3778 -OEChem-10061700243D 35 36 0 1 0 0 0 0 0999 V2000 0.7455 1.9374 0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3007 -1.4943 0.0901 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2601 -0.2153 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -0.0377 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 0.6339 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6659 -1.3271 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.7198 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 1.5997 -1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 1.3762 1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 0.0497 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 -2.5066 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -2.5573 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 1.2777 0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -0.9146 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5374 1.5389 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8468 -0.6536 -0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3726 0.5732 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -0.1132 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 2.4603 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.0925 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3512 1.9915 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 0.7027 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 2.2219 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 1.7724 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 -2.2211 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -3.1312 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 -3.1158 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0134 -3.5342 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 -2.4867 1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3415 -2.5332 1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 2.0438 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.8670 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 2.4915 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 -1.4019 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4324 0.7767 -0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 6 11 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 13 2 0 0 0 0 10 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 14 16 2 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 M END > DB13524 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PXWLVJLKJGVOKE-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 > InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 > PXWLVJLKJGVOKE-UHFFFAOYSA-N > C14H18N2O > 230.311 > 230.141913208 > 2 > 35 > 26.427495335214473 > 1 > 0 > 0 > 1 > 1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one > 1.94 > 2.3461100943333335 > -1.40 > 0 > 2 > 0 > 0.47294779469232606 > 23.55 > 69.9235 > 2 > 1 > 9.26e+00 g/l > demex > 1 $$$$