138611145 -OEChem-12152214113D 78 83 0 1 0 0 0 0 0999 V2000 -3.0408 0.1235 1.8036 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -5.8506 -1.7864 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 3.4991 -0.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 -5.2709 1.1115 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 4.6403 0.2213 N 0 0 1 0 0 0 0 0 0 0 0 0 1.3769 -1.1499 -0.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -3.7060 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 0.2720 -0.9872 N 0 0 1 0 0 0 0 0 0 0 0 0 1.4999 1.1875 -0.3151 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 2.5128 -0.6279 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -1.0141 3.5087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 4.7011 0.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4438 5.5262 -1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7109 -2.7475 1.0068 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7129 6.3630 -1.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5512 5.9888 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4766 -1.8336 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 -1.8073 -1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -3.3185 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 3.3301 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 0.0841 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 0.1118 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4385 -1.1383 -0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 1.3736 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -0.8804 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6878 1.5439 -1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -1.9499 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5144 4.2366 1.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 2.3508 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -4.9410 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 0.2623 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4756 0.1958 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2245 -1.4305 2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5248 0.3248 -2.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 -5.9240 -1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8907 0.1929 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9163 0.3219 -2.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7701 0.1322 1.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5962 0.2565 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5585 0.1265 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4499 0.0667 2.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2371 -6.8265 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8414 0.0639 2.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1648 5.2592 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5552 6.1640 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 4.8960 -2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -3.3442 1.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 6.1086 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4926 7.4350 -1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3569 6.6963 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 6.0085 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 -2.4389 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -1.1051 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9299 -1.3930 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -1.6025 -2.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 -3.7541 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -3.7366 -2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 2.7686 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 2.7706 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -1.9079 -1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.5523 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5333 -0.6800 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 -1.7817 -1.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 2.2313 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 2.0188 -1.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 -1.1291 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8695 -2.5938 0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 4.2593 1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 4.8858 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 3.2069 1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 0.3804 -2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 0.3715 -2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6842 0.2558 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 0.1230 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9167 0.0169 3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 -7.5316 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1278 -6.8869 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 0.0129 3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 35 1 0 0 0 0 3 20 1 0 0 0 0 3 29 1 0 0 0 0 4 30 2 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 21 2 0 0 0 0 9 29 1 0 0 0 0 10 24 1 0 0 0 0 10 29 2 0 0 0 0 11 33 3 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 36 2 0 0 0 0 32 38 1 0 0 0 0 34 37 1 0 0 0 0 34 71 1 0 0 0 0 35 42 2 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 38 41 2 0 0 0 0 39 73 1 0 0 0 0 40 43 2 0 0 0 0 40 74 1 0 0 0 0 41 43 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 M END > DB15568 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PEMUGDMSUDYLHU-ZEQRLZLVSA-N/SDF?record_type=3d > [H][C@@]1(COC2=NC3=C(CCN(C3)C3=CC=CC4=C3C(Cl)=CC=C4)C(=N2)N2CCN(C(=O)C(F)=C)[C@@]([H])(CC#N)C2)CCCN1C > InChI=1S/C32H35ClFN7O2/c1-21(34)31(42)41-17-16-40(18-23(41)11-13-35)30-25-12-15-39(28-10-4-7-22-6-3-9-26(33)29(22)28)19-27(25)36-32(37-30)43-20-24-8-5-14-38(24)2/h3-4,6-7,9-10,23-24H,1,5,8,11-12,14-20H2,2H3/t23-,24-/m0/s1 > PEMUGDMSUDYLHU-ZEQRLZLVSA-N > C32H35ClFN7O2 > 604.13 > 603.2524793 > 8 > 78 > 0.9665617242451652 > 62.26972528831472 > 1 > 0 > 0 > 0 > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 5.16 > 4.895587947333334 > -4.72 > 1 > 1 > 6 > 1 > 8.456038579717413 > 88.83000000000001 > 166.79289999999992 > 7 > 0 > 1.15e-02 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 $$$$