59472121 -OEChem-11061709423D 58 61 0 0 0 0 0 0 0999 V2000 7.0850 -1.6296 -0.5468 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6953 -3.0244 -0.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 -1.0267 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.1031 -0.9427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 1.0063 -0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 3.7734 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 -0.7253 -0.9704 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5361 -1.6922 -0.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 3.8314 0.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9120 -1.3969 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6188 -0.6572 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0141 -1.8365 2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2348 -2.1485 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6244 0.6810 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4551 -1.2275 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 0.8784 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4664 1.4487 -0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 -0.4596 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 1.6746 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1845 1.7461 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7394 -0.3275 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 0.9921 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3603 0.0209 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4140 -1.0025 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 3.0337 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 1.1161 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8438 -1.3629 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6791 0.6711 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 -1.6637 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 3.1051 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0163 0.3337 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4745 -2.0011 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9273 -2.0275 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1207 -0.3245 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5635 -1.7988 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7728 -1.9771 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -1.8196 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0838 -3.2278 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1511 -1.1766 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6496 -2.8610 2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5203 1.1453 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4287 -2.2665 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 2.4805 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 -0.9306 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 3.5976 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 1.8675 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8887 -2.2108 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3579 -0.5314 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 1.7218 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -2.4650 -0.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 1.1230 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7715 -3.0460 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0804 -2.4907 -1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 3.5741 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 4.8207 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4632 -1.1844 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0171 -2.8988 0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4256 -2.2673 -1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 20 2 0 0 0 0 6 25 1 0 0 0 0 6 30 2 0 0 0 0 7 23 2 0 0 0 0 8 27 1 0 0 0 0 8 33 1 0 0 0 0 8 53 1 0 0 0 0 9 30 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 12 1 0 0 0 0 10 13 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 39 1 0 0 0 0 12 40 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 15 18 2 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 25 2 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 24 31 2 0 0 0 0 24 32 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 29 32 2 0 0 0 0 29 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB11794 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JZCWLJDSIRUGIN-UHFFFAOYSA-N/SDF?record_type=3d > CNCC1=CC=C(C=C1)C1=NOC(=C1)C1=NC(=CN=C1N)C1=CC=C(C=C1)S(=O)(=O)C(C)C > InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27) > JZCWLJDSIRUGIN-UHFFFAOYSA-N > C24H25N5O3S > 463.56 > 463.167810859 > 7 > 58 > 50.75552106386192 > 1 > 2 > 0 > 1 > 3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine > 3.10 > 3.163624911000001 > -4.06 > 1 > 4 > 1 > 18.37770001618734 > 16.519290814298213 > 9.222828092017512 > 124.0 > 128.6232 > 7 > 1 > 4.01e-02 g/l > 3-(3-{4-[(methylamino)methyl]phenyl}-1,2-oxazol-5-yl)-5-[4-(propane-2-sulfonyl)phenyl]pyrazin-2-amine > 0 $$$$