Mrv0541 02231217082D 35 37 0 0 1 0 999 V2000 -6.3661 -3.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -4.3369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9372 -3.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -4.3369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5082 -3.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 -4.3369 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.3813 -3.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -4.7494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -4.3369 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.7773 -3.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 -5.0514 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 -3.9244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -4.3369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -3.9244 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8648 -3.1039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6718 -2.9324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0843 -3.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -4.2599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7038 -5.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 -2.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5224 -1.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -0.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3731 -0.0902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 -0.6714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 0.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -1.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -2.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -2.7599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2227 -5.1619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5082 -5.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9372 -5.5744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9372 -6.3994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6516 -5.1619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3661 -5.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 6 0 0 0 6 5 1 1 0 0 0 6 7 1 6 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 1 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 14 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 6 0 0 0 17 21 1 6 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 21 28 1 0 0 0 0 28 29 2 0 0 0 0 4 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 2 34 1 0 0 0 0 34 35 1 1 0 0 0 M END > DB03723 > drugbank > C[C@@H]1O[C@H](O[P@](O)(=O)O[P@@](O)(=O)OC[C@H]2O[C@@H](C[C@@H]2O)N2C=C(C)C(=O)NC2=O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10-,11-,12+,13-,15+/m0/s1 > InChIKey=ZOSQFDVXNQFKBY-UTCAIGHUSA-N > 12 > 47.28351505879506 > 0 > 7 > 548.080841196 > 0 > C16H26N2O15P2 > 0 > {[hydroxy({[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}({[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})phosphinic acid > -1.09 > -2.653509559666667 > -1.68 > 548.3296 > 1 > 3 > -2 > 3.1563386971717433 > 1.7326140016891394 > -3.240344259094388 > 251.07999999999996 > 107.75850000000001 > 8 > 0 > 1.16e+01 g/l > {hydroxy[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxyphosphoryl}oxy[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphosphinic acid > 0 > DB03723 > experimental > 2'-Deoxy-Thymidine-Beta-L-Rhamnose $$$$