5287468 -OEChem-12211921563D 67 70 0 1 0 0 0 0 0999 V2000 4.9781 2.1314 -0.0762 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -2.2606 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4451 2.9596 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 2.7122 -1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6138 0.0220 -0.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 0.4560 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2523 -0.3729 2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 0.8638 0.5558 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3350 -1.2530 1.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0409 -1.0433 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1131 0.6804 0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 -0.5074 1.1456 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1290 -0.6139 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2421 0.3974 2.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4245 0.3232 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5971 -0.1649 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.0839 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -1.8487 0.2168 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7539 -2.9995 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 -0.9246 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 -3.9748 -0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 1.2034 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -5.0660 -1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0984 -4.6168 0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 -0.3402 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6180 1.0372 -2.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8369 0.4633 0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7315 0.2853 -2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 1.2647 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1871 -0.0443 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6300 1.7909 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5362 -0.2693 -1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2929 1.2637 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7370 2.6534 0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 1.5354 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4536 2.9458 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0828 2.3952 -1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 0.5341 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -0.4549 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5104 -1.6282 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6076 0.2151 3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8216 1.4109 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7979 -0.7032 1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2417 0.9087 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 0.3097 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4541 -0.7787 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -2.0985 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -2.2420 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6446 -2.5812 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -3.5563 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -3.4196 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 -0.9362 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 -4.6233 -2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -5.6773 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 -5.7278 -1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 -3.8840 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 -5.3853 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1667 -5.0931 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 1.4697 -2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9715 0.1311 -3.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6192 1.4505 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7815 -0.4552 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4088 -0.8592 -1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0372 3.0885 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 1.1048 -2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3115 3.6114 -0.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6577 2.6398 -2.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 22 1 0 0 0 0 2 17 2 0 0 0 0 5 20 2 0 0 0 0 6 27 1 0 0 0 0 6 33 1 0 0 0 0 7 25 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 47 1 0 0 0 0 10 18 1 0 0 0 0 10 25 1 0 0 0 0 10 52 1 0 0 0 0 11 22 1 0 0 0 0 11 30 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 26 2 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 28 32 2 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 33 1 0 0 0 0 31 34 2 0 0 0 0 32 63 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 37 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > DB03642 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VBPPNJCVXGAZDD-PMACEKPBSA-N/SDF?record_type=3d > CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]1CCCN(CC1=O)S(=O)(=O)C1=CC=CC=N1 > InChI=1S/C26H30N4O6S/c1-17(2)14-20(29-26(33)23-15-18-8-3-4-10-22(18)36-23)25(32)28-19-9-7-13-30(16-21(19)31)37(34,35)24-11-5-6-12-27-24/h3-6,8,10-12,15,17,19-20H,7,9,13-14,16H2,1-2H3,(H,28,32)(H,29,33)/t19-,20-/m0/s1 > VBPPNJCVXGAZDD-PMACEKPBSA-N > C26H30N4O6S > 526.605 > 526.188605402 > 6 > 67 > -9.369640994286915e-06 > 53.56267074419942 > 1 > 2 > 0 > 0 > (2S)-2-[(1-benzofuran-2-yl)formamido]-4-methyl-N-[(4S)-3-oxo-1-(pyridine-2-sulfonyl)azepan-4-yl]pentanamide > 2.16 > 2.3743832873333335 > -4.13 > 1 > 0 > 4 > 0 > 14.678194678835016 > 12.028945545028563 > -1.0716419808722506 > 138.68 > 136.25149999999996 > 7 > 0 > 3.94e-02 g/l > (2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid > 0 $$$$