10252640 -OEChem-10051722483D 56 60 0 0 0 0 0 0 0999 V2000 5.4286 -0.0916 -0.4100 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 4.3074 0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -1.2927 -1.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 1.8002 -0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -1.3305 0.3846 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8656 -2.2847 -0.4667 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -0.1353 0.6985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 0.7401 -1.9962 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 0.4578 -2.2079 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 -1.4895 1.7366 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 2.6370 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 4.1115 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 2.3264 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 4.5787 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 2.9104 0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 0.4781 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3068 0.0906 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1776 -0.5719 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6387 -1.2552 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4656 0.7256 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 -1.8835 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.3070 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -2.5273 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 -0.7379 -1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5379 -3.1326 1.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -1.5376 -1.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -1.3015 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1816 -1.9437 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 -0.5144 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -3.0475 1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8575 0.2206 1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 2.4443 1.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 4.7045 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4086 4.3034 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 1.2501 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 2.7870 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0532 4.1109 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 5.6610 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 2.7851 1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 2.4080 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 2.0805 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6434 1.7789 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -2.7121 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7572 -2.2675 0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4116 -3.2455 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4941 -3.4071 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1508 -4.0339 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -2.4261 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 -1.3276 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 -2.6045 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -3.9037 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4724 -3.3885 2.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2308 -2.7243 1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 -0.1612 2.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8209 0.1060 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6217 1.2876 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 4 41 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 5 23 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 24 2 0 0 0 0 10 28 1 0 0 0 0 10 29 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > DB12542 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AWDJJMXJUOHGLC-UHFFFAOYSA-N/SDF?record_type=3d > CCN1N=CC2=C(NC3CCOCC3)C(=CN=C12)C1=NN=C(CC2=C(C)N=C(C)S2)O1 > InChI=1S/C21H25N7O2S/c1-4-28-20-15(11-23-28)19(25-14-5-7-29-8-6-14)16(10-22-20)21-27-26-18(30-21)9-17-12(2)24-13(3)31-17/h10-11,14H,4-9H2,1-3H3,(H,22,25) > AWDJJMXJUOHGLC-UHFFFAOYSA-N > C21H25N7O2S > 439.54 > 439.179044247 > 7 > 56 > 47.03163864561846 > 1 > 1 > 0 > 0 > 5-{5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-ethyl-N-(oxan-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine > 3.14 > 0.36982718433333445 > -3.80 > 1 > 5 > 0 > 3.324198896792965 > 103.78 > 141.7172 > 6 > 1 > 7.01e-02 g/l > 5-{5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1,3,4-oxadiazol-2-yl}-1-ethyl-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine > 0 $$$$