124081876 -OEChem-04202012033D 53 58 0 1 0 0 0 0 0999 V2000 -2.0830 -3.1175 -1.0152 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1528 -0.7447 -1.3235 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1006 0.7640 0.7155 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1725 4.0457 -1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 2.4502 1.7605 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6716 0.9179 0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2693 -1.2782 -0.6398 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 0.4241 -0.6517 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7481 2.4504 0.5423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 0.0960 -0.6952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 1.8664 -0.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5366 -0.3288 0.4286 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1735 2.6679 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4222 3.8461 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -0.0921 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4153 0.7256 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 1.9399 0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -1.7651 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 4.6265 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -0.5742 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8641 -0.9496 -1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5837 -2.9280 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 0.3182 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 0.6850 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -1.4536 -1.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.9063 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -1.4517 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -0.2777 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1222 -0.8441 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -4.1682 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 0.9733 1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8136 -3.1365 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7912 0.4927 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 -4.2733 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 2.0950 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1879 0.1098 1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 2.6181 -2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 2.3076 -2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0626 4.2577 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6195 3.8853 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 4.6487 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 5.6602 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -1.3506 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -1.5440 -2.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 -1.0271 -2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 1.0836 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 -1.0623 1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -2.2708 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 -5.0888 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3036 1.5749 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -3.2022 2.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 -5.2415 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 1.6573 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 28 1 0 0 0 0 3 33 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 53 1 0 0 0 0 7 29 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 22 1 0 0 0 0 18 26 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 27 2 0 0 0 0 21 43 1 0 0 0 0 22 30 2 0 0 0 0 23 29 1 0 0 0 0 24 31 2 0 0 0 0 24 46 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 32 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 33 2 0 0 0 0 30 34 1 0 0 0 0 30 49 1 0 0 0 0 31 33 1 0 0 0 0 31 50 1 0 0 0 0 32 34 2 0 0 0 0 32 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > DB15675 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FIDLLEYNNRGVFR-CTNGQTDRSA-N/SDF?record_type=3d > [H][C@@]12COCCN1C(=O)C1=C(O)C(=O)C=CN1N2[C@@H]1C2=C(SCC3=C1C=CC(F)=C3F)C=CC=C2 > InChI=1S/C24H19F2N3O4S/c25-16-6-5-13-15(20(16)26)12-34-18-4-2-1-3-14(18)21(13)29-19-11-33-10-9-27(19)24(32)22-23(31)17(30)7-8-28(22)29/h1-8,19,21,31H,9-12H2/t19-,21+/m1/s1 > FIDLLEYNNRGVFR-CTNGQTDRSA-N > C24H19F2N3O4S > 483.49 > 483.106433604 > 6 > 53 > -0.0005674207346877914 > 45.52856171419015 > 1 > 1 > 0 > 0 > (3R)-2-[(2S)-12,13-difluoro-9-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-9,12-dione > 2.01 > 2.791228073666666 > -3.93 > 0 > 0 > 6 > 0 > 10.245816608995238 > -0.8403983898601729 > 73.32000000000002 > 124.1321 > 1 > 1 > 5.72e-02 g/l > (argentiooxy)silver > 0 $$$$