20054914 -OEChem-10051722103D 61 65 0 1 0 0 0 0 0999 V2000 1.4964 0.3883 -1.6961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -3.2427 0.6701 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 2.6100 1.6484 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 0.5194 -1.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 2.2825 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -1.0671 1.3199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -2.5287 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3761 0.5149 -1.8477 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -0.6733 0.4737 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6685 0.5971 0.6311 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7945 0.3031 1.0079 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8992 -0.0114 0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4867 -0.6005 -0.0928 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9672 1.2076 1.0725 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5194 1.4981 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -1.5298 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.8565 -0.4548 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0279 -0.8508 0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5653 1.6126 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -1.4805 1.7937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 1.8423 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 1.3833 1.5575 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0720 -0.9405 0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 0.5194 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 -1.6644 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -1.6275 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -1.7036 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 1.8381 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 2.7977 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7642 0.9468 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 -1.2011 -1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 0.1174 -1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 1.1190 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.2445 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 1.0895 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.2191 2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 2.5542 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0182 -1.0066 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4738 -2.4634 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.2747 -1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 2.1431 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4629 2.3036 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -0.9624 2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -2.4476 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7209 -1.6759 2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1598 0.9146 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5844 -1.4131 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2343 -2.7461 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -1.4821 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3388 -2.6124 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 -2.3392 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7138 -1.0171 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 1.2081 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3536 2.8444 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9801 1.4499 -2.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 2.8284 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 2.4799 -2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 3.8211 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 1.9178 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -1.8091 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7498 -3.0144 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 22 1 0 0 0 0 4 12 1 0 0 0 0 4 21 1 0 0 0 0 5 14 1 0 0 0 0 5 21 1 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 7 61 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 15 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 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 28 1 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 24 30 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > DB08973 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NJNWEGFJCGYWQT-VSXGLTOVSA-N/SDF?record_type=3d > [H][C@@]12C[C@@]3([H])[C@]4([H])C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)CO > InChI=1S/C24H29Cl2FO5/c1-20(2)31-19-9-13-14-8-16(27)15-7-12(29)5-6-21(15,3)23(14,26)17(25)10-22(13,4)24(19,32-20)18(30)11-28/h5-7,13-14,16-17,19,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 > NJNWEGFJCGYWQT-VSXGLTOVSA-N > C24H29Cl2FO5 > 487.39 > 486.1376076 > 5 > 61 > 47.43796933658143 > 1 > 1 > 0 > 0 > (1S,2S,4R,8S,9S,11S,12R,13S,19S)-11,12-dichloro-19-fluoro-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one > 4.22 > 3.4224905069999987 > -5.45 > 0 > 5 > 0 > 14.790224849252478 > 13.731827374057339 > -3.3320858711255354 > 72.83 > 119.20729999999998 > 2 > 1 > 1.75e-03 g/l > flucloronide > 0 $$$$