16122642 -OEChem-10051721233D 49 52 0 1 0 0 0 0 0999 V2000 -3.3143 -4.4217 2.2691 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 2.8954 -0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0837 2.7629 -1.9418 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -2.9750 -0.7916 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -2.0331 -0.4852 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 3.8883 1.7148 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 1.7115 -0.9917 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3642 0.3914 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1769 1.6373 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1062 -0.7862 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3541 -1.2488 -0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7186 0.8861 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -0.9379 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -0.3950 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 1.9040 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2707 -2.5578 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 2.8786 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 1.2436 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 1.8898 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 0.3507 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 -1.5900 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 -1.0412 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9498 2.9107 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 -3.4562 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 3.8467 1.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 -2.6778 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 -2.1290 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6353 -2.9474 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 2.0001 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 0.5338 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 0.1337 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 0.8658 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 1.3716 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -0.7027 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 2.5324 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 3.6375 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3819 2.2608 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 1.1515 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2027 0.6435 0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -1.3913 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 -0.4081 0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 -3.8945 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 2.9789 2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4848 -3.5527 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4845 -4.4600 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5539 -3.0635 -1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 4.6421 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 -3.3053 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -2.3249 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 4 42 1 0 0 0 0 5 13 2 0 0 0 0 6 23 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 20 1 0 0 0 0 14 34 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 40 1 0 0 0 0 22 27 2 0 0 0 0 22 41 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 M END > DB08569 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VLPMRZSKJUTRBQ-IBGZPJMESA-N/SDF?record_type=3d > [H][C@@](N)(COC1=CN=CC(=C1)C1=CC2=C(NN=C2C)C=C1)CC1=CC=C(Br)C=C1 > InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1 > VLPMRZSKJUTRBQ-IBGZPJMESA-N > C22H21BrN4O > 437.332 > 436.089873961 > 4 > 49 > 0.9971918412818997 > 44.09271352895492 > 1 > 2 > 0 > 1 > (2S)-1-(4-bromophenyl)-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propan-2-amine > 4.16 > 3.744229735666666 > -5.30 > 1 > 1 > 4 > 1 > 14.173014456118514 > 9.279285991874636 > 76.82 > 114.71750000000002 > 6 > 1 > 2.18e-03 g/l > tetrahydrofolic acid > 0 $$$$