44539266 -OEChem-05201910273D 58 62 0 1 0 0 0 0 0999 V2000 11.2810 -1.0897 -0.4134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 -0.4111 -0.9524 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -2.0188 1.1944 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 -1.0549 -0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 0.9584 -0.6576 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 -1.8026 1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -3.4938 0.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9983 -1.8174 2.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 -1.2131 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3932 -0.3009 -1.6546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 0.8945 0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 1.6675 1.8082 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5881 0.8801 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0458 0.5609 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6199 1.9417 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8340 0.3073 0.2215 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5304 1.0527 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 0.9338 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 -0.1559 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7328 2.0106 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -0.1689 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 0.9076 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 1.9975 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 0.2295 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 0.3096 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 0.9893 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 1.5686 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4996 0.1909 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 0.9307 1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2911 -2.2867 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9017 -0.1196 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5719 -0.8259 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5858 0.2865 -1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 -1.1258 0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9400 -0.0133 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6103 -0.7194 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0017 0.9363 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4257 0.4251 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5271 -0.0576 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8183 2.2519 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7113 2.7335 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 0.3532 1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7399 2.1135 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0345 0.6506 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 -2.2458 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 -4.2785 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 2.8735 0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -1.0344 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 2.8767 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.0380 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 1.3992 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -1.9639 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 -2.7862 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -3.0288 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0546 -1.1532 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0877 0.8469 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4355 -1.6773 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 0.3115 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 2 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 10 24 2 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 27 1 0 0 0 0 12 26 1 0 0 0 0 12 27 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 29 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 36 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 M END > DB14787 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YDTUJCNTIMWHPJ-NRFANRHFSA-N/SDF?record_type=3d > COC1=CC(=CC=C1OC[C@H](OP(O)(O)=O)C1CC1)N1C=NC2=C(SC(=C2)C2=CC=C(Cl)C=C2)C1=O > InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1 > YDTUJCNTIMWHPJ-NRFANRHFSA-N > C24H22ClN2O7PS > 548.93 > 548.0573869 > 7 > 58 > 54.797200838787305 > 1 > 2 > 0 > 0 > [(1R)-2-{4-[6-(4-chlorophenyl)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy}-1-cyclopropylethoxy]phosphonic acid > 3.65 > 4.478567574333334 > -4.64 > 1 > 5 > -2 > 6.234451623164978 > 1.2056235914355622 > -3.8284733471085346 > 117.88999999999999 > 135.8925 > 9 > 0 > 1.25e-02 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$