Mrv0541 04191212162D
36 40 0 0 0 0 999 V2000
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 -0.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8339 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5483 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 0.1494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2628 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6917 0.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6916 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4061 1.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9772 1.3869 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4061 2.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.8350 2.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1206 2.6244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1206 3.4494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 -0.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 0.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6983 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 -1.4924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9138 -0.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -3.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3819 -2.5474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1269 -3.3320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 1 1 0 0 0 0
28 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 1 2 0 0 0 0
2 6 2 0 0 0 0
6 3 1 0 0 0 0
6 30 1 0 0 0 0
7 22 1 0 0 0 0
8 7 1 0 0 0 0
7 9 2 0 0 0 0
8 11 2 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
12 11 1 0 0 0 0
12 17 1 0 0 0 0
13 17 1 0 0 0 0
13 16 1 0 0 0 0
17 14 1 0 0 0 0
14 15 1 0 0 0 0
15 18 1 0 0 0 0
18 16 1 0 0 0 0
18 20 1 0 0 0 0
20 19 1 0 0 0 0
20 21 2 0 0 0 0
22 24 1 0 0 0 0
26 23 1 0 0 0 0
25 23 1 0 0 0 0
25 24 1 0 0 0 0
27 25 1 0 0 0 0
26 28 1 0 0 0 0
28 27 1 0 0 0 0
28 31 1 0 0 0 0
31 35 1 0 0 0 0
32 35 1 0 0 0 0
32 33 2 0 0 0 0
33 36 1 0 0 0 0
34 35 1 0 0 0 0
36 34 2 0 0 0 0
M END
> <DATABASE_ID>
DB01026
> <DATABASE_NAME>
drugbank
> <SMILES>
CC(=O)N1CCN(CC1)C1=CC=C(OCC2COC(CN3C=CN=C3)(O2)C2=CC=C(Cl)C=C2Cl)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3
> <INCHI_KEY>
InChIKey=XMAYWYJOQHXEEK-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
54.825017660667164
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_EXACT_MASS>
530.148760818
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C26H28Cl2N4O4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazin-1-yl]ethan-1-one
> <ALOGPS_LOGP>
4.30
> <JCHEM_LOGP>
4.191597861333333
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MASS>
531.431
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
6.746571393297444
> <JCHEM_POLAR_SURFACE_AREA>
69.06
> <JCHEM_REFRACTIVITY>
138.0672
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.31e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ketoconazole
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB01026
> <DRUG_GROUPS>
approved; investigational
> <GENERIC_NAME>
Ketoconazole
> <SYNONYMS>
Ketoconazol; Ketoconazole; Ketoconazolum
> <BRANDS>
Extina; Fungarest; Fungoral; Ketodan; Ketoderm; Ketoisdin; Ketozole; Nizoral; Nizoral Cream; Nizoral Shampoo; Orifungal; Orifungal M; Panfungol; Xolegel
$$$$