71494949 -OEChem-10051722563D 50 52 0 1 0 0 0 0 0999 V2000 5.3111 0.2159 -0.6070 S 0 0 2 0 0 0 0 0 0 0 0 0 -6.1124 -1.4721 0.4180 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 0.3158 1.4258 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 0.2946 -0.7345 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 -0.8005 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8675 1.2047 0.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 4.0802 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 1.2274 -1.7719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -2.4429 -0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 -0.5994 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2826 -2.8507 0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 1.2617 0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 1.4784 1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0834 0.4995 2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7567 -0.5659 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 0.0641 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 -1.8201 -1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -0.5600 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -2.4441 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -1.8143 -0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 1.9972 -0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9925 3.3117 -0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2956 -1.9396 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1218 2.2197 1.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -0.1530 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 3.0803 -2.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -0.9819 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -2.3351 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 -0.4717 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7956 2.0670 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -0.5539 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 0.7855 3.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 2.4116 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7198 1.0898 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 1.9277 -1.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 1.0420 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 -2.3220 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 -0.0581 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -3.4205 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 -3.4501 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 1.5045 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0712 3.8990 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 2.7422 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9038 1.2752 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2022 2.8118 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9183 2.4715 -2.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 4.0372 -2.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 2.5885 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3132 -3.0771 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0675 4.9164 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 8 2 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 7 22 1 0 0 0 0 7 50 1 0 0 0 0 8 35 1 0 0 0 0 9 20 1 0 0 0 0 9 23 1 0 0 0 0 9 40 1 0 0 0 0 10 23 1 0 0 0 0 10 25 2 0 0 0 0 11 23 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > DB12974 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UELYDGOOJPRWGF-SRQXXRKNSA-N/SDF?record_type=3d > C[C@@H](O)[C@@H](C)OC1=C(C=NC(NC2=CC=C(C=C2)[S@](=N)(=O)C2CC2)=N1)C(F)(F)F > InChI=1S/C18H21F3N4O3S/c1-10(26)11(2)28-16-15(18(19,20)21)9-23-17(25-16)24-12-3-5-13(6-4-12)29(22,27)14-7-8-14/h3-6,9-11,14,22,26H,7-8H2,1-2H3,(H,23,24,25)/t10-,11-,29+/m1/s1 > UELYDGOOJPRWGF-SRQXXRKNSA-N > C18H21F3N4O3S > 430.45 > 430.128646215 > 7 > 50 > 39.888280486008 > 1 > 3 > 0 > 1 > [cyclopropyl({4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl)amino]phenyl})imino-lambda6-sulfanyl]one > 3.24 > 3.2490430643333332 > -3.94 > 1 > 3 > 0 > 14.495092419725367 > 11.804710486002865 > 2.4985824193165165 > 108.19000000000001 > 101.20530000000001 > 8 > 1 > 4.96e-02 g/l > cyclopropyl({4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]oxy}-5-(trifluoromethyl)pyrimidin-2-yl)amino]phenyl})imino-lambda6-sulfanylone > 0 $$$$