11250029 -OEChem-10051722073D 77 80 0 1 0 0 0 0 0999 V2000 0.9032 -2.1503 0.7657 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7755 5.0669 0.2104 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3144 -1.3896 2.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 1.3335 -0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7948 3.5169 -0.8464 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -0.0476 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.4212 -2.3287 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 0.4248 0.3455 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -0.9700 1.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1750 -1.4514 0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6314 0.6067 0.8979 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1240 -1.9750 -1.3965 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0049 -3.1801 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -1.4096 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5966 0.8125 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 -2.7640 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 -0.0153 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 0.5627 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.9438 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5139 -2.5547 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 -2.6005 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 -0.3232 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -2.1734 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6636 -2.2191 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 -2.0054 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.7702 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2482 3.1446 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 -2.7273 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2578 -2.8241 -2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.1764 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 2.8188 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 -0.1595 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 4.1931 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9737 4.0303 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1357 -1.6052 1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5960 0.2766 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5616 -0.4365 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 2.6285 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8744 0.4347 -1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8401 -0.2783 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9965 0.1572 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 5.1361 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 1.6545 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -1.2449 -1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 -3.8066 -1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 -3.8770 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 1.2269 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 0.3135 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2318 0.9093 1.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 1.2133 2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -0.4352 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.6465 -2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4924 -3.1376 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 1.1651 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8851 -2.0052 2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4643 -2.1027 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 0.8222 -1.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 3.3126 -0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 -3.5420 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.7684 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -3.0344 2.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1531 -2.5161 -3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -2.2374 -3.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -3.8863 -3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 -1.9340 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 5.1378 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 0.4907 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4679 -0.7719 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 0.7714 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7140 -0.4931 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0899 -1.1656 0.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1193 -1.6001 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9918 0.2799 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 5.2972 2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 5.9836 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6607 4.2235 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2969 1.2133 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 34 1 0 0 0 0 2 42 1 0 0 0 0 3 35 2 0 0 0 0 4 38 1 0 0 0 0 4 77 1 0 0 0 0 5 38 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 8 54 1 0 0 0 0 9 17 2 0 0 0 0 9 30 1 0 0 0 0 10 35 1 0 0 0 0 10 71 1 0 0 0 0 10 72 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 13 16 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 22 32 1 0 0 0 0 23 25 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 26 57 1 0 0 0 0 27 33 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 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 64 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 38 1 0 0 0 0 32 36 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 36 39 1 0 0 0 0 36 67 1 0 0 0 0 37 40 2 0 0 0 0 37 68 1 0 0 0 0 39 41 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > DB09272 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QFNHIDANIVGXPE-FNZWTVRRSA-N/SDF?record_type=3d > COC1=CC=C(CN([C@@H](C)C2=NC(=CN2)C2=CC=CC=C2)C(=O)[C@@H](N)CC2=C(C)C=C(C=C2C)C(N)=O)C=C1C(O)=O > InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1 > QFNHIDANIVGXPE-FNZWTVRRSA-N > C32H35N5O5 > 569.662 > 569.263819247 > 7 > 77 > 61.862783601260276 > 0 > 4 > 0 > 0 > 5-{[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]propanamido]methyl}-2-methoxybenzoic acid > 1.08 > 1.7984149328863572 > -5.33 > 1 > 4 > 0 > 12.859228151486448 > 3.6602641007671397 > 7.989813944112847 > 164.63000000000002 > 160.37720000000002 > 11 > 0 > 2.68e-03 g/l > 5-{[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-[(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]propanamido]methyl}-2-methoxybenzoic acid > 0 $$$$