5288230 -OEChem-12081918313D 56 58 0 1 0 0 0 0 0999 V2000 -4.5397 -0.9631 1.0488 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 -0.6025 1.8481 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 2.0363 0.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2369 0.6226 -2.5812 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 2.1159 -1.3801 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5675 0.6343 0.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7883 -2.1295 0.2152 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.1467 -1.2222 2.4256 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4011 0.1883 0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8887 1.5712 2.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 4.6798 -0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8005 -1.1186 2.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 -1.7615 0.7529 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2896 -0.2779 2.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 0.4945 -1.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 -0.3927 0.3814 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6955 2.6658 -0.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 3.1203 0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 0.9339 -1.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6308 1.0874 -0.8215 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9050 1.5546 -1.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9776 -0.8891 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -1.3428 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 1.3985 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1175 1.7054 -0.6145 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7519 0.8700 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 -1.8582 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 -2.7280 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -3.2247 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 -3.6588 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4631 0.4010 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 1.8676 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -4.1969 -1.8355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -5.1159 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 3.5350 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 1.9167 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 0.3014 -2.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 0.1227 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7209 2.5205 -2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 2.4958 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -1.5699 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0858 -3.1681 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6282 0.0428 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7492 -0.3701 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.6392 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 0.9463 -3.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 -3.6925 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1655 -4.7938 -2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0303 -4.8623 -1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 -5.2942 0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 -5.6241 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 -5.5796 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0581 3.8294 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0040 2.1926 -0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8892 -1.8209 3.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8004 -2.6054 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 16 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 20 1 0 0 0 0 3 45 1 0 0 0 0 4 21 1 0 0 0 0 4 46 1 0 0 0 0 5 25 1 0 0 0 0 5 54 1 0 0 0 0 6 31 1 0 0 0 0 10 32 2 0 0 0 0 11 35 2 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 16 26 2 0 0 0 0 17 24 2 0 0 0 0 17 35 1 0 0 0 0 18 32 1 0 0 0 0 18 35 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 25 31 1 0 0 0 0 25 40 1 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 41 1 0 0 0 0 28 30 2 0 0 0 0 28 42 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 43 1 0 0 0 0 31 44 1 0 0 0 0 33 47 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M CHG 2 7 -1 16 1 M END > DB02164 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZLPUGFBBLGQWBS-SCRDCRAPSA-N/SDF?record_type=3d > [H]N1C(=O)N=C2N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C3=C(C=C(C)C(C)=C3)[N+](=C2C1=O)S([O-])(=O)=O > InChI=1S/C17H21N4O12PS/c1-7-3-9-10(4-8(7)2)21(35(30,31)32)13-15(18-17(26)19-16(13)25)20(9)5-11(22)14(24)12(23)6-33-34(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H3-,19,25,26,27,28,29,30,31,32)/t11-,12+,14-/m0/s1 > ZLPUGFBBLGQWBS-SCRDCRAPSA-N > C17H21N4O12PS > 536.407 > 536.061429358 > 13 > 56 > 47.588640356799914 > 0 > 6 > 0 > 0 > 7,8-dimethyl-2,4-dioxo-10-[(2S,3S,4R)-2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-5-ium-5-sulfonate > 0.19 > -2.884932667748517 > -2.35 > 1 > 3 > -3 > 1.4921021728848325 > -2.354742534691443 > -2.993182501927282 > 249.42999999999998 > 115.01159999999999 > 7 > 0 > 2.63e+00 g/l > trihydrate zinc > 0 $$$$