446307 -OEChem-01032017253D 42 41 0 1 0 0 0 0 0999 V2000 -4.6679 -2.5767 -1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 -1.7742 0.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 -1.8834 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 1.3918 -1.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 1.4794 -1.4905 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6470 0.4950 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6493 0.4374 0.3355 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1005 0.2655 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 3.2042 0.5976 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -0.4219 -0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -1.3365 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 -1.0469 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3217 -0.7649 -0.3874 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7265 -0.0638 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -0.6420 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 -1.7671 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 -0.0313 0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4889 1.4263 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 0.3617 1.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6301 2.5903 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 0.6573 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 -0.1623 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8905 0.5167 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 -2.2914 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9745 -1.5755 1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5603 -1.3562 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -1.9545 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 -0.5342 -1.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 0.2198 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 0.8474 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 0.5363 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -1.1102 0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 1.1872 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6769 1.4391 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1549 -0.1571 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 0.1157 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 3.3108 0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 2.2567 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3639 -3.2390 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6672 2.5435 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0343 3.9964 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 1.9062 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 39 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 21 1 0 0 0 0 5 42 1 0 0 0 0 6 21 2 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 31 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 20 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > DB03927 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZMQJQOKNTYQVHO-SFYZADRCSA-N/SDF?record_type=3d > [H]N([H])CC(=O)N([H])[C@@H](CCCCC(=O)N([H])[C@H](C)C(O)=O)C(O)=O > InChI=1S/C12H21N3O6/c1-7(11(18)19)14-9(16)5-3-2-4-8(12(20)21)15-10(17)6-13/h7-8H,2-6,13H2,1H3,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t7-,8+/m1/s1 > ZMQJQOKNTYQVHO-SFYZADRCSA-N > C12H21N3O6 > 303.3116 > 303.143035419 > 7 > 42 > -1.0662812644131143 > 30.140261487529592 > 1 > 5 > 0 > 0 > (2S)-2-(2-aminoacetamido)-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid > -4.320308146512286 > 0 > -1 > 0 > -1 > 3.9019137770209147 > 3.282683020616337 > 8.139575861813762 > 158.82000000000002 > 70.59060000000001 > 10 > 1 > (2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid > 0 $$$$