71621331 -OEChem-05201910543D 53 56 0 1 0 0 0 0 0999 V2000 -3.4378 -3.8531 1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3683 1.4674 0.5134 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0344 -2.9898 -0.5567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9897 -2.1714 0.1246 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 0.9185 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 0.2265 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 3.1961 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 4.7659 -0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 4.0743 -0.3226 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2511 0.1804 0.3756 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8196 -0.2538 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2094 -1.1481 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -1.6328 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7607 2.2603 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -3.4561 0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 2.4616 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8455 1.1717 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4014 -4.3992 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 3.7706 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1809 4.4217 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 0.7687 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 -5.6526 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6706 0.4286 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 0.0238 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 -1.3015 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0486 0.9543 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 0.5595 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7114 -1.6963 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 -0.7658 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7142 0.9954 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4211 -3.3251 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9015 0.9014 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 0.4368 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -0.3464 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -1.1961 1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1804 -1.3618 1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8801 -2.2808 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2445 -1.5695 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5253 -4.0903 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 5.2426 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 3.3500 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 5.0383 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8707 -6.3549 -1.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8877 -6.0256 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -2.0343 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7996 1.9903 0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 -1.0716 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3605 1.8504 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 0.6448 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9024 0.2451 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4921 -4.3920 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8743 -3.1901 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9632 -2.7904 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 17 2 0 0 0 0 7 14 2 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 20 2 0 0 0 0 9 19 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 3 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > DB15149 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KEIPNCCJPRMIAX-HNNXBMFYSA-N/SDF?record_type=3d > COC1=CC(=CC(OC)=C1)C#CC1=NN([C@H]2CCN(C2)C(=O)C=C)C2=C1C(N)=NC=N2 > InChI=1S/C22H22N6O3/c1-4-19(29)27-8-7-15(12-27)28-22-20(21(23)24-13-25-22)18(26-28)6-5-14-9-16(30-2)11-17(10-14)31-3/h4,9-11,13,15H,1,7-8,12H2,2-3H3,(H2,23,24,25)/t15-/m0/s1 > KEIPNCCJPRMIAX-HNNXBMFYSA-N > C22H22N6O3 > 418.457 > 418.175338592 > 7 > 53 > 45.57126560168008 > 1 > 1 > 0 > 1 > 1-[(3S)-3-{4-amino-3-[2-(3,5-dimethoxyphenyl)ethynyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}pyrrolidin-1-yl]prop-2-en-1-one > 1.79 > 1.7710779086666675 > -4.02 > 1 > 4 > 0 > 19.219631061432874 > 2.578609436551579 > 108.39 > 122.81549999999996 > 6 > 1 > 3.98e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$