23727982 -OEChem-10051721163D 35 37 0 0 0 0 0 0 0999 V2000 0.3484 1.6734 0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -2.3728 -0.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -0.5718 0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5608 -0.8550 0.9519 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 -0.8981 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5048 -0.3480 2.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4337 -0.4202 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -1.3610 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 -1.0824 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 0.9297 0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 -2.5535 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0166 -1.2098 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 2.8283 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 1.5088 0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 3.0917 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 0.7301 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -1.4240 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 4.3051 -1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1145 -1.2518 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -0.7187 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6183 -3.5179 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 -3.0826 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 2.6819 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 3.6820 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 2.5454 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.2089 -0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 3.2318 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 1.1649 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 -1.7046 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 5.2061 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 4.1661 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6042 4.4715 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7736 -1.3963 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 -0.2325 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9269 -0.2008 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 9 2 0 0 0 0 3 16 1 0 0 0 0 4 12 2 0 0 0 0 4 20 1 0 0 0 0 5 19 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 10 14 1 0 0 0 0 11 21 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 M END > DB08182 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZHMRPXZRUZLCNL-UHFFFAOYSA-N/SDF?record_type=3d > CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1 > InChI=1S/C14H15N5O/c1-2-7-20-11-4-6-16-13-12(11)9(8-18-13)10-3-5-17-14(15)19-10/h3-6,8H,2,7H2,1H3,(H,16,18)(H2,15,17,19) > ZHMRPXZRUZLCNL-UHFFFAOYSA-N > C14H15N5O > 269.3018 > 269.127660127 > 5 > 35 > 0.030680076460468175 > 27.94280598758164 > 1 > 2 > 0 > 1 > 4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine > 2.35 > 1.9028819166666666 > -2.96 > 0 > 0 > 3 > 0 > 16.51676805282014 > 12.65276859679886 > 4.508755684650528 > 89.71000000000001 > 76.75089999999999 > 4 > 1 > 2.95e-01 g/l > tetrahydrofolic acid > 0 $$$$