23586146 -OEChem-10051721073D 48 51 0 0 0 0 0 0 0999 V2000 5.7761 1.4784 0.3119 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 2.0909 1.6302 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 0.7194 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 1.0249 -0.6837 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -1.1587 -0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -2.6355 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -1.9736 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 -3.9356 0.3428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 -3.4976 0.5694 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5066 2.6796 -0.8731 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 1.3603 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4996 1.5689 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5013 2.6011 -1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 2.8537 1.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8978 3.8822 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2718 4.0713 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -0.2019 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 -0.4126 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3049 -1.6371 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -2.3903 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1365 -1.1598 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -1.4136 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0848 -0.0948 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 -4.3961 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3754 0.4625 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4272 -0.6024 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 0.7164 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7770 0.5380 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1701 0.7197 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 1.6213 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5921 2.7155 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1576 2.4716 -2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 2.7618 1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2431 2.9968 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 4.7427 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8064 3.8660 -0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 4.2503 0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 4.9614 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1279 1.7747 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1977 0.4249 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -2.9490 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3592 -2.2392 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 0.1140 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2974 -5.4252 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 -0.8142 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 1.5399 1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 3.6189 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 2.6796 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 25 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 39 1 0 0 0 0 5 17 2 0 0 0 0 5 20 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 19 1 0 0 0 0 7 21 1 0 0 0 0 7 41 1 0 0 0 0 8 24 2 0 0 0 0 9 20 2 0 0 0 0 9 24 1 0 0 0 0 10 47 1 0 0 0 0 10 48 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 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > DB07686 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VPOGRVWIIVMWRI-UHFFFAOYSA-N/SDF?record_type=3d > NS(=O)(=O)C1=CC=C(NC2=CC(NC3CCCCC3)=NC3=NC=NN23)C=C1 > InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23) > VPOGRVWIIVMWRI-UHFFFAOYSA-N > C17H21N7O2S > 387.459 > 387.147743641 > 7 > 48 > -0.00017412385949113263 > 40.602258293321185 > 1 > 3 > 0 > 1 > 4-{[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide > 2.90 > 2.214306335 > -4.21 > 0 > 0 > 4 > 0 > 17.37925423200529 > 10.758776458618849 > 0.06459376950478607 > 127.3 > 115.0238 > 5 > 1 > 2.40e-02 g/l > biotin > 0 $$$$