25227462 -OEChem-10051722343D 65 69 0 1 0 0 0 0 0999 V2000 3.8878 -2.9826 -0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 2.0252 0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.4804 0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7244 3.3263 0.1543 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 2.5171 0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 -0.1925 0.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 0.1137 -0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -1.9399 2.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 0.7760 -0.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1063 -0.8193 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 2.9147 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 2.6200 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2826 0.4483 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 1.3014 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 3.6926 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 3.6323 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 1.2758 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7418 1.1703 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 -0.6962 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4225 -2.0424 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0169 -0.7924 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 -0.2152 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 -1.1368 -1.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3796 -0.5365 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8108 -1.5365 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -3.2615 3.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7142 -1.3074 3.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 -1.2249 -3.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -0.6247 -2.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1732 -1.8071 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 -0.9689 -3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5881 0.4180 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4352 -3.2086 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -3.9583 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5712 1.5397 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -0.1401 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 -0.1862 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 3.1499 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 3.8708 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 4.6690 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 4.6056 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2399 3.8094 1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 3.0467 2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 4.3294 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2816 -0.8662 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9517 0.0463 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -0.7504 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 -2.4239 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 -2.7721 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1842 -1.3576 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9933 -0.2695 -0.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 -3.7121 2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 -3.9451 3.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9123 -3.1838 4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9537 -0.2797 3.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2453 -1.2382 4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6518 -1.8649 3.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 -1.4965 -4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0309 -0.4261 -2.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6563 -1.0385 -4.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4209 -3.6466 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -5.0355 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 1.7028 -1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 2.4680 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4526 1.3067 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 34 1 0 0 0 0 2 18 2 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 17 2 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 45 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 22 2 0 0 0 0 9 32 1 0 0 0 0 10 30 1 0 0 0 0 10 32 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 51 1 0 0 0 0 25 30 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 31 60 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 M END > DB11775 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYCPARAPKDAOEN-LJQANCHMSA-N/SDF?record_type=3d > CN(C)C[C@@H](NC(=O)N1CC2=C(NN=C2NC2=C3SC=CC3=NC(C)=N2)C1(C)C)C1=CC=CC=C1 > InChI=1S/C25H30N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)(H2,26,27,29,30,31)/t19-/m1/s1 > AYCPARAPKDAOEN-LJQANCHMSA-N > C25H30N8OS > 490.63 > 490.226328792 > 6 > 65 > 53.894175572354335 > 1 > 3 > 0 > 0 > N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carboxamide > 3.80 > 3.856673326000001 > -4.83 > 1 > 5 > 1 > 14.407510614503963 > 10.357797981455859 > 8.10337736239086 > 102.07000000000001 > 139.29369999999997 > 6 > 1 > 7.32e-03 g/l > N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-({2-methylthieno[3,2-d]pyrimidin-4-yl}amino)-1H,4H-pyrrolo[3,4-c]pyrazole-5-carboxamide > 0 $$$$