N76
Mrv0541 02241213582D
28 31 0 0 0 0 999 V2000
0.1009 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -4.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -3.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 -2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5299 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8154 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9588 4.1125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 -1.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 -0.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 -0.2675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1126 1.0674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6135 1.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 2.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 3.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 3.7000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
2.6569 2.9855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8319 4.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 2 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
2 21 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
10 11 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
14 24 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
24 25 2 0 0 0 0
26 27 2 0 0 0 0
26 28 2 0 0 0 0
M END
> <DATABASE_ID>
DB08248
> <DATABASE_NAME>
drugbank
> <SMILES>
NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)
> <INCHI_KEY>
InChIKey=BKDUVKJYBJDZQW-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
42.02653005351968
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_EXACT_MASS>
402.14740929
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C18H22N6O3S
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
2.9792677936666663
> <ALOGPS_LOGS>
-4.31
> <JCHEM_MASS>
402.471
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.259704069969453
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.929734577516882
> <JCHEM_PKA_STRONGEST_BASIC>
2.3786616950237964
> <JCHEM_POLAR_SURFACE_AREA>
135.88
> <JCHEM_REFRACTIVITY>
104.69720000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.97e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08248
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE
$$$$