447271 -OEChem-10051720103D 48 50 0 0 0 0 0 0 0999 V2000 -1.8999 -2.1092 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0825 1.4379 0.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 1.4917 -1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1415 0.9405 0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 -0.0801 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 -0.6259 1.0388 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1764 1.2154 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 2.4692 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 1.0242 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6313 -1.6136 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 0.1233 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0154 -1.1723 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -1.5492 1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 -1.2157 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 3.1028 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 2.7111 1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 0.5715 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -0.6026 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -0.6669 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 -1.0437 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2469 -1.6829 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3022 -0.7820 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6651 -1.2337 -2.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 -2.0156 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8397 0.8964 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -0.2827 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 0.6919 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 3.0354 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 0.5216 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 2.6741 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 4.1809 -0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2022 2.9563 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1979 2.2829 2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 3.7847 1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6558 2.2663 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -0.3634 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -0.9841 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4523 -2.7362 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3237 -1.1486 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1831 -2.1894 -2.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3869 -0.4167 -2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -1.1484 -3.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -1.2659 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -2.9639 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -2.1915 3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9174 0.9447 0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 1.9079 -1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8643 -0.7132 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 17 1 0 0 0 0 2 46 1 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 25 1 0 0 0 0 6 26 2 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 20 2 0 0 0 0 13 24 1 0 0 0 0 14 21 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 M END > DB03181 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RXQAVKWRCZYGMV-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=CC(OC2=C(C)C=C(C=C2C)N2N=CC(=O)NC2=O)=CC=C1O > InChI=1S/C20H21N3O4/c1-11(2)16-9-15(5-6-17(16)24)27-19-12(3)7-14(8-13(19)4)23-20(26)22-18(25)10-21-23/h5-11,24H,1-4H3,(H,22,25,26) > RXQAVKWRCZYGMV-UHFFFAOYSA-N > C20H21N3O4 > 367.3984 > 367.153206175 > 4 > 48 > -0.8255994843812029 > 38.560223806512184 > 1 > 2 > 0 > 1 > 2-{4-[4-hydroxy-3-(propan-2-yl)phenoxy]-3,5-dimethylphenyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione > 3.62 > 4.518153897666666 > -4.56 > 0 > -1 > 3 > -1 > 10.190712411358291 > 6.326718803378947 > -3.6790781314854053 > 91.23 > 101.19109999999999 > 4 > 1 > 1.01e-02 g/l > tetrahydrofolic acid > 0 $$$$