16122632 -OEChem-10051721103D 38 41 0 1 0 0 0 0 0999 V2000 -3.5066 2.3878 -0.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -1.9113 -0.0526 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 1.6954 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9228 -2.0953 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.2865 -0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0532 1.4832 0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5794 1.2568 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 0.1789 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 0.8348 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9903 0.5838 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 1.7186 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 0.6188 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.3729 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5888 1.5077 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -0.6323 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0646 -0.4985 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3855 -0.3306 -1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -0.7730 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 -1.6856 1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 -1.5175 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3239 -2.1950 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 -2.7522 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7488 1.4663 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 2.0120 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5823 0.2240 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 2.2440 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -0.1457 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 1.8725 1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 3.2793 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4953 2.6007 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6585 -0.1124 2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2325 0.1629 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -2.1915 -0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9569 -2.2134 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5255 -1.9164 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8935 -3.1197 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -3.8265 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3752 2.3516 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 15 1 0 0 0 0 2 22 1 0 0 0 0 2 33 1 0 0 0 0 3 12 1 0 0 0 0 3 23 2 0 0 0 0 4 18 1 0 0 0 0 4 22 2 0 0 0 0 5 18 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 11 14 2 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 17 20 2 0 0 0 0 17 32 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > DB07855 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CWHMAWBXRCDOEB-HNNXBMFYSA-N/SDF?record_type=3d > [H][C@](N)(C1=CC=CC=C1)C1=CC=C(C=C1)C1=C2N=CNC2=NC=N1 > InChI=1S/C18H15N5/c19-15(12-4-2-1-3-5-12)13-6-8-14(9-7-13)16-17-18(22-10-20-16)23-11-21-17/h1-11,15H,19H2,(H,20,21,22,23)/t15-/m0/s1 > CWHMAWBXRCDOEB-HNNXBMFYSA-N > C18H15N5 > 301.3452 > 301.132745505 > 4 > 38 > 0.8283196791661399 > 32.64199255379994 > 1 > 2 > 0 > 1 > (1S)-1-phenyl-1-[4-(9H-purin-6-yl)phenyl]methanamine > 2.13 > 2.4290479671217784 > -3.89 > 0 > 1 > 4 > 1 > 10.236292067507826 > 8.738654997761449 > 80.48 > 89.1058 > 3 > 1 > 3.88e-02 g/l > biotin > 0 $$$$