6919078 -OEChem-10051719273D 29 29 0 0 0 0 0 0 0999 V2000 2.2144 1.6993 0.1451 O 0 5 0 0 0 0 0 0 0 0 0 0 3.3034 -0.2979 -0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -2.3647 0.7012 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1528 -0.1744 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -0.8307 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 1.2687 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -0.7328 -0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 1.3630 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -1.0060 1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 0.7071 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -0.1287 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 0.4971 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 -1.8694 -1.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -0.3041 -2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5279 1.9110 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 1.7012 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7142 -1.3564 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3785 -1.1328 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2307 2.4167 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9863 0.8915 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -1.1164 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8991 -0.6084 1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1121 1.2862 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 0.7314 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 0.4926 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -1.1097 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -2.9300 1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3534 -2.3981 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -2.8717 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 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 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 M CHG 2 1 -1 3 1 M END > DB00996 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UGJMXCAKCUNAIE-UHFFFAOYSA-N/SDF?record_type=3d > NCC1(CC(O)=O)CCCCC1 > InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) > UGJMXCAKCUNAIE-UHFFFAOYSA-N > C9H17NO2 > 171.2368 > 171.125928793 > 3 > 29 > 0.007248837103369432 > 18.924949589297057 > 1 > 2 > 0 > 0 > 2-[1-(aminomethyl)cyclohexyl]acetic acid > -1.88 > -1.2730330706628035 > -1.60 > 0 > 0 > 1 > 0 > 4.631304562358616 > 9.91459783435351 > 63.31999999999999 > 46.328300000000006 > 3 > 1 > 4.34e+00 g/l > biotin > 0 $$$$