90937527 -OEChem-10051722583D 91 93 0 1 0 0 0 0 0999 V2000 1.2822 -3.2140 -0.3280 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6488 -3.1945 -1.6326 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -4.4149 0.1433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -1.4285 2.7424 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 4.6407 -0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 4.8835 1.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2506 1.2448 0.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 0.4232 1.4391 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1646 -2.6986 0.8482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4675 2.8057 0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8635 0.8861 1.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4096 0.4774 -0.2952 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 -1.9130 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9734 -1.8444 0.4631 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1661 -1.6381 0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.1621 -1.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 1.2837 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 1.1313 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 -0.9387 1.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9181 -2.4212 2.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 -1.4277 -2.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 1.9576 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 2.1047 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 0.1390 -0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -2.6757 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1105 -0.6120 0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 -0.1362 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 1.2361 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1705 -3.1802 2.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -1.5459 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 -1.8596 -3.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 -0.2252 -3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -1.9081 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 0.9824 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 2.6164 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 4.1705 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 -1.1640 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 -1.9418 -1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2193 -0.4537 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -1.2314 -2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2563 -0.4874 -1.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8187 6.0340 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2054 0.3227 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 6.3773 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 -1.2969 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.6842 3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 1.9424 2.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 0.4700 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 1.8013 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 -3.2052 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 -2.1973 -2.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0345 -3.2700 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 2.8099 2.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 1.4502 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 1.2996 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 2.5491 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 -3.0623 1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 -3.5737 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 -0.3900 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 0.4515 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 1.2932 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9778 -2.5011 2.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -3.8068 3.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -1.0140 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 -2.1626 4.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -0.7998 3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -3.8341 1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -0.4307 -4.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -2.7647 -3.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4282 -2.0773 -4.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3837 -0.0110 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 0.6817 -3.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 -1.0817 -4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 2.6865 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0235 0.0124 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3234 1.7560 -1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 2.8216 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 3.4074 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2439 0.9871 -2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 -1.1642 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 -2.5143 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3364 -1.2552 -3.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0059 0.0643 -2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 6.6266 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 6.2494 -0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 5.7785 -2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 6.1493 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 7.4370 -2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 1.4279 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 0.8228 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0686 1.2587 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 4 19 2 0 0 0 0 5 36 1 0 0 0 0 5 42 1 0 0 0 0 6 36 2 0 0 0 0 7 12 1 0 0 0 0 7 91 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 52 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 36 1 0 0 0 0 11 43 1 0 0 0 0 11 89 1 0 0 0 0 11 90 1 0 0 0 0 12 43 2 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 14 25 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 26 1 0 0 0 0 16 21 1 0 0 0 0 16 27 2 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 50 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 51 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 33 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 67 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 31 73 1 0 0 0 0 32 68 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 37 2 0 0 0 0 33 38 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 79 1 0 0 0 0 35 74 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 37 39 1 0 0 0 0 37 80 1 0 0 0 0 38 40 2 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 43 1 0 0 0 0 40 41 1 0 0 0 0 40 82 1 0 0 0 0 41 83 1 0 0 0 0 42 44 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 44 88 1 0 0 0 0 M END > DB13052 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUASEDVYRABWCV-NDEPHWFRSA-N/SDF?record_type=3d > CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC1=CC=CC(=C1)C(\N)=N/O)NS(=O)(=O)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C > InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)28(17-23-10-9-11-24(16-23)30(33)34-40)35-44(41,42)29-26(21(4)5)18-25(20(2)3)19-27(29)22(6)7/h9-11,16,18-22,28,35,40H,8,12-15,17H2,1-7H3,(H2,33,34)/t28-/m0/s1 > HUASEDVYRABWCV-NDEPHWFRSA-N > C32H47N5O6S > 629.82 > 629.324705427 > 7 > 91 > 68.3133547726224 > 0 > 3 > 0 > 0 > ethyl 4-[(2S)-3-{3-[(E)-N'-hydroxycarbamimidoyl]phenyl}-2-[2,4,6-tris(propan-2-yl)benzenesulfonamido]propanoyl]piperazine-1-carboxylate > 3.26 > 4.84886329366667 > -5.10 > 1 > 3 > 0 > 10.623282352010332 > 9.160523681001244 > 4.982667328146435 > 154.63 > 172.21380000000008 > 11 > 0 > 4.97e-03 g/l > ethyl 4-[(2S)-3-{3-[(E)-N'-hydroxycarbamimidoyl]phenyl}-2-(2,4,6-triisopropylbenzenesulfonamido)propanoyl]piperazine-1-carboxylate > 0 $$$$