213022 -OEChem-10061700043D 64 67 0 1 0 0 0 0 0999 V2000 -1.0010 2.3812 1.6751 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 2.8585 -1.8577 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 1.9701 2.5436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 -2.3827 -2.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2244 1.9177 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 2.1929 -0.2583 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.0049 1.7775 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7274 -3.9412 1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 -4.2210 -1.1372 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -2.7143 -1.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0973 -2.7152 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -3.7461 -1.6179 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1353 -3.7872 -0.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 1.5979 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6536 0.1456 1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -0.4193 2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.6438 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.7177 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4179 -2.0036 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 2.2336 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0305 -2.5787 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 0.4218 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9576 -1.7779 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 2.7709 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 -0.8321 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 0.4119 3.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 2.3119 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 2.2882 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4086 2.2182 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 2.3515 -0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 2.3273 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 2.2573 -1.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -2.8807 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -4.6768 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 1.8588 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 -2.0961 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4758 -6.1426 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 4.1919 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6885 5.3569 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0848 1.6665 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 2.1837 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0468 -0.2154 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8118 2.5779 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5785 0.3775 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 0.4269 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -2.2204 3.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 2.6800 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 2.2165 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3855 -0.8460 0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8828 -0.8353 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 1.3470 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 0.9568 3.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 1.1108 3.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -0.2131 4.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 2.3421 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 2.1531 -2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -4.3555 2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 2.2347 -2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 -6.2518 0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 -6.6341 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 -6.6232 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5046 2.0826 3.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7388 -4.4547 -2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 6.3899 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 30 2 0 0 0 0 3 35 1 0 0 0 0 3 62 1 0 0 0 0 4 33 2 0 0 0 0 5 35 2 0 0 0 0 6 14 1 0 0 0 0 6 20 1 0 0 0 0 6 24 1 0 0 0 0 7 18 1 0 0 0 0 7 30 1 0 0 0 0 7 51 1 0 0 0 0 8 21 1 0 0 0 0 8 34 1 0 0 0 0 8 57 1 0 0 0 0 9 33 1 0 0 0 0 9 34 2 0 0 0 0 10 12 1 0 0 0 0 10 36 2 0 0 0 0 11 13 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 63 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 23 2 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 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 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 38 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 36 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 32 2 0 0 0 0 29 56 1 0 0 0 0 32 58 1 0 0 0 0 34 37 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 39 3 0 0 0 0 39 64 1 0 0 0 0 M END > DB06163 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IEJSCSAMMLUINT-NRFANRHFSA-N/SDF?record_type=3d > CC1=NC(=O)C2=CC(CN(CC#C)C3=CC=C(C(=O)N[C@@H](CCC4=NN=NN4)C(O)=O)C(F)=C3)=C(C)C=C2N1 > InChI=1S/C26H25FN8O4/c1-4-9-35(13-16-11-19-22(10-14(16)2)28-15(3)29-25(19)37)17-5-6-18(20(27)12-17)24(36)30-21(26(38)39)7-8-23-31-33-34-32-23/h1,5-6,10-12,21H,7-9,13H2,2-3H3,(H,30,36)(H,38,39)(H,28,29,37)(H,31,32,33,34)/t21-/m0/s1 > IEJSCSAMMLUINT-NRFANRHFSA-N > C26H25FN8O4 > 532.536 > 532.19827948 > 10 > 64 > 53.70007004663419 > 1 > 4 > 0 > 0 > (2S)-2-[(4-{[(2,7-dimethyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl](prop-2-yn-1-yl)amino}-2-fluorophenyl)formamido]-4-(1H-1,2,3,4-tetrazol-5-yl)butanoic acid > 1.99 > 2.35113394 > -4.77 > 1 > 4 > -1 > 4.465965621538753 > 3.1285419317463385 > -0.5804847530141218 > 165.56000000000003 > 144.2951 > 10 > 0 > 9.01e-03 g/l > plevitrexedumplevitrexed > 0 $$$$