16040294 -OEChem-10051721123D 48 52 0 0 0 0 0 0 0999 V2000 0.9069 -2.9532 0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -1.7969 0.6764 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -1.3556 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 0.8120 -0.1872 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 2.7346 0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1067 2.9727 -0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3805 0.3900 1.3284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -5.4837 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -5.8174 -0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -6.2472 -0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -4.0395 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9474 -3.5604 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8604 -2.2019 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1106 0.0426 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 0.5422 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5174 1.9370 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 2.1289 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.2819 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7946 2.4742 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 0.2816 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 2.7152 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9318 1.6613 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 1.6090 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 3.5652 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 2.2048 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 1.3541 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5664 3.3103 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4652 1.9323 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 1.0697 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -6.0480 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 -6.5822 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6294 -5.0273 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -5.7455 -1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5341 -7.3008 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -4.1308 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 -2.9282 1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 -1.7930 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -1.3637 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 3.5511 0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 3.9348 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 -0.3515 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9149 2.1094 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0306 0.9452 -1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 4.4295 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4075 0.4937 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2779 3.9802 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0208 2.8785 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 1.4660 -1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 36 1 0 0 0 0 2 13 2 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 16 1 0 0 0 0 5 17 2 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 29 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 27 2 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > DB07966 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NVMCVWOODOWOLT-UHFFFAOYSA-N/SDF?record_type=3d > N#CCC1=CC=C(NC2=NC3=CC=CC=C3C(NC3=NNC(=C3)C3CC3)=N2)C=C1 > InChI=1S/C22H19N7/c23-12-11-14-5-9-16(10-6-14)24-22-25-18-4-2-1-3-17(18)21(27-22)26-20-13-19(28-29-20)15-7-8-15/h1-6,9-10,13,15H,7-8,11H2,(H3,24,25,26,27,28,29) > NVMCVWOODOWOLT-UHFFFAOYSA-N > C22H19N7 > 381.4332 > 381.170193643 > 6 > 48 > 0.00015919871482421365 > 42.31807538072837 > 1 > 3 > 0 > 1 > 2-[4-({4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl}amino)phenyl]acetonitrile > 4.91 > 4.795826960666667 > -4.26 > 1 > 0 > 5 > 0 > 13.731024840216158 > 12.749487040871223 > 3.1996133304893384 > 102.31 > 112.66330000000002 > 6 > 1 > 2.11e-02 g/l > tetrahydrofolic acid > 0 $$$$