PMACEKPBSA-N > C23H38N6O4S > 494.651 > 494.267524424 > 7 > 72 > 0.9934545507510958 > 52.67862837282294 > 1 > 4 > 0 > 0 > (2S)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2S)-4-methyl-2-(phenylmethanesulfonamido)pentanoyl]pyrrolidine-2-carboxamide > 0.86 > 0.0800965677499324 > -3.70 > 0 > 1 > 2 > 1 > 15.164906244445396 > 9.184681869830131 > 11.289129427510515 > 159.98000000000002 > 131.53909999999996 > 12 > 1 > 9.90e-02 g/l > biotin > 0 $$$$