11539477 -OEChem-09122313173D 63 65 0 1 0 0 0 0 0999 V2000 -2.9107 0.0564 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -2.2151 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7298 -0.4166 2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 -1.6939 1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -0.4617 0.4818 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8558 1.1918 0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7769 -0.6459 0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0117 3.3562 -1.1764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 5.1717 -0.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9136 -0.9315 0.0736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5145 0.7613 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.1590 1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 0.1729 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4142 -2.0481 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 2.2321 1.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 -1.1851 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 -1.2546 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5184 -0.7804 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4774 -2.8739 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 0.7402 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 3.3542 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 -2.5170 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -3.9972 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 4.4701 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 1.1094 -3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4326 1.4377 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -1.1397 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 -3.2835 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 -4.7635 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0442 4.9367 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 4.4643 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -4.4066 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7981 -1.3199 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 1.5521 0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 0.6256 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 2.1393 2.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1008 0.4420 2.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 -1.6481 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 -2.7107 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 2.5660 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8401 1.8147 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 -2.3356 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -1.1796 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 -1.2409 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 0.2393 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5013 1.1271 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -1.6521 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -4.2842 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 0.6327 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9092 2.1919 -3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9858 0.7826 -3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4229 0.9721 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5741 2.4904 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 1.4392 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3206 6.0522 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 -3.0072 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -5.6377 -1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 4.5091 1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9498 6.0277 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 4.6440 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7106 4.8083 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 -5.0036 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -0.3860 2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 27 1 0 0 0 0 3 63 1 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 45 1 0 0 0 0 8 21 1 0 0 0 0 8 31 2 0 0 0 0 9 24 1 0 0 0 0 9 31 1 0 0 0 0 9 55 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 29 2 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 M END > DB18125 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/COLCNDRDBCLVOC-ICSRJNTNSA-N/SDF?record_type=3d > CC(C)C[C@H](NC(=O)N1CCN(CC2=C(C)N=CN2)C(=O)[C@@H]1CC1=CC=CC=C1)C(O)=O > InChI=1S/C23H31N5O4/c1-15(2)11-18(22(30)31)26-23(32)28-10-9-27(13-19-16(3)24-14-25-19)21(29)20(28)12-17-7-5-4-6-8-17/h4-8,14-15,18,20H,9-13H2,1-3H3,(H,24,25)(H,26,32)(H,30,31)/t18-,20+/m0/s1 > COLCNDRDBCLVOC-ICSRJNTNSA-N > C23H31N5O4 > 441.532 > 441.237604498 > 5 > 63 > 2.0056108567249655 > 46.75094860789052 > 1 > 3 > 0 > 1 > (2S)-2-{[(2S)-2-benzyl-4-[(4-methyl-1H-imidazol-5-yl)methyl]-3-oxopiperazine-1-carbonyl]amino}-4-methylpentanoic acid > 0.1800734417067225 > 1 > -1 > 3 > -1 > 14.009826616941432 > 3.9827014798387177 > 6.477883363260554 > 118.63000000000002 > 118.9653 > 8 > 1 > (2S)-2-[(2S)-2-benzyl-4-[(5-methyl-3H-imidazol-4-yl)methyl]-3-oxopiperazine-1-carbonylamino]-4-methylpentanoic acid > 0 $$$$