5289464 -OEChem-12091916083D 57 59 0 1 0 0 0 0 0999 V2000 -5.3485 -3.1488 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7975 -2.6061 -1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7474 2.3435 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 1.1132 -2.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 0.4974 -3.1223 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3627 -3.7310 0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5190 -2.0573 1.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -1.0241 0.7799 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3219 0.5435 1.8068 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 1.6937 0.8916 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 0.8245 -0.4925 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7062 1.3564 -0.9066 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9835 -0.7894 -1.9419 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 1.0682 -2.6903 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6494 -0.0803 1.5225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2928 0.0922 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 -0.5304 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 1.2713 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 -2.4409 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 0.8093 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.7875 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 -1.2782 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 0.9520 -0.9147 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9470 -0.0167 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 0.5977 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 1.2239 2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6886 1.2803 0.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 -1.5093 -0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 0.8441 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 1.4702 2.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0844 1.5376 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2498 0.5179 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 0.8106 -2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6129 -2.4227 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -0.4487 2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 0.8067 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -0.8663 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 1.9600 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7776 -2.8755 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4328 -2.5924 1.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 0.7051 2.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3237 1.9793 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9823 0.1914 -0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8990 0.1903 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 0.2663 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5339 1.3752 3.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 0.1184 -0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 -1.7446 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6517 -1.7477 -0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1294 0.7139 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8872 1.8054 2.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0963 -4.0832 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3669 -2.8906 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6378 0.4747 -3.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4344 2.0491 -2.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2794 1.0370 -3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9832 -4.3261 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 22 1 0 0 0 0 2 53 1 0 0 0 0 3 31 2 0 0 0 0 4 33 1 0 0 0 0 4 56 1 0 0 0 0 5 33 2 0 0 0 0 6 34 1 0 0 0 0 6 57 1 0 0 0 0 7 34 2 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 41 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 23 1 0 0 0 0 11 31 1 0 0 0 0 11 47 1 0 0 0 0 12 20 1 0 0 0 0 12 32 2 0 0 0 0 13 22 2 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 26 30 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 28 34 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > DB02800 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IIEPLRAFVCMHQF-STQMWFEESA-N/SDF?record_type=3d > NC1=NC2=C(N(CO)[C@@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C=N2)C(=O)N1 > InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,8,12-13,22,28H,5-7,9H2,(H,24,31)(H,29,30)(H,33,34)(H3,21,25,26,32)/t12-,13-/m0/s1 > IIEPLRAFVCMHQF-STQMWFEESA-N > C20H23N7O7 > 473.4393 > 473.165896125 > 12 > 57 > 46.419912753050205 > 0 > 7 > 0 > 0 > (2S)-2-{[4-({[(6S)-2-amino-5-(hydroxymethyl)-4-oxo-3,4,5,6-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid > -1.59 > -2.1265177357475475 > -3.39 > 1 > 3 > -2 > 4.305847383394614 > 2.6835586638446354 > 3.5216141786292336 > 219.04 > 127.44679999999997 > 10 > 0 > 1.92e-01 g/l > [(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate > 0 $$$$