6323185 -OEChem-10051720523D 67 69 0 1 0 0 0 0 0999 V2000 -3.3803 1.0492 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 0.0569 -0.3045 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4202 1.0189 1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.6158 -0.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 2.5122 0.2862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 2.1354 -0.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 0.2147 1.0277 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 1.0126 -1.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 1.8940 0.6501 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5606 3.2761 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4192 4.0569 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 3.5064 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0904 1.0148 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 1.2070 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 -0.7067 0.7303 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9630 1.6848 -1.7280 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0447 -0.3137 1.4913 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2852 -2.1413 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 1.3477 -3.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 -2.6971 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8975 -0.4196 3.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9561 -2.5125 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8214 -3.3953 -1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0317 1.4781 -0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0733 -3.0262 -0.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9386 -3.9091 -2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -3.7245 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 0.9805 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -0.0643 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2521 0.0600 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 -1.1603 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2525 -0.9117 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 -2.1318 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1348 -2.0076 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 1.4034 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5912 3.2686 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 3.7354 1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3808 5.1388 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 3.8393 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 4.0603 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 3.5345 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9906 -0.6218 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 0.2652 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 2.7576 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8598 -0.9724 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 -2.8106 1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 -2.1979 2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 0.2707 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3739 1.8526 -3.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 1.6428 -3.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 -1.4345 3.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8377 -0.1371 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1396 0.2726 3.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 0.1160 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2491 1.2196 1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5607 -1.9755 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8899 -3.5433 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -2.8850 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 -4.4522 -2.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8771 -4.1246 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5795 1.0622 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 1.9586 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3542 0.9080 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1492 -1.2694 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1228 -0.8154 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9252 -2.9854 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9137 -2.7642 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 55 1 0 0 0 0 4 24 1 0 0 0 0 4 28 1 0 0 0 0 5 24 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 43 1 0 0 0 0 8 16 1 0 0 0 0 8 24 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 26 2 0 0 0 0 23 57 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M END > DB06886 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MACLRJNEKXUAJK-YDLSIGKMSA-N/SDF?record_type=3d > [H][C@](C)(O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1 > InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1 > MACLRJNEKXUAJK-YDLSIGKMSA-N > C26H33N3O5 > 467.5573 > 467.242021181 > 4 > 67 > -6.714523890026667e-07 > 50.607087828339026 > 1 > 3 > 0 > 1 > benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate > 1.87 > 2.536153979 > -4.50 > 1 > 0 > 3 > 0 > 13.841879660428317 > 13.287801019702503 > -2.845797318003351 > 107.97 > 127.63160000000002 > 10 > 1 > 1.49e-02 g/l > tetrahydrofolic acid > 0 $$$$