Mrv1909 12091921092D 58 61 0 0 0 0 999 V2000 -2.7269 5.0075 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 2.7158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 4.7581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 3.5623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 4.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 -2.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 1.2006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 5.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 5.3402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 4.2526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7517 -4.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -0.4392 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -3.2820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -2.0473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -5.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -5.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 1.9199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 -0.2251 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -2.9143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 -2.8778 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -1.6767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -2.9143 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 3.9373 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2004 3.3877 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1276 3.5221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1322 2.6328 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8826 3.8548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 -1.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -0.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 0.4909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -2.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -1.6595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 -2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 -1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -1.2356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5446 -2.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -3.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0293 -2.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0325 -2.8832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -1.6767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -2.9428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 -3.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -1.2642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 -3.2875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1806 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -2.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -4.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -2.8723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8999 -5.3473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 1.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -0.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -3.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4594 -2.3663 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -3.4258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 -2.6585 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 23 3 1 1 0 0 0 24 4 1 1 0 0 0 5 27 1 0 0 0 0 28 6 1 6 0 0 0 7 30 2 0 0 0 0 11 45 2 0 0 0 0 12 46 2 0 0 0 0 13 51 1 0 0 0 0 14 51 2 0 0 0 0 15 52 1 0 0 0 0 16 52 2 0 0 0 0 26 17 1 6 0 0 0 17 30 1 0 0 0 0 17 53 1 0 0 0 0 18 29 1 0 0 0 0 18 32 1 0 0 0 0 18 54 1 0 0 0 0 19 43 1 0 0 0 0 19 49 1 0 0 0 0 19 55 1 0 0 0 0 20 45 1 0 0 0 0 47 20 1 6 0 0 0 20 56 1 0 0 0 0 21 46 1 0 0 0 0 21 49 2 0 0 0 0 22 49 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 6 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 2 0 0 0 0 37 42 1 0 0 0 0 38 44 2 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 41 45 1 0 0 0 0 42 43 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 48 50 1 0 0 0 0 50 52 1 0 0 0 0 M END > DB02794 > drugbank > [H]N([H])C1=NC(=O)C2=C(C=CC(CC(O)(CN([H])CC(=O)N([H])[C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)=C2)N1[H] > InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1 > QZUCAWXKEZPFBV-PRICPSHJSA-N > C30H37N6O15P > 752.6197 > 752.205451056 > 18 > 89 > 70.58356099184276 > 0 > 12 > 0 > 0 > (2S)-2-({4-[1-(2-amino-4-oxo-1,4-dihydroquinazolin-6-yl)-3-[({[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]carbamoyl}methyl)amino]-2-hydroxypropan-2-yl]phenyl}formamido)pentanedioic acid > -1.10 > -4.504765351266143 > -3.92 > 1 > 4 > -3 > 2.6817744883784664 > 1.2102571391177517 > 8.143258151603154 > 348.98999999999984 > 174.94299999999998 > 17 > 0 > 9.05e-02 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 > DB02794 > EXPT00025 > experimental > (2S)-2-({4-[(2S)-1-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid $$$$