447653 -OEChem-03271815553D 57 60 0 1 0 0 0 0 0999 V2000 4.3116 -0.4181 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 1.1407 1.8085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7062 1.2326 0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2662 1.3563 -1.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 2.5432 -1.4702 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -1.3893 -0.2561 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -3.1533 0.2007 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6305 -3.6800 -0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 1.5203 0.8009 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1351 0.9650 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3271 0.4116 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 1.0061 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 2.5238 -0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 1.2392 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -1.0161 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 0.9177 1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1176 2.8124 -1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.8574 -2.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 3.5619 0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7916 0.8891 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -1.0874 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 1.9010 2.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 3.2640 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 -1.8943 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -2.4608 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -2.7195 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -2.3668 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9263 -0.4939 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 -3.0528 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -1.1798 1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -3.2304 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 2.6139 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2024 -0.1293 -0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 1.3093 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 1.3618 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.3882 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9048 -0.1144 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5859 3.1084 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 3.3317 -1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4992 3.1934 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 1.0975 -3.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7728 1.2794 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 -0.2346 -2.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 4.5820 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 1.7803 -3.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 0.4056 -3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5196 0.2050 -3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5691 1.7086 3.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 0.1700 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 4.0400 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1724 -1.5745 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1579 -2.8334 0.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8474 0.4837 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3044 -4.1612 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -4.0488 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1895 -0.7004 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 -3.9997 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 21 1 0 0 0 0 2 9 1 0 0 0 0 2 49 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 10 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 13 2 0 0 0 0 5 14 1 0 0 0 0 6 15 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 7 54 1 0 0 0 0 8 26 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 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 23 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 50 1 0 0 0 0 24 31 2 0 0 0 0 24 51 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > DB07889 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VCPXSBULBDYRLT-SFHVURJKSA-N/SDF?record_type=3d > [H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)C1=C(C)N=C2C=CC=CN12 > InChI=1S/C23H26N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h4-13,18,30H,14-15H2,1-3H3,(H,24,26,27)/t18-/m0/s1 > VCPXSBULBDYRLT-SFHVURJKSA-N > C23H26N6O2 > 418.4915 > 418.211724106 > 7 > 57 > 45.99179190912497 > 1 > 2 > 0 > 1 > (2S)-1-(dimethylamino)-3-{4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]phenoxy}propan-2-ol > 3.09 > 2.269836156666667 > -4.10 > 1 > 4 > 1 > 14.40823785668723 > 13.804536586223069 > 8.698720020697078 > 87.81 > 120.71089999999998 > 8 > 1 > 3.30e-02 g/l > (2S)-1-(dimethylamino)-3-{4-[(4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]phenoxy}propan-2-ol > 0 $$$$