15942661 -OEChem-10051721163D 37 37 0 1 0 0 0 0 0999 V2000 2.2489 -1.2353 -2.3705 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8717 -0.4586 0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2831 1.3529 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7747 -2.2022 1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 0.3900 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 1.8248 -0.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 -0.5236 0.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 -0.1966 0.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 -1.0063 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1644 -1.9807 -0.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 0.1897 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7586 -1.1614 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1247 -1.0088 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -0.1225 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 0.7522 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6867 0.9274 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -0.3480 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7194 1.7514 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8501 0.4764 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3010 1.5260 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 1.0530 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 -1.5461 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4657 -2.8227 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -2.3989 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 0.3259 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 -1.1803 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1465 -1.0827 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2422 -2.0195 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6074 1.6875 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 0.3134 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2401 1.1145 1.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4734 -1.1612 -1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 -2.3442 -3.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0702 2.5691 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 0.3013 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1048 2.1679 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 0.6031 -2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 11 2 0 0 0 0 4 12 2 0 0 0 0 5 21 1 0 0 0 0 5 37 1 0 0 0 0 6 21 2 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 18 1 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 M END > DB08199 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DHTSUHYTYUXMOL-JTQLQIEISA-N/SDF?record_type=3d > [H][C@@](CS)(NC(=O)OCC1=CC=CC=C1)C(=O)NCC(O)=O > InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1 > DHTSUHYTYUXMOL-JTQLQIEISA-N > C13H16N2O5S > 312.342 > 312.077992322 > 4 > 37 > -1.0007489761684563 > 30.37565315251088 > 1 > 4 > 0 > 1 > 2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-sulfanylpropanamido]acetic acid > 0.99 > 0.5271682713333331 > -3.21 > 0 > -1 > 1 > -1 > 9.961083334017879 > 3.536679531837528 > -5.477003229709651 > 104.73 > 76.70710000000003 > 8 > 1 > 1.94e-01 g/l > biotin > 0 $$$$