AFI
Mrv0541 02231217342D
26 29 0 0 0 0 999 V2000
1.5870 -0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 2.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8725 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 1.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3015 1.3099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 1.7224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 0.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2709 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1580 0.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1288 -2.4026 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9854 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -2.4026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 -1.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4143 -1.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6998 -0.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 19 2 0 0 0 0
5 6 2 0 0 0 0
5 13 1 0 0 0 0
6 12 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
20 24 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
M END
> <DATABASE_ID>
DB04281
> <DATABASE_NAME>
drugbank
> <SMILES>
OC1=C(O)C(=C2CCC(CC2)C2=CC=C(Cl)C=C2)C(=O)C2=C1C=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClO3/c23-16-11-9-14(10-12-16)13-5-7-15(8-6-13)19-20(24)17-3-1-2-4-18(17)21(25)22(19)26/h1-4,9-13,25-26H,5-8H2/b19-15-
> <INCHI_KEY>
InChIKey=HKIDMHSZRQSXJE-CYVLTUHYSA-N
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
39.36922233934149
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
366.102272181
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C22H19ClO3
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxy-1,2-dihydronaphthalen-1-one
> <ALOGPS_LOGP>
4.14
> <JCHEM_LOGP>
4.553660967
> <ALOGPS_LOGS>
-5.21
> <JCHEM_MASS>
366.837
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.023387189916646
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.367193651302962
> <JCHEM_PKA_STRONGEST_BASIC>
-5.829376977086889
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
105.01050000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.27e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(4-chlorophenyl)cyclohexylidene]-3,4-dihydroxynaphthalen-1-one
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB04281
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
2-[4-(4-Chlorophenyl)Cyclohexylidene]-3,4-Dihydroxy-1(2h)-Naphthalenone
$$$$