1021 -OEChem-10051719523D 30 30 0 0 0 0 0 0 0999 V2000 1.3739 -3.4792 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6648 0.6043 1.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4626 -2.1978 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 -0.6493 -0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5954 2.0628 -0.8572 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 1.5117 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 0.1432 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 0.7382 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 0.9895 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 0.1784 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 1.9143 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -1.1376 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 0.8913 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4488 0.6248 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 -2.2986 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 0.1038 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 0.4820 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 -0.9176 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2495 2.6638 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 -1.3352 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 -1.1073 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 2.8462 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7271 -0.1570 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 1.3835 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 0.2797 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 1.7203 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 1.4191 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 0.9944 2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 -4.2252 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5874 0.2813 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 29 1 0 0 0 0 2 16 1 0 0 0 0 2 30 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > DB02272 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QSHWIQZFGQKFMA-UHFFFAOYSA-N/SDF?record_type=3d > NCC1=C(CC(O)=O)C(CCC(O)=O)=CN1 > InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16) > QSHWIQZFGQKFMA-UHFFFAOYSA-N > C10H14N2O4 > 226.2292 > 226.095356946 > 5 > 30 > -1.0125540864315656 > 22.557878019255046 > 1 > 4 > 0 > 0 > 3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid > -2.40 > -2.6797758986088773 > -1.92 > 0 > -1 > 1 > -1 > 4.3999884503565605 > 3.6647253376201103 > 8.782950994059014 > 116.41 > 56.3839 > 6 > 1 > 2.72e+00 g/l > biotin > 0 $$$$