9884366 -OEChem-10051722483D 49 51 0 1 0 0 0 0 0999 V2000 6.1714 -0.4068 -0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 0.3088 -0.2084 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 0.4165 -0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 1.6336 -0.4082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -1.6953 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6182 -1.6262 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 0.1347 0.8961 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 -0.1511 -0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7308 0.6076 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -0.3562 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1148 0.9399 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6526 -0.3383 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 1.8098 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 0.3429 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -0.8412 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 1.6562 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3876 -2.2604 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 0.3781 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 3.1646 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 0.0369 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 -3.7446 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2666 0.6998 2.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -0.2197 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8244 -0.1586 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8069 -0.3309 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1048 -0.8939 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 0.4924 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 1.6837 -0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 1.4058 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 -1.2691 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4577 -0.1378 -2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -1.6562 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 2.2099 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 2.3745 1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 0.9454 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 3.1935 -1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2445 3.9078 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 3.4701 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2478 -0.0051 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -3.9428 1.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 -4.1853 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -4.2041 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -0.0419 2.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 0.6916 2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8174 1.6977 2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 -0.4591 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8690 -0.5522 0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3960 -1.0756 1.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7255 0.6772 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 5 10 1 0 0 0 0 5 17 2 0 0 0 0 6 12 2 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 11 16 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 M END > DB12572 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LBWQSAZEYIZZCE-SNVBAGLBSA-N/SDF?record_type=3d > CC[C@@H](C)NC1=NC(C)=NC2=C(C(C)=NN12)C1=CC=C(OC)N=C1C > InChI=1S/C18H24N6O/c1-7-10(2)19-18-22-13(5)21-17-16(12(4)23-24(17)18)14-8-9-15(25-6)20-11(14)3/h8-10H,7H2,1-6H3,(H,19,21,22)/t10-/m1/s1 > LBWQSAZEYIZZCE-SNVBAGLBSA-N > C18H24N6O > 340.431 > 340.201159417 > 6 > 49 > 38.542004422003934 > 1 > 1 > 0 > 1 > N-[(2R)-butan-2-yl]-8-(6-methoxy-2-methylpyridin-3-yl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine > 3.74 > 3.366818503666666 > -4.40 > 0 > 3 > 0 > 18.847308329860756 > 3.1235859073326937 > 77.23 > 109.86960000000002 > 4 > 1 > 1.36e-02 g/l > pexacerfont > 0 $$$$