688570 -OEChem-09202116593D 42 43 0 1 0 0 0 0 0999 V2000 3.3459 2.7242 0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2214 -3.1361 0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1237 -0.7302 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4013 0.8733 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 1.8017 0.3885 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6138 1.8667 -0.0508 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9743 0.7355 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4393 3.1630 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 0.5246 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7488 -0.2250 -0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -0.3598 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 0.0600 -1.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3427 -0.2075 1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5282 -1.3425 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 0.5014 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5527 -1.1770 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9873 -1.4444 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5926 -1.9291 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8571 -1.4674 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4682 0.3766 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 -0.6078 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 1.4636 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6739 2.3165 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 1.2059 -1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0018 0.3646 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 1.6867 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 3.9396 0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 3.4695 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 3.1921 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -1.2139 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7177 0.1208 -1.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 0.6365 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8873 0.1587 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 2.6921 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7797 -2.0154 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 1.2722 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -1.5435 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -2.0247 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -2.2360 1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2143 1.0528 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5822 -3.3134 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6569 -0.0561 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 33 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 36 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > DB00867 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IOVGROKTTNBUGK-SJKOYZFVSA-N/SDF?record_type=3d > C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1 > InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m1/s1 > IOVGROKTTNBUGK-SJKOYZFVSA-N > C17H21NO3 > 287.359 > 287.15214354 > 4 > 42 > 0.9939587755278939 > 31.898961559916017 > 1 > 4 > 0 > 1 > 4-[(1S,2R)-1-hydroxy-2-{[2-(4-hydroxyphenyl)ethyl]amino}propyl]phenol > 1.53 > 1.8155849143994929 > -3.21 > 0 > 1 > 2 > 1 > 10.484191132091894 > 9.154391629740328 > 9.806609961013399 > 72.72 > 83.01669999999999 > 6 > 1 > 1.79e-01 g/l > [(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2S,3S,4R,5S)-2-[({[(2S,3S,4R,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[({[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(2-amino-6-oxo-1H-purin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-5-(6-aminopurin-9-yl)-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl(hydroxy)phosphoryl}oxy)methyl]-4-(2-methoxyethoxy)oxolan-3-yl]sulfanyl([(2S,3S,4S,5S)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxy-4-(2-methoxyethoxy)oxolan-2-yl]methoxy)phosphinic acid > 0 $$$$