6918456 -OEChem-10051720493D 46 49 0 1 0 0 0 0 0999 V2000 3.5934 -2.1132 -0.1375 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -0.1769 2.2462 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 1.6121 -1.9646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5193 -0.3726 -0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6697 0.9740 1.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -0.2968 -0.1199 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7570 2.9551 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8521 3.9279 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 3.2182 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 1.6383 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7372 0.4072 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3698 -1.4980 0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.6193 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9492 -0.4811 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -2.3671 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -0.1296 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -1.5008 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.4258 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -0.7185 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1953 -1.0375 -1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -0.5416 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9000 -1.5379 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 -1.8569 -1.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 -2.1072 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1562 0.4244 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6056 0.5336 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 3.3710 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 3.6478 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 4.9813 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 3.7941 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 2.4836 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 0.7535 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 -2.1532 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2659 -1.2042 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 1.0826 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 1.4136 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5866 -2.9156 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -3.1017 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4301 1.4820 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -0.8700 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -1.7329 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -2.3034 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 -2.7461 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0749 -0.4523 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6999 0.9606 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1135 1.1951 0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 19 1 0 0 0 0 3 10 2 0 0 0 0 4 21 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 40 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > DB06209 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTGLZDAWLRGWQN-UHFFFAOYSA-N/SDF?record_type=3d > CC(=O)OC1=CC2=C(CCN(C2)C(C(=O)C2CC2)C2=CC=CC=C2F)S1 > InChI=1S/C20H20FNO3S/c1-12(23)25-18-10-14-11-22(9-8-17(14)26-18)19(20(24)13-6-7-13)15-4-2-3-5-16(15)21/h2-5,10,13,19H,6-9,11H2,1H3 > DTGLZDAWLRGWQN-UHFFFAOYSA-N > C20H20FNO3S > 373.441 > 373.114792406 > 3 > 46 > 0.012868257535136743 > 37.704426603724286 > 1 > 0 > 0 > 1 > 5-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4H,5H,6H,7H-thieno[3,2-c]pyridin-2-yl acetate > 3.67 > 4.307205803333333 > -5.20 > 1 > 0 > 4 > 0 > 15.33959669596808 > 5.115144782942182 > 46.61 > 96.81210000000002 > 6 > 1 > 2.37e-03 g/l > biotin > 0 $$$$