3961 -OEChem-10051719203D 53 56 0 0 0 0 0 0 0999 V2000 4.3216 3.3613 -1.2679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 3.3311 1.0922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8016 0.5727 0.8904 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0016 0.6993 -0.9739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.6371 -1.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 -0.4397 -2.4738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 1.6149 -2.7369 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 0.4054 -3.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -0.0809 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 -1.5864 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -0.0054 1.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -2.1515 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 1.9049 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -0.1665 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 -3.6751 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 1.9582 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4915 2.9604 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 -1.3458 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 0.8662 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0807 -0.4637 1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -1.4951 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 0.7170 1.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 -4.2387 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -0.6190 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -0.2386 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 -1.1660 1.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3576 -0.4041 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6894 -1.3314 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1609 0.3296 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 -0.9504 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -2.0652 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6797 -1.8715 -0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5195 -0.9562 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 0.6239 2.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4956 -1.8568 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 -1.7242 -1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 -4.1144 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 -3.9727 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 3.8512 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 2.6684 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -2.1692 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 1.7611 2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -2.4234 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3155 1.5246 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8512 -3.9843 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4388 -3.8456 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0525 -5.3295 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 -1.4693 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 3.7266 0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7751 -0.1132 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 -1.7568 2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2596 -1.0795 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 2.4640 -3.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 2 49 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 29 2 0 0 0 0 6 8 2 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 53 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > DB00678 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PSIFNNKUMBGKDQ-UHFFFAOYSA-N/SDF?record_type=3d > CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 > InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) > PSIFNNKUMBGKDQ-UHFFFAOYSA-N > C22H23ClN6O > 422.911 > 422.162187095 > 5 > 53 > -0.9332160214877591 > 44.85846773716878 > 1 > 2 > 0 > 0 > (2-butyl-4-chloro-1-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazol-5-yl)methanol > 4.50 > 5.003478866295009 > -4.95 > 1 > -1 > 4 > -1 > 14.22334382474708 > 5.849751889419064 > 3.8505496742936502 > 92.51 > 131.8496 > 8 > 0 > 4.70e-03 g/l > tetrahydrofolic acid > 0 $$$$