183797 -OEChem-12031918193D 62 64 0 1 0 0 0 0 0999 V2000 1.5816 0.8038 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0206 3.7853 -1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -2.4065 -1.6543 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -3.2906 0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 1.7795 -0.4769 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -1.5439 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 2.7957 1.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -3.0837 0.6448 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4586 -2.0217 -1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -1.0036 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -0.5476 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0720 -2.3318 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 0.0762 0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 3.1465 -0.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4067 -2.7821 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0173 -0.3780 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -1.7029 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9352 1.8644 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 3.3842 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 0.7345 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 3.2880 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -1.3870 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1367 2.8133 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8518 -2.4493 -0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8538 1.5647 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9011 0.4629 1.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 1.5058 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5661 -0.6977 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1368 0.3452 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1841 -0.7566 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8778 -1.9669 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.1651 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -0.4411 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -3.1251 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1773 -2.2291 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.0017 0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8256 0.3234 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7871 3.6895 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -3.6976 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2725 -3.0291 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9188 -0.4850 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.3897 0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3983 -2.0318 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -1.5589 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1473 1.3944 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.5320 -2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.8727 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 3.9091 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -1.5013 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -0.4136 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.5207 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 2.3923 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 2.9257 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6239 3.6978 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -3.1210 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 0.4962 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 2.3572 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -1.5250 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 0.3327 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -3.9200 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -3.1273 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8884 -2.9475 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 21 2 0 0 0 0 3 24 1 0 0 0 0 3 55 1 0 0 0 0 4 24 2 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 22 1 0 0 0 0 6 49 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 52 1 0 0 0 0 8 31 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 9 31 2 0 0 0 0 9 62 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 20 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 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 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 M END > DB13616 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DKWNMCUOEDMMIN-PKOBYXMFSA-N/SDF?record_type=3d > [H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N > InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1 > DKWNMCUOEDMMIN-PKOBYXMFSA-N > C22H31N5O4 > 429.5126 > 429.237604505 > 7 > 62 > 46.83676653086519 > 1 > 5 > 0 > 0 > 2-{[(1R)-2-[(2S)-2-{[(4-carbamimidoylphenyl)methyl]carbamoyl}azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino}acetic acid > -0.51 > -1.2909625764159367 > -3.57 > 1 > 3 > 1 > 14.354823812885822 > 3.199211575516977 > 11.483674261136965 > 148.60999999999999 > 125.69879999999998 > 9 > 1 > 1.17e-01 g/l > (2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid > 0 $$$$