46937081 -OEChem-10051721053D 65 69 0 0 0 0 0 0 0999 V2000 -2.2655 -0.1276 -0.8296 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 -0.2832 0.0809 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 0.0377 0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9060 -0.0443 1.6069 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1189 -2.1045 1.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2372 0.2173 3.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 1.3382 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0175 2.2283 -1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3711 1.8238 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 3.6999 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9692 3.2971 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 4.1757 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 -1.1251 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 -0.6572 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 -0.8563 -2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -2.0235 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 -2.3113 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -0.7057 -1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -1.4702 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 0.8372 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 1.1543 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 -1.0789 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 -0.4244 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2936 -2.7470 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 0.4599 -2.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2864 -1.7305 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 -0.7702 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 0.6006 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 -1.5899 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 0.2819 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 -0.1019 2.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 1.4261 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1414 1.6937 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 1.2198 0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 2.1275 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 1.9077 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 4.3122 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6757 3.6275 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0901 3.4161 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 3.8421 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 4.1654 0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 5.2134 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 0.0050 -3.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 -1.7015 -3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 -3.2789 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 -2.1760 -0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -1.9816 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 0.5764 1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 1.7453 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 1.9268 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 1.5741 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2112 -0.7311 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3364 -1.9768 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 -3.8152 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.2649 -2.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -2.6491 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 1.5103 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 -2.4030 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8621 -0.6050 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8028 0.6738 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4065 1.0277 2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7465 -0.7487 2.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2714 0.8183 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 0.8973 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 0.6753 4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 14 2 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 30 1 0 0 0 0 5 24 1 0 0 0 0 5 27 2 0 0 0 0 6 31 1 0 0 0 0 6 64 1 0 0 0 0 6 65 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 45 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 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 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 54 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 M END > DB07563 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GCJSOJRPNOWSEH-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=CC=C(CC2=CC3=CN=C(CN)N=C3N2C2CCCCC2)C=C1 > InChI=1S/C25H34N6/c1-29-11-13-30(14-12-29)21-9-7-19(8-10-21)15-23-16-20-18-27-24(17-26)28-25(20)31(23)22-5-3-2-4-6-22/h7-10,16,18,22H,2-6,11-15,17,26H2,1H3 > GCJSOJRPNOWSEH-UHFFFAOYSA-N > C25H34N6 > 418.5777 > 418.284495118 > 5 > 65 > 1.628292555628991 > 49.33008905244151 > 1 > 1 > 0 > 1 > 1-(7-cyclohexyl-6-{[4-(4-methylpiperazin-1-yl)phenyl]methyl}-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methanamine > 4.04 > 3.8870445240000007 > -3.98 > 0 > 2 > 5 > 2 > 8.076947127757462 > 63.21000000000001 > 127.90379999999998 > 5 > 1 > 4.42e-02 g/l > tetrahydrofolic acid > 0 $$$$