131842331 -OEChem-06041916143D 51 53 0 1 0 0 0 0 0999 V2000 -0.2618 0.5122 -1.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 2.0726 1.2453 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9847 1.5716 1.6523 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3372 1.9512 -0.3951 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8286 -1.2601 1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8983 -1.0164 -0.9941 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -1.0298 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0742 0.7036 0.0852 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 0.3290 -0.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9105 -0.4510 -1.7002 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1249 -1.2752 0.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3503 0.5411 0.7719 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1079 1.8338 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 2.2751 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 1.8528 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0330 -0.6465 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -0.0792 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -0.1321 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -0.3308 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9738 1.3806 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 -0.7092 2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9916 -0.8250 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 -0.3823 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 -0.5689 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4905 -0.2412 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 -0.6305 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -1.4968 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5635 -0.6966 -2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -0.6311 -2.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8487 -2.6211 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1753 0.3651 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8456 2.5861 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1955 1.7147 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0952 1.7383 -1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6938 3.3471 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 1.5792 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 2.6407 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 1.1300 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7937 -0.6985 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2916 -0.6493 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 -1.7629 1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 -0.1588 2.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -1.9003 -0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3543 -0.4071 -0.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 -0.2596 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2860 -2.0401 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -0.8529 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 -0.7274 -3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -2.2504 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4914 -3.2128 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -3.2931 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 6 16 2 0 0 0 0 7 17 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 9 38 1 0 0 0 0 10 19 2 0 0 0 0 10 29 1 0 0 0 0 11 25 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 39 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 26 27 2 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > DBMET02571 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZFOZUOSYVNYMPT-LBPRGKRZSA-N/SDF?record_type=3d > CC1=C(SC(NC(=O)N2CCC[C@H]2C(O)=O)=N1)C1=CC(=NC=C1)C(C)(C)C(F)(F)F > InChI=1S/C19H21F3N4O3S/c1-10-14(11-6-7-23-13(9-11)18(2,3)19(20,21)22)30-16(24-10)25-17(29)26-8-4-5-12(26)15(27)28/h6-7,9,12H,4-5,8H2,1-3H3,(H,27,28)(H,24,25,29)/t12-/m0/s1 > ZFOZUOSYVNYMPT-LBPRGKRZSA-N > C19H21F3N4O3S > 442.46 > 442.128646215 > 5 > 51 > 42.46047977840094 > 1 > 2 > 0 > 1 > (2S)-1-({4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}carbamoyl)pyrrolidine-2-carboxylic acid > 3.19 > 3.353528280545106 > -5.00 > 0 > 3 > -1 > 7.815077400782404 > 3.9436865537961032 > 2.7662018743090204 > 95.42 > 104.02500000000003 > 5 > 1 > 4.38e-03 g/l > (2S)-1-({4-methyl-5-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridin-4-yl]-1,3-thiazol-2-yl}carbamoyl)pyrrolidine-2-carboxylic acid > 0 $$$$