71113742 -OEChem-02152319453D 64 68 0 1 0 0 0 0 0999 V2000 -8.4186 1.2995 -0.5432 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.9991 0.6096 -1.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4317 2.7417 -0.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 2.6248 -0.7996 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8095 0.7485 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5907 5.0819 0.6316 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2866 0.4066 0.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -0.4895 0.2038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -2.1127 -0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -4.3101 -0.3131 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3347 -0.5097 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 0.9820 0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 -1.0081 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1257 1.2398 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6045 -0.7145 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8479 -0.7898 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1052 -0.2112 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 -1.6263 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1409 0.6371 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7383 -0.4690 -0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -1.8840 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1142 -1.3055 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 2.7144 0.4337 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4627 4.1473 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 1.7339 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3039 -1.5727 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 4.9487 -0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8078 3.5081 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -0.7196 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -2.8623 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 -1.9652 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -3.0709 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -3.3600 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 -4.4426 -0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -1.0593 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2216 1.5908 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1283 1.3197 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -2.0871 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7404 -0.5266 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5160 0.7267 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2882 2.3158 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1018 -1.0395 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0195 -1.2832 0.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.4427 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -2.0837 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2112 0.8585 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0108 -0.4445 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7192 1.1244 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 -0.0116 -1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 -2.5345 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6325 2.4210 1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7607 4.4322 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9295 4.2344 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 1.9963 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 1.8028 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 5.2576 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 5.6202 -0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3144 3.4003 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 3.2020 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 4.8635 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 0.2745 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -3.7072 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 -3.4572 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3529 -5.4503 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 19 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 6 60 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 7 61 1 0 0 0 0 8 26 1 0 0 0 0 8 29 2 0 0 0 0 9 31 2 0 0 0 0 9 33 1 0 0 0 0 10 32 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 44 1 0 0 0 0 18 21 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > DB17557 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NJIAKNWTIVDSDA-FQEVSTJZSA-N/SDF?record_type=3d > CS(=O)(=O)N1CCC(CC1)C1=CC=C(C=C1)C1=CC2=NC=CN=C2C(NC[C@@H]2CNCCO2)=N1 > InChI=1S/C24H30N6O3S/c1-34(31,32)30-11-6-18(7-12-30)17-2-4-19(5-3-17)21-14-22-23(27-9-8-26-22)24(29-21)28-16-20-15-25-10-13-33-20/h2-5,8-9,14,18,20,25H,6-7,10-13,15-16H2,1H3,(H,28,29)/t20-/m0/s1 > NJIAKNWTIVDSDA-FQEVSTJZSA-N > C24H30N6O3S > 482.6 > 482.210010024 > 8 > 64 > 0.9533229272719537 > 53.49176975537081 > 1 > 2 > 0 > 0 > 7-[4-(1-methanesulfonylpiperidin-4-yl)phenyl]-N-{[(2S)-morpholin-2-yl]methyl}pyrido[3,4-b]pyrazin-5-amine > 2.23 > 0.8686264913333338 > -4.15 > 0 > 1 > 5 > 1 > 16.117626694738306 > 8.298048279681991 > 109.34 > 130.62199999999999 > 5 > 1 > 3.38e-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 $$$$