91668165 -OEChem-02212416493D 88 94 0 1 0 0 0 0 0999 V2000 -6.9028 1.9873 -1.3629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.9391 3.8700 -1.5972 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 -0.1112 0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6857 -1.3748 0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6786 0.8106 1.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6424 -1.4749 -0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0111 1.4146 1.0309 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7807 0.5085 0.8312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 0.3528 0.3281 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0674 -2.7069 -1.0789 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.0507 -0.6455 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2888 0.2729 -0.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7355 -2.5683 -0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3848 -4.7220 -0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0055 -0.5539 -1.6351 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1407 -0.6056 -0.2107 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7882 -0.2902 1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6090 -1.5361 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3479 0.9751 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 -0.0403 1.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 0.2271 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0957 0.5598 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9489 -1.5313 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0730 0.5421 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3534 -0.4120 2.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5882 0.5835 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.2775 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5900 1.7411 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4422 0.3724 -0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 1.5971 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 -0.3542 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3306 0.7355 1.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 0.9761 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -0.4967 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7174 1.6730 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5726 -0.2781 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 0.1263 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2427 0.9006 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8297 -0.5720 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6423 0.6360 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4762 2.7703 -1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3283 1.4016 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4452 -3.9897 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8452 2.6007 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4873 -0.5929 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1087 0.6764 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2525 1.4224 -1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7147 -0.6471 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3698 -3.8154 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8808 -1.3884 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2703 0.5863 2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0656 -2.4572 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0020 -1.6107 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 2.0520 -0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 0.8109 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3449 0.1811 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -1.1307 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 -0.8347 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 0.6463 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 1.6352 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 0.0830 2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4549 -1.0401 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8938 -1.9720 -1.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 -1.2395 1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3241 -0.6212 3.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8485 -0.5550 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 2.3518 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -1.1612 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5286 1.5998 1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -1.0649 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 2.4660 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0063 -1.0125 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8664 1.4730 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 -1.1908 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6008 1.3025 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 3.7062 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3928 1.2545 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4725 -4.3250 -0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4895 -0.2543 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3098 0.8274 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6525 2.3118 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2655 1.7546 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1494 -1.2463 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 -4.0710 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9395 -1.8673 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5567 -2.1979 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7024 -0.7527 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2178 -2.2061 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 45 1 0 0 0 0 6 88 1 0 0 0 0 7 46 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 26 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 11 37 1 0 0 0 0 11 46 1 0 0 0 0 11 48 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 46 1 0 0 0 0 13 49 2 0 0 0 0 14 43 2 0 0 0 0 14 49 1 0 0 0 0 15 48 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 41 1 0 0 0 0 29 42 2 0 0 0 0 29 66 1 0 0 0 0 30 35 1 0 0 0 0 30 67 1 0 0 0 0 31 36 2 0 0 0 0 31 68 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 38 1 0 0 0 0 33 69 1 0 0 0 0 34 39 2 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 40 45 1 0 0 0 0 40 47 1 0 0 0 0 40 75 1 0 0 0 0 41 44 2 0 0 0 0 41 76 1 0 0 0 0 42 44 1 0 0 0 0 42 77 1 0 0 0 0 43 78 1 0 0 0 0 45 50 1 0 0 0 0 45 79 1 0 0 0 0 47 80 1 0 0 0 0 47 81 1 0 0 0 0 47 82 1 0 0 0 0 48 83 1 0 0 0 0 49 84 1 0 0 0 0 50 85 1 0 0 0 0 50 86 1 0 0 0 0 50 87 1 0 0 0 0 M END > DBMET00374 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ISJVOEOJQLKSJU-SQWDFJLRSA-N/SDF?record_type=3d > CC(O)C(C)N1N=CN(C1=O)C1=CC=C(C=C1)N1CCN(CC1)C1=CC=C(OC[C@@H]2CO[C@](CN3C=NC=N3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1 > InChI=1S/C35H38Cl2N8O5/c1-24(25(2)46)45-34(47)44(23-40-45)29-6-4-27(5-7-29)41-13-15-42(16-14-41)28-8-10-30(11-9-28)48-18-31-19-49-35(50-31,20-43-22-38-21-39-43)32-12-3-26(36)17-33(32)37/h3-12,17,21-25,31,46H,13-16,18-20H2,1-2H3/t24?,25?,31-,35-/m1/s1 > ISJVOEOJQLKSJU-SQWDFJLRSA-N > C35H38Cl2N8O5 > 721.64 > 720.2342218 > 10 > 88 > 1.990061012941853 > 75.4509696790895 > 0 > 1 > 0 > 0 > 4-{4-[4-(4-{[(2S,4R)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-1-(3-hydroxybutan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one > 6.158513782666667 > 1 > 0 > 7 > 0 > 14.834891095205531 > 3.9140488757947383 > 121.02000000000002 > 201.83849999999993 > 11 > 0 > hydroxyitraconazole > 0 $$$$