55283 -OEChem-09202115543D 87 93 0 1 0 0 0 0 0999 V2000 -6.5254 -1.7467 -1.6377 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -11.5805 -3.4460 -2.3610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5057 0.1500 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3570 1.3719 0.8979 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4627 -1.0299 1.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6186 1.0866 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 -0.7866 1.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8826 -0.6581 0.6355 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5853 2.8191 -0.8402 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4016 -0.4097 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0572 3.9226 -0.2405 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4386 0.0460 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7737 3.9487 -0.3735 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5740 -0.8327 0.1879 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 0.7239 -0.2483 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5260 0.1565 1.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3298 1.3911 1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 -1.9795 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 0.4737 1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -1.8695 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.4860 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 1.7814 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7047 -0.3456 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 0.1812 2.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 -0.8485 1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2604 -0.5963 0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 -1.4873 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0790 -0.1631 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 0.0228 2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 -1.7804 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -0.9700 1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 -1.3429 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 0.2124 -0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.0380 2.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -1.8412 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -0.4720 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4919 -1.2808 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1698 0.2746 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 -2.4466 -1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9681 -1.1225 -1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2274 2.8424 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5337 0.5997 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4828 -2.2641 -1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0824 0.3381 -1.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4805 1.4029 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9219 4.5732 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3571 -1.0616 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2846 -0.5192 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7733 2.5338 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0517 -0.7534 1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7773 1.3538 2.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 2.3121 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 -2.8788 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -2.1051 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 1.3254 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0264 0.6104 2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -1.8500 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7808 -2.7676 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 0.4557 -0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5493 1.4318 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 1.3474 -2.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4100 2.2899 -1.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1403 0.2760 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 1.0472 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4863 0.7220 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 0.7455 2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6534 -2.4624 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -1.9704 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 0.7938 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 0.6360 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 -2.5662 0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.8786 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4980 0.9208 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7317 -3.3375 -2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0366 -0.9657 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 2.0526 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1234 1.2732 -2.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2869 1.8285 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9549 0.7462 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9314 5.5320 0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1018 -1.7355 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7334 -1.2234 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6096 -1.0886 -2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0871 -0.1119 -2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0332 2.1542 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5012 3.1254 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2670 3.2028 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 43 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 6 44 2 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 9 41 1 0 0 0 0 10 36 1 0 0 0 0 10 44 1 0 0 0 0 10 47 1 0 0 0 0 11 46 2 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 44 1 0 0 0 0 13 41 2 0 0 0 0 13 46 1 0 0 0 0 14 47 2 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 39 1 0 0 0 0 28 40 2 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 67 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 43 2 0 0 0 0 39 74 1 0 0 0 0 40 43 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 42 77 1 0 0 0 0 45 49 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 46 80 1 0 0 0 0 47 81 1 0 0 0 0 48 82 1 0 0 0 0 48 83 1 0 0 0 0 48 84 1 0 0 0 0 49 85 1 0 0 0 0 49 86 1 0 0 0 0 49 87 1 0 0 0 0 M END > DB01167 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHVPQPYKVGDNFY-ZPGVKDDISA-N/SDF?record_type=3d > CCC(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/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/m0/s1 > VHVPQPYKVGDNFY-ZPGVKDDISA-N > C35H38Cl2N8O4 > 705.633 > 704.239307158 > 9 > 87 > 1.988903761341721 > 74.49827957634713 > 0 > 0 > 0 > 0 > 1-(butan-2-yl)-4-{4-[4-(4-{[(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one > 5.48 > 7.311371119666667 > -4.86 > 1 > 0 > 7 > 0 > 3.9140674866982224 > 100.78999999999999 > 200.39999999999995 > 11 > 0 > 9.64e-03 g/l > itraconazole > 0 $$$$