92030356 -OEChem-02072317093D 57 61 0 1 0 0 0 0 0999 V2000 -5.6003 3.7408 0.4689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0082 -2.0006 -1.9697 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7148 -0.8539 0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9532 1.1769 -1.8612 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 1.9784 1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1985 -0.5177 -1.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 -2.5845 1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -3.2613 0.1923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 0.4635 -0.1369 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.4041 0.9262 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2058 -1.2165 -1.4439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1618 0.4656 0.3184 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0228 1.4746 -0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4910 1.4080 -0.0163 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0040 -0.0371 0.0413 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0165 -0.9375 0.7877 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7430 1.2340 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 -0.3339 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1292 -0.0413 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 1.5562 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -2.3807 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -0.5176 -2.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 2.1475 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 0.8748 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 -0.5860 -0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 2.8766 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 1.5745 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9903 -1.4104 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 3.5462 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1074 2.9016 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9722 -2.0843 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -1.5054 1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9269 -2.8534 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -2.2746 2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8998 -2.9486 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 0.7153 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6166 2.4816 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 1.9977 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9782 -0.0734 0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9482 -0.6681 1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8733 -0.9980 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4775 1.8481 -2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 0.3184 -2.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 -1.2105 -2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7224 1.7322 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2895 3.1119 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0552 2.2074 2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 1.9640 1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8495 0.0631 -1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 3.4677 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 1.0849 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9032 4.5840 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 -3.5260 1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 -0.9905 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6912 -3.3781 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 -2.3496 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 -3.5477 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 7 21 1 0 0 0 0 7 53 1 0 0 0 0 8 21 2 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 22 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 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 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 20 24 2 0 0 0 0 20 26 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 2 0 0 0 0 26 50 1 0 0 0 0 27 30 2 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 32 2 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 54 1 0 0 0 0 33 35 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 9 1 M END > DBMET03620 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULVPQZCKSQYJQR-UHFFFAOYSA-O/SDF?record_type=3d > CC1=[N+](C=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12)C1OC(C(O)C(O)C1O)C(O)=O > InChI=1S/C24H21ClFN3O6/c1-11-28(23-21(32)19(30)20(31)22(35-23)24(33)34)10-13-9-27-18(14-4-2-3-5-16(14)26)15-8-12(25)6-7-17(15)29(11)13/h2-8,10,19-23,30-32H,9H2,1H3/p+1 > ULVPQZCKSQYJQR-UHFFFAOYSA-O > C24H22ClFN3O6 > 502.9 > 502.1175677 > 7 > 57 > 0.00021064294310768616 > 49.41855428227461 > 1 > 4 > 1 > 0 > 4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-12-chloro-9-(2-fluorophenyl)-3-methyl-2,4lambda5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-4-ylium > 0.88 > -2.578324356011933 > -4.25 > 0 > 0 > 5 > 0 > 11.707577806091777 > 2.6238048906144926 > 3.276535936341413 > 128.39000000000001 > 142.66810000000007 > 3 > 0 > 3.03e-02 g/l > 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile > 0 $$$$