59509752 -OEChem-10051722353D 34 35 0 1 0 0 0 0 0999 V2000 -2.6666 -2.5777 -0.4035 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 -0.9924 1.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 1.7451 -1.3811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 0.6407 0.0022 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4722 1.2417 -0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9116 1.4332 0.9814 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2482 0.4963 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3304 0.8606 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.3209 -1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 -0.6689 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9871 1.6467 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 0.1248 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -0.7191 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3514 -1.3961 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4771 -2.1559 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3959 2.1741 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 2.4555 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0756 -0.5177 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 0.8790 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 0.1989 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 1.6653 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.1072 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6464 -0.5533 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -1.3705 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 2.6423 0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 1.3769 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 -0.7199 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 -0.2881 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 2.4258 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 2.1115 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6354 -2.6228 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3737 -2.7489 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -2.2071 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3527 -3.0656 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 12 2 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M END > DB11825 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FTBQORVNHOIASH-CKYFFXLPSA-N/SDF?record_type=3d > CCC1=C[C@@H]2[C@@H](C[C@]2(CN)CC(O)=O)C1 > InChI=1S/C12H19NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1 > FTBQORVNHOIASH-CKYFFXLPSA-N > C12H19NO2 > 209.289 > 209.141578856 > 3 > 34 > 23.428626687153766 > 1 > 2 > 0 > 0 > 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid > -1.43 > -1.28108758764954 > -2.14 > 0 > 2 > 0 > 4.544206715499851 > 9.896486843609997 > 63.31999999999999 > 59.0219 > 4 > 1 > 1.53e+00 g/l > [(1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic acid > 0 $$$$