46926350 -OEChem-10051722393D 57 60 0 1 0 0 0 0 0999 V2000 -2.8740 2.5865 -3.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7650 1.4952 -1.7573 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6598 1.1526 0.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -1.0618 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 -1.8060 -0.0795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9158 -0.3759 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -2.9456 -0.3252 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 1.0634 -0.7394 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9120 1.2492 -0.2094 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0800 1.6074 0.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 2.8032 1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 2.2698 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 2.5760 2.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 2.2352 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 0.1436 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 1.6145 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 0.4680 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 -0.5278 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3157 -2.0473 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 -3.3840 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7259 -4.1310 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -3.8800 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 0.8791 0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 -4.4606 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 0.7261 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 1.1935 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7501 0.1179 1.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 -0.0184 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8102 0.4574 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1743 0.2729 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9904 1.7974 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2947 0.7417 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6048 2.9546 2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 3.7151 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 3.1552 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4649 2.0417 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 3.4606 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 1.7390 3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 3.1663 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 2.5387 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5316 0.7478 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 1.3081 -2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 1.4874 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 2.1672 -4.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4789 -1.2017 0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -3.5533 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 -5.0681 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1596 -4.8883 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 1.6434 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 1.2477 1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6657 -3.5486 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 -5.0263 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -5.0626 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 1.6760 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 -0.2543 2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6786 -0.4921 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8805 0.3893 0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 18 1 0 0 0 0 6 23 1 0 0 0 0 6 45 1 0 0 0 0 7 22 2 0 0 0 0 8 26 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 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 13 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 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 2 2 -1 8 1 M END > DB12021 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PIMQWRZWLQKKBJ-SFHVURJKSA-N/SDF?record_type=3d > CCC1=C2N=C(C=C(NCC3=CC=C[N+]([O-])=C3)N2N=C1)N1CCCC[C@H]1CCO > InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 > PIMQWRZWLQKKBJ-SFHVURJKSA-N > C21H28N6O2 > 396.495 > 396.227374166 > 6 > 57 > 44.17909965967925 > 1 > 2 > 0 > 1 > 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate > 2.40 > 1.4021678913333342 > -3.88 > 1 > 4 > 0 > 15.923358770525525 > 4.627146910237245 > 92.63 > 126.34289999999997 > 7 > 1 > 5.24e-02 g/l > 3-[({3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl}amino)methyl]pyridin-1-ium-1-olate > 0 $$$$