10224714 -OEChem-10051721213D 61 64 0 1 0 0 0 0 0999 V2000 7.3365 1.8161 -1.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -2.7052 0.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9301 2.0262 -0.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9508 -0.3116 0.0563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 -2.7193 0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.1373 -0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 0.9373 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4203 1.2235 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8991 -3.2072 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 2.0936 -0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1619 -1.3962 0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -1.4266 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 3.4913 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -0.2008 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 0.8405 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -3.4611 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6837 -2.8567 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6347 -2.7544 1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 1.7711 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 1.0966 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 3.8664 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4886 0.8391 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1679 0.6553 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1595 0.7886 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.3640 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 0.4167 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5337 0.5498 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6503 0.1157 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1449 -1.1747 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5255 -1.3397 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7573 1.0238 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3541 -0.2246 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -4.3017 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7868 1.3787 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 4.2465 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9209 3.5435 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 2.8786 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -4.5416 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 -3.1730 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6561 -3.3609 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -1.7814 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 -1.6743 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6078 -3.2515 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 -3.0031 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6112 0.7781 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 2.4983 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7831 -1.0191 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 1.6493 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7397 1.7460 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5956 3.1271 2.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 3.9446 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 4.8378 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6452 0.6925 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 0.9303 2.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 1.1445 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 0.2739 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 0.5117 2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 -2.0401 0.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9551 -2.3354 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3592 1.9252 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4329 -0.3294 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 55 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 11 2 0 0 0 0 4 15 1 0 0 0 0 5 12 1 0 0 0 0 5 16 2 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 47 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 28 1 0 0 0 0 8 31 2 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 M END > DB08463 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOCBJBNQIQQQGT-LJQANCHMSA-N/SDF?record_type=3d > [H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1 > InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1 > HOCBJBNQIQQQGT-LJQANCHMSA-N > C24H29N7O > 431.5334 > 431.243358585 > 7 > 61 > 0.13259468436830285 > 49.60155682401019 > 1 > 3 > 0 > 1 > (2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol > 4.24 > 3.708186331333335 > -4.39 > 1 > 0 > 4 > 0 > 15.423585055948147 > 14.323028608363002 > 5.269670474422032 > 100.78 > 128.7516 > 9 > 1 > 1.77e-02 g/l > biotin > 0 $$$$