91971609 -OEChem-03291815393D 61 65 0 1 0 0 0 0 0999 V2000 -5.9431 -0.0064 -1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3199 -0.1011 -0.7761 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0670 -3.4195 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -2.0234 -0.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9731 -0.8810 0.1144 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.8162 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6142 -0.1222 0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 3.2203 0.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 4.3339 -0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 3.1414 -0.6217 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 0.3963 0.8136 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0323 -0.3058 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6154 -0.4868 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.7344 2.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 -1.5817 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 2.0878 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0465 -0.5976 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 1.9738 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 0.5891 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 -1.0527 -0.2662 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9228 3.1533 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 -0.0853 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7349 -2.4176 -0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 4.2946 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.3291 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -0.4928 -1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8149 -0.9801 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 -1.1437 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 -1.3874 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -1.5017 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -0.1273 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3786 -2.3507 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8504 0.3981 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5247 -1.8255 0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7607 -0.4510 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 1.3345 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 0.3643 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -1.1885 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6219 0.0445 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0389 -1.4080 -0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4673 -1.2988 3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 0.1593 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0722 -1.8719 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -2.5130 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5282 -1.0203 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8127 -2.6073 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4326 -2.5049 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 5.2570 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 0.7441 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.0215 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3892 -0.3097 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8112 2.2776 -0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 4.0218 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -1.1770 1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 -1.4583 -2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3063 -4.2774 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0232 0.5545 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 -3.4220 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0368 1.4677 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2335 -2.4866 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6537 -0.0421 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 20 1 0 0 0 0 2 49 1 0 0 0 0 3 23 1 0 0 0 0 3 56 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 19 2 0 0 0 0 8 16 2 0 0 0 0 8 24 1 0 0 0 0 9 21 1 0 0 0 0 9 24 2 0 0 0 0 10 21 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 34 2 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > DBMET02022 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NWKPMPRXJGMTKQ-DIAVIDTQSA-N/SDF?record_type=3d > NC1=NC=NC2=C1C(=NN2[C@@H]1CCCN(C1)C(=O)C(O)CO)C1=CC=C(OC2=CC=CC=C2)C=C1 > InChI=1S/C25H26N6O4/c26-23-21-22(16-8-10-19(11-9-16)35-18-6-2-1-3-7-18)29-31(24(21)28-15-27-23)17-5-4-12-30(13-17)25(34)20(33)14-32/h1-3,6-11,15,17,20,32-33H,4-5,12-14H2,(H2,26,27,28)/t17-,20?/m1/s1 > NWKPMPRXJGMTKQ-DIAVIDTQSA-N > C25H26N6O4 > 474.521 > 474.201553341 > 7 > 61 > 50.04776160115705 > 1 > 3 > 0 > 0 > 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one > 2.21 > 1.5785395220000007 > -3.75 > 1 > 5 > 0 > 15.385831689120977 > 12.404880975628313 > 4.057391012492538 > 139.62 > 141.16620000000006 > 6 > 1 > 8.50e-02 g/l > 1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2,3-dihydroxypropan-1-one > 0 $$$$