46191454 -OEChem-01132015543D 57 59 0 0 0 0 0 0 0999 V2000 -3.7466 1.8107 -0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 0.4744 0.5039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5068 1.2248 -0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 -2.5572 0.2715 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 2.9700 0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 2.1257 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -0.2666 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 2.6417 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2323 -0.4979 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 2.3010 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 0.1575 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 0.9718 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8657 0.9532 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 -1.0226 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 -0.6856 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -2.4575 1.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 -2.1312 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 3.3941 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 3.4084 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 0.9016 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7544 -3.9226 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2758 -0.4274 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6776 -1.8987 0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0862 -2.1573 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1774 -1.6665 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 -3.6437 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -1.0923 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -0.4655 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -0.4351 -0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 -0.0283 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 -0.4068 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 -0.9862 1.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 -0.3780 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -3.1314 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2377 -2.7899 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8976 -2.1935 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2397 -2.7585 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2883 3.6159 -1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 2.8424 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6948 4.3696 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 2.8178 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 4.3545 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 3.6014 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 3.9683 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0443 -4.6467 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9940 -4.2238 1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6872 -3.9874 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -1.1135 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -2.2484 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -2.4761 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -1.6005 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7552 -4.2468 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 -0.5860 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1668 -1.8841 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4321 -2.1591 -2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4606 -3.8155 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 -4.0062 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 22 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 44 1 0 0 0 0 6 20 2 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 7 48 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 20 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 34 1 0 0 0 0 16 37 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 52 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 M END > DB12686 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HUXYBQXJVXOMKX-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)CC(=O)NC1=NNC2=C1CN(C(=O)C1CCN(C)CC1)C2(C)C > InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25) > HUXYBQXJVXOMKX-UHFFFAOYSA-N > C19H31N5O2 > 361.4817 > 361.247775261 > 4 > 57 > 0.9838992457923256 > 41.29807509940856 > 1 > 2 > 0 > 1 > N-[6,6-dimethyl-5-(1-methylpiperidine-4-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methylbutanamide > 2.01 > 1.5650183613333328 > -3.59 > 0 > 1 > 3 > 1 > 14.07395188839015 > 11.149836614603489 > 8.788007094676543 > 81.33 > 104.7277 > 4 > 1 > 9.37e-02 g/l > incyclinide > 0 $$$$