10067695 -OEChem-10051721063D 49 52 0 1 0 0 0 0 0999 V2000 2.0472 -1.1003 0.3313 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 -5.0840 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -2.2586 0.0678 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9786 1.6061 1.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 1.1854 -1.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8123 3.5320 -0.8531 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 4.4434 1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 -2.7936 0.2479 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8199 -4.0386 -0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0319 -1.6555 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 -3.6070 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -2.6334 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4307 -1.4687 -0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 -0.0888 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 1.0404 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1909 0.2664 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1427 2.0987 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -1.2380 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5551 -0.0741 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 3.3615 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 2.4481 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3944 -0.1396 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 1.0517 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2263 0.9399 1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 2.1312 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2118 2.0753 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0676 -2.8518 1.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -4.3924 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -0.7777 0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 -1.3903 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -3.5842 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 -4.2773 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -2.6059 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -3.4823 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3859 -1.9709 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 -1.3910 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -5.8413 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 -0.2973 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 -1.3049 -1.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1405 -2.1721 -0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 2.1455 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 2.6172 -2.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -1.0185 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8769 1.1069 -1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5553 4.3192 1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 5.3527 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8853 0.8965 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 3.0155 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 2.9158 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 9 1 0 0 0 0 2 37 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 41 1 0 0 0 0 5 15 1 0 0 0 0 5 21 2 0 0 0 0 6 20 2 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > DB07649 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DIGGNILBPCEZIV-CVEARBPZSA-N/SDF?record_type=3d > [H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1 > InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1 > DIGGNILBPCEZIV-CVEARBPZSA-N > C19H23N5OS > 369.484 > 369.162331073 > 5 > 49 > 0.9647901034967692 > 40.50873595524172 > 1 > 3 > 0 > 1 > (3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol > 1.54 > 2.0621738240000003 > -3.83 > 1 > 1 > 4 > 1 > 14.553552890166998 > 13.46815871776077 > 8.383927089408948 > 91.06 > 107.17800000000001 > 6 > 1 > 5.51e-02 g/l > biotin > 0 $$$$