9859632 -OEChem-10051722543D 27 27 0 1 0 0 0 0 0999 V2000 5.1796 0.4323 0.7957 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -0.9595 -1.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 -1.5054 0.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 -0.1747 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 1.8117 -0.0525 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9953 -2.3312 -0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 1.1578 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 0.6763 -0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5504 0.0272 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 0.1018 -0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.0520 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 1.3540 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -0.3482 0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9257 -0.9499 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7916 1.4560 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.3040 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1955 1.5917 0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4098 1.9262 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2756 0.2429 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 2.2650 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 2.2150 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 1.4941 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -1.8488 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 2.4395 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 -2.4353 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 -3.1544 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -2.1617 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 9 2 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 13 2 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 20 1 0 0 0 0 14 16 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 M END > DB12878 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HQLHZNDJQSRKDT-QMMMGPOBSA-N/SDF?record_type=3d > N[C@@H](CC(=O)C1=C(N)C=C(Cl)C=C1)C(O)=O > InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m0/s1 > HQLHZNDJQSRKDT-QMMMGPOBSA-N > C10H11ClN2O3 > 242.66 > 242.0458199 > 5 > 27 > 23.120422356122408 > 1 > 3 > 0 > 0 > (2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid > -1.33 > -1.303924146730114 > -2.58 > 0 > 1 > 0 > 16.018915221402896 > 0.9249893681811985 > 8.964495657296467 > 106.41 > 59.855000000000004 > 4 > 1 > 6.34e-01 g/l > (2S)-2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid > 0 $$$$