1167 Mrv0541 02231215172D 49 55 0 0 1 0 999 V2000 2.8383 -1.7653 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -4.2403 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 -0.9403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -0.1557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 0.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8172 2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4420 1.9261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0113 2.4359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8695 -0.6432 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1498 3.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9558 0.1773 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4847 3.4558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.1002 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.2298 4.2403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -0.9403 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3473 -0.1557 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6798 0.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6135 2.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0551 1.3740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3981 2.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8397 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -1.1952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -1.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1319 0.0992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6573 1.6711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7959 2.6909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -2.1778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4858 0.8641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0443 2.2232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 1.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4090 2.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9674 3.4979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7011 0.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2596 1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3651 3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1936 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7521 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 -3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9818 -3.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 -0.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2694 3.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2672 -3.4153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8172 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8824 3.7528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 0.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4047 4.2403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4409 2.3938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6671 3.4979 0.0000 C 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 6 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 6 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 23 27 2 0 0 0 0 23 28 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 29 34 1 0 0 0 0 30 35 2 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 33 38 2 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 43 2 0 0 0 0 40 43 1 0 0 0 0 42 45 1 0 0 0 0 42 48 1 0 0 0 0 45 49 1 0 0 0 0 M END > T3D3516 > t3db > 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 > 74.69824682545351 > 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-ylmethyl)-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 > 7 > 0 > 3.9185762016978543 > 100.79 > 200.3999999999999 > 11 > 0 > 9.64e-03 g/l > itraconazole > 0 > T3D3516 > Itraconazole > 84625-61-6 > ITC; ITCZ; Itraconazol; Itraconazolum; Itrizole; ITZ; Onmel; Oriconazole; Sporal; Sporanox > Organic Compound; Organochloride; Amine; Ether; Drug; Antifungal Agent; Metabolite; Antiprotozoal Agent; Synthetic Compound; 14-alpha Demethylase Inhibitor $$$$