5289289 -OEChem-10051720323D 27 28 0 1 0 0 0 0 0999 V2000 -3.0835 2.5873 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 0.2908 0.0545 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7496 -0.5625 0.5718 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7672 -1.9450 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 -2.4800 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.1067 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -1.2035 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1803 1.1707 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 -1.0446 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5331 1.3417 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3345 0.2424 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 -0.2322 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1858 0.6225 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 1.3191 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 -0.6730 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 -2.6406 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 -1.8498 -1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -2.9928 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -3.1463 -0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 1.2263 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.0208 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -1.8950 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 0.3810 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 -0.2973 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 -1.2378 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 2.5250 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 1.9371 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 14 3 0 0 0 0 14 27 1 0 0 0 0 M END > DB04307 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NRSDGDXUWMMUEV-GFCCVEGCSA-N/SDF?record_type=3d > [H][C@]1(CCC2=CC=C(O)C=C12)NCC#C > InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1 > NRSDGDXUWMMUEV-GFCCVEGCSA-N > C12H13NO > 187.2377 > 187.099714043 > 2 > 27 > 0.8917946234152495 > 21.11197316203243 > 1 > 2 > 0 > 1 > (3R)-3-[(prop-2-yn-1-yl)amino]-2,3-dihydro-1H-inden-5-ol > 1.32 > 1.886101873067292 > -3.44 > 0 > 1 > 2 > 1 > 9.721287846721927 > 7.924822034669681 > 32.26 > 56.44790000000001 > 2 > 1 > 6.79e-02 g/l > tetrahydrofolic acid > 1 $$$$