3108 -OEChem-10051719273D 76 79 0 0 0 0 0 0 0999 V2000 5.0685 -1.8310 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -0.0906 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0698 1.8294 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 0.0940 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5136 -2.9420 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 2.9416 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -1.9105 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 1.9101 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 0.4838 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -0.4842 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -0.8508 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 0.8512 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -4.1272 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4416 -3.1940 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 4.1269 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 3.1934 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0503 -5.0824 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -4.1537 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 5.0822 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 4.1532 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9803 -5.4269 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 5.4265 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -1.7712 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2547 1.7707 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4134 0.5612 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.5617 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 -0.7562 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2786 0.7558 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -2.1471 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 0.3469 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3336 2.1477 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 -0.3463 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -2.7244 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 0.8978 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 2.7234 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 -0.8955 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -3.8413 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -4.6356 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8781 -3.6409 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 -2.2901 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 3.8411 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 4.6352 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 3.6403 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 2.2895 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 -5.9980 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 -4.6182 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -3.6551 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1766 -4.4064 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 5.9979 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 4.6183 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 3.6548 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 4.4058 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -5.9945 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7964 -6.0655 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 5.9939 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 6.0652 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 -2.8399 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3644 -2.0439 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 1.1072 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 0.1092 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3636 2.0453 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 2.8411 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5088 -0.1087 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1069 -1.1077 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9001 -3.6836 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -2.8816 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2706 1.7779 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6469 1.1837 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 3.6829 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 2.8797 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2707 -1.7754 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6464 -1.1813 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0825 -2.2382 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2606 0.3010 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0842 2.2355 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2585 -0.2965 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 73 1 0 0 0 0 2 34 1 0 0 0 0 2 74 1 0 0 0 0 3 35 1 0 0 0 0 3 75 1 0 0 0 0 4 36 1 0 0 0 0 4 76 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 7 23 2 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 8 28 1 0 0 0 0 9 25 1 0 0 0 0 9 27 2 0 0 0 0 10 26 1 0 0 0 0 10 28 2 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 28 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 20 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 34 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 35 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > DB00975 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IZEKFCXSFNUWAM-UHFFFAOYSA-N/SDF?record_type=3d > OCCN(CCO)C1=NC2=C(N=C(N=C2N2CCCCC2)N(CCO)CCO)C(=N1)N1CCCCC1 > InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2 > IZEKFCXSFNUWAM-UHFFFAOYSA-N > C24H40N8O4 > 504.6256 > 504.317251808 > 12 > 76 > 0.009137813345862571 > 56.92635212313209 > 0 > 4 > 0 > 0 > 2-({6-[bis(2-hydroxyethyl)amino]-4,8-bis(piperidin-1-yl)-[1,3]diazino[5,4-d]pyrimidin-2-yl}(2-hydroxyethyl)amino)ethan-1-ol > 1.52 > 1.8063892579999996 > -2.74 > 1 > 0 > 4 > 0 > 15.397674874733832 > 14.971635373079284 > 3.5410932251516574 > 145.44 > 142.77939999999998 > 12 > 0 > 9.22e-01 g/l > biotin > 0 $$$$