493570 -OEChem-10051719083D 47 49 0 1 0 0 0 0 0999 V2000 1.5771 1.7039 0.6395 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 -0.2458 -1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.2430 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5145 0.0984 2.2992 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6591 1.6319 1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 4.6697 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 0.1687 -0.6768 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.3520 0.4768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 2.4739 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 3.1865 0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9687 0.5944 -0.1701 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9205 0.4004 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.8488 -0.7328 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4430 1.0385 0.3673 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7744 -1.1628 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 1.2169 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 -1.3962 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0439 -2.2771 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5894 0.8705 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.1709 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 -3.5763 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4555 -2.7049 0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -3.7907 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 1.9285 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5333 -4.7204 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -5.1680 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8857 3.4912 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -0.3016 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 1.3221 -1.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 -0.3658 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 1.7451 -1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2237 1.9412 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0369 -2.1606 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 -0.3935 1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 -1.0631 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4369 -2.8635 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 1.4293 1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6643 -0.0534 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 1.3538 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 -4.3846 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -5.2658 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0677 -5.4054 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 -5.1583 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -5.7832 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -5.6435 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 3.9683 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 0.8746 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 37 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 24 2 0 0 0 0 6 27 2 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 19 2 0 0 0 0 9 16 2 0 0 0 0 9 27 1 0 0 0 0 10 24 1 0 0 0 0 10 27 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > DB00140 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AUNGANRZJHBGPY-SCRDCRAPSA-N/SDF?record_type=3d > CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 > InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 > AUNGANRZJHBGPY-SCRDCRAPSA-N > C17H20N4O6 > 376.3639 > 376.138284392 > 9 > 47 > -0.914653119247554 > 37.50970932405913 > 1 > 5 > 0 > 0 > 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione > -1.05 > -0.9165402600000004 > -2.76 > 0 > -1 > 3 > -1 > 12.852833299642146 > 5.969945805534913 > -0.19457469506285452 > 155.04999999999998 > 96.2684 > 5 > 1 > 6.57e-01 g/l > tetrahydrofolic acid > 0 $$$$