132706 -OEChem-10051719343D 59 62 0 0 0 0 0 0 0999 V2000 -2.6784 0.6621 -1.1886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -0.6730 -0.4901 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.5579 -1.4777 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 0.9784 -1.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -1.6447 1.9056 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -1.7492 -0.2704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -2.6021 1.6385 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -2.7002 0.3616 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 1.7706 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 0.5851 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 2.1971 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 -2.8258 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9086 1.8397 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1958 -1.3303 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -3.4685 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2045 3.4014 1.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 1.6761 -1.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.9889 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9251 3.7837 3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 2.0471 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 1.1515 -1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -5.6280 1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 1.3505 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 1.8844 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5652 1.1513 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0409 -0.0420 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 2.1897 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 -0.1969 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8139 2.0347 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -1.1375 0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 0.8416 0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 2.6145 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7372 1.5295 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3026 2.4360 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 1.3529 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1651 -3.2059 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5821 -3.1092 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 2.0093 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3297 2.7141 -1.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 -3.2053 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5019 -3.0632 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 3.1729 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 4.2568 1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 -5.2532 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -5.4011 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 2.9586 3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 4.6479 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 4.0468 3.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 2.4621 0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 0.8447 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -5.2604 1.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 -6.7150 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -5.4088 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 2.1706 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 3.1271 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7956 -1.1200 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 2.8430 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 0.7209 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -3.2158 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 10 2 0 0 0 0 2 14 1 0 0 0 0 3 14 2 0 0 0 0 4 21 1 0 0 0 0 4 23 2 0 0 0 0 5 7 1 0 0 0 0 5 30 2 0 0 0 0 6 8 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 31 1 0 0 0 0 28 56 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB01342 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YONOBYIBNBCDSJ-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC1=NN(CC2=CN=C(C=C2)C2=CC=CC=C2C2=NNN=N2)C(CCCC)=N1 > InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30) > YONOBYIBNBCDSJ-UHFFFAOYSA-N > C23H28N8 > 416.522 > 416.243692936 > 6 > 59 > -0.9398381527089485 > 46.788768219390825 > 1 > 1 > 0 > 0 > 5-[(3,5-dibutyl-1H-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]pyridine > 4.51 > 5.797284230672863 > -4.80 > 1 > -1 > 4 > -1 > 5.798956338289303 > 3.978641734372277 > 98.05999999999999 > 145.4405 > 10 > 0 > 6.67e-03 g/l > tetrahydrofolic acid > 0 $$$$