5289411 -OEChem-10051721233D 49 51 0 0 0 0 0 0 0999 V2000 2.4002 0.0488 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 -2.1284 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6151 1.2258 0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 -1.2190 0.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6152 -3.6189 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -2.5124 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9964 -2.2446 0.2898 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.7249 0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1518 2.7158 -0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 2.4306 0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 2.5783 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 3.6609 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1397 3.8727 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2433 4.9535 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 5.0924 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5196 1.1565 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -1.1952 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 -2.3224 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -3.5197 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -2.4469 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -1.5246 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1814 -0.2453 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -1.8202 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4441 0.4362 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 0.7340 -0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7205 -0.8408 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 1.4578 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 2.3486 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 2.5664 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0347 1.7336 -0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 3.5721 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 3.7133 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7961 3.8256 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 3.9749 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 5.8125 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 4.9690 1.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8374 5.9939 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 5.2217 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 1.0692 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 1.2032 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -3.4656 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -4.8021 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -4.9330 0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.0152 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -2.8112 0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 1.6993 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7016 -1.0970 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8549 3.4482 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 2.9909 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 7 2 0 0 0 0 3 27 2 0 0 0 0 4 17 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 21 1 0 0 0 0 6 41 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 27 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > DB08572 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YBKLJTXDSBEVRV-UHFFFAOYSA-N/SDF?record_type=3d > NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C(N=O)C(N)=N2)C=C1 > InChI=1S/C18H22N6O3/c19-15-14(24-26)17(27-10-11-4-2-1-3-5-11)23-18(22-15)21-13-8-6-12(7-9-13)16(20)25/h6-9,11H,1-5,10H2,(H2,20,25)(H3,19,21,22,23) > YBKLJTXDSBEVRV-UHFFFAOYSA-N > C18H22N6O3 > 370.4057 > 370.1753386 > 7 > 49 > 0.0004140036134172868 > 39.38233645597038 > 1 > 3 > 0 > 1 > 4-{[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino}benzamide > 3.16 > 4.06339672 > -3.90 > 1 > 0 > 3 > 0 > 15.686651083080148 > 11.610725434743275 > 3.6422076747015804 > 145.57999999999998 > 103.3419 > 7 > 1 > 4.71e-02 g/l > biotin > 0 $$$$