PU7
Mrv0541 02231216092D
25 27 0 0 0 0 999 V2000
0.6276 2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2599 1.3557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 1.3557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4974 2.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6099 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 -0.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 0.5942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 0.3393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 0.7518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 1.5768 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4846 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -0.8982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 -0.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9135 0.3393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7000 -0.7406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4450 -1.5253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 -2.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7421 -2.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2942 -3.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
3 4 1 0 0 0 0
4 10 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
M END
> <DATABASE_ID>
DB02359
> <DATABASE_NAME>
drugbank
> <SMILES>
CCCCN1C(CC2=CC(OC)=CC=C2OC)=NC2=C(N)N=CN=C12
> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2/c1-4-5-8-23-15(22-16-17(19)20-11-21-18(16)23)10-12-9-13(24-2)6-7-14(12)25-3/h6-7,9,11H,4-5,8,10H2,1-3H3,(H2,19,20,21)
> <INCHI_KEY>
InChIKey=PPFZLLAIQRZNJE-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
37.03416665161274
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_EXACT_MASS>
341.185175005
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C18H23N5O2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-9H-purin-6-amine
> <ALOGPS_LOGP>
2.92
> <JCHEM_LOGP>
2.658624369333334
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MASS>
341.4075
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.593065791177164
> <JCHEM_PKA_STRONGEST_BASIC>
5.0648185970915796
> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001
> <JCHEM_REFRACTIVITY>
97.45859999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]purin-6-amine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB02359
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
9-Butyl-8-(2,5-Dimethoxy-Benzyl)-9h-Purin-6-Ylamine
$$$$