24963252 -OEChem-10051722433D 43 45 0 1 0 0 0 0 0999 V2000 -6.8156 -2.3989 -1.3146 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 1.9154 0.1409 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7828 -2.0701 2.2344 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5939 -1.3946 -1.5201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.3948 0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1224 -4.1106 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 4.1865 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.0406 0.5588 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6968 3.2267 -0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 2.2426 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -0.3708 0.6778 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 0.9061 0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -1.1278 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 2.0809 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -2.0983 -0.3615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7295 -0.2908 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 0.8121 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 1.2116 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.9188 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 3.2203 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1055 -3.2520 -0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 4.4798 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4791 -0.8239 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -1.6772 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 -0.4218 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 -2.1287 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2055 -0.8733 -1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9645 -1.7267 -0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -1.6692 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -0.7005 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 -2.5137 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 1.2961 0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 -3.8313 0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -2.8830 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -1.0030 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 4.3443 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0182 4.7645 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6809 5.2916 -0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -0.7067 -1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 0.2049 -1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -4.8335 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 -2.7931 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 -0.5558 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 39 1 0 0 0 0 5 16 2 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 20 2 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 21 1 0 0 0 0 15 31 1 0 0 0 0 17 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 M END > DB12241 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RCLQNICOARASSR-SECBINFHSA-N/SDF?record_type=3d > [H][C@](O)(CO)CN1C=NC2=C(C1=O)C(NC1=C(F)C=C(I)C=C1)=C(F)C(=O)N2C > InChI=1S/C17H15F2IN4O4/c1-23-15-12(16(27)24(7-21-15)5-9(26)6-25)14(13(19)17(23)28)22-11-3-2-8(20)4-10(11)18/h2-4,7,9,22,25-26H,5-6H2,1H3/t9-/m1/s1 > RCLQNICOARASSR-SECBINFHSA-N > C17H15F2IN4O4 > 504.2267 > 504.010604818 > 6 > 43 > -0.00016769001997004034 > 40.92965899128634 > 1 > 3 > 0 > 0 > 3-[(2R)-2,3-dihydroxypropyl]-6-fluoro-5-[(2-fluoro-4-iodophenyl)amino]-8-methyl-3H,4H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione > 1.39 > 0.37877269066666674 > -3.85 > 0 > 0 > 3 > 0 > 13.970420527162435 > 10.496048139490705 > 3.1802943115680478 > 105.47 > 116.6259 > 5 > 0 > 7.05e-02 g/l > tetrahydrofolic acid > 0 $$$$