50922675 -OEChem-10051722333D 63 65 0 1 0 0 0 0 0999 V2000 1.3962 -0.3153 -3.5739 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 -3.6044 1.1812 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7264 -2.4367 0.8989 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4389 1.5219 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 -4.9380 1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -2.6675 0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -0.4271 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7164 0.0977 -0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 -0.8170 -0.4438 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 2.4991 1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6171 1.8497 0.5502 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 1.5480 0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6186 -3.7429 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 4.1754 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -0.2551 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.1751 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 -0.1531 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1614 1.3076 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.8100 -0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7043 -0.6254 -1.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3331 -1.3798 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8678 2.2339 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 1.0535 1.5733 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9884 1.1317 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0132 -1.9470 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 -0.3056 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -2.5794 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2597 2.8571 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 3.5511 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8315 1.7752 2.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 -0.9381 -2.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 -2.0751 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 4.4883 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 0.7660 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -2.8500 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 0.8360 -2.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6384 0.6360 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 2.1313 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7813 -0.8052 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5518 0.1826 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 -1.1117 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4024 -1.5754 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 -2.3135 0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 -1.5305 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -0.0070 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4117 0.6602 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.5663 0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 0.5775 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2231 3.2544 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 3.8645 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8845 1.6094 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 1.4046 3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 2.8579 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -2.5738 -1.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 2.5367 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 -4.3112 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 5.5488 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 -3.4919 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -1.8614 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -2.7535 3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 0.0294 -2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 0.4441 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 1.5535 -3.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 25 1 0 0 0 0 4 34 1 0 0 0 0 4 36 1 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 17 2 0 0 0 0 10 24 1 0 0 0 0 10 28 1 0 0 0 0 10 49 1 0 0 0 0 11 22 2 0 0 0 0 11 28 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 12 55 1 0 0 0 0 13 27 1 0 0 0 0 13 56 1 0 0 0 0 14 28 2 0 0 0 0 14 33 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 18 38 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 44 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 26 31 2 0 0 0 0 26 48 1 0 0 0 0 27 32 2 0 0 0 0 29 33 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 54 1 0 0 0 0 33 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > DB11718 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMJCXYNUCSMDBY-ZDUSSCGKSA-N/SDF?record_type=3d > COC(=O)N[C@@H](C)CNC1=NC=CC(=N1)C1=CN(N=C1C1=CC(Cl)=CC(NS(C)(=O)=O)=C1F)C(C)C > InChI=1S/C22H27ClFN7O4S/c1-12(2)31-11-16(17-6-7-25-21(28-17)26-10-13(3)27-22(32)35-4)20(29-31)15-8-14(23)9-18(19(15)24)30-36(5,33)34/h6-9,11-13,30H,10H2,1-5H3,(H,27,32)(H,25,26,28)/t13-/m0/s1 > CMJCXYNUCSMDBY-ZDUSSCGKSA-N > C22H27ClFN7O4S > 540.01 > 539.1517794 > 7 > 63 > 54.10723339610997 > 1 > 3 > 0 > 0 > methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-(propan-2-yl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate > 4.16 > 2.6463087676666674 > -4.68 > 1 > 3 > 0 > 14.1072055518073 > 8.452420498899306 > 3.0821957349755067 > 140.12999999999997 > 145.60169999999997 > 9 > 0 > 1.12e-02 g/l > methyl N-[(2S)-1-({4-[3-(5-chloro-2-fluoro-3-methanesulfonamidophenyl)-1-isopropylpyrazol-4-yl]pyrimidin-2-yl}amino)propan-2-yl]carbamate > 0 $$$$