46700782 -OEChem-12232010553D 65 68 0 1 0 0 0 0 0999 V2000 -2.5572 -2.8668 2.5008 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 3.1899 -1.6523 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -1.2603 -1.5169 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -0.2417 2.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9999 2.3713 -0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 1.7321 -2.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 2.8500 -2.7528 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 1.9308 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6863 4.1099 -2.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -0.3883 1.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5571 0.7684 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 -1.2133 1.0722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 4.0514 -0.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6725 -0.4726 2.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3727 0.9400 3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.1519 -0.0071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5740 -1.2980 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -1.5270 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8652 -0.2789 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4954 1.7604 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -2.3238 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 2.5597 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 1.7188 2.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -2.1431 3.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 -1.9980 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 3.3174 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6856 2.4764 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 3.2757 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9951 -3.1707 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -2.2135 -2.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9155 1.6328 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -2.1316 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 -3.9073 -0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3269 -2.9500 -2.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 -3.7970 -2.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -2.9205 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 -2.8082 -1.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -1.9379 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4823 3.3155 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 -0.9934 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1254 0.8632 4.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 1.4816 3.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 0.2963 -0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -0.3711 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -2.1071 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6331 -1.4093 -1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 0.7752 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 2.6031 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 1.1075 3.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -2.3644 4.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 3.9353 -0.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7653 2.4431 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -3.2708 0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -1.5548 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3585 -4.5653 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -2.8629 -4.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 4.9170 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -4.3687 -2.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -3.5589 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6702 -3.3387 -1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3182 -1.6670 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 3.8315 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 4.0541 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 2.7984 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 2.2928 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 13 1 0 0 0 0 3 32 1 0 0 0 0 3 38 1 0 0 0 0 4 19 2 0 0 0 0 5 31 1 0 0 0 0 5 39 1 0 0 0 0 6 31 2 0 0 0 0 7 65 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 44 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 47 1 0 0 0 0 12 17 1 0 0 0 0 12 25 2 0 0 0 0 13 28 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 29 2 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 32 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 2 0 0 0 0 30 54 1 0 0 0 0 32 36 2 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > DB16353 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KWJDHELCGJFUHW-SFTDATJTSA-N/SDF?record_type=3d > COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(NS(O)(=O)=O)C=C1)C1=CSC(=N1)C1=CC=CS1 > InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1 > KWJDHELCGJFUHW-SFTDATJTSA-N > C26H26N4O6S3 > 586.7 > 586.101448095 > 6 > 65 > -0.015513974051717396 > 58.88577320431299 > 0 > 4 > 0 > 0 > N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid > 2.64 > 1.654288736443597 > -5.09 > 1 > -1 > 4 > -1 > 12.342066782055124 > -1.3632661452481414 > 1.2194500056667186 > 146.71999999999997 > 157.22829999999996 > 11 > 0 > 4.82e-03 g/l > N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid > 0 $$$$