NW1
Mrv0541 02241214002D
18 19 0 0 0 0 999 V2000
-1.0655 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 -0.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3634 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5069 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 -1.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0779 -1.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 -0.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 -1.0058 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0655 -1.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 0.2317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2089 -0.1808 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4944 1.0567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 1.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7800 2.2942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 17 1 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 10 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
9 10 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
M END
> <DATABASE_ID>
DB08312
> <DATABASE_NAME>
drugbank
> <SMILES>
NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1
> <INCHI_IDENTIFIER>
InChI=1S/C11H17N5O2/c12-9-8(16-17)10(15-11(13)14-9)18-6-7-4-2-1-3-5-7/h7H,1-6H2,(H4,12,13,14,15)
> <INCHI_KEY>
InChIKey=DGWXOLHKVGDQLN-UHFFFAOYSA-N
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
26.116536450305492
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_EXACT_MASS>
251.138224813
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_FORMULA>
C11H17N5O2
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
> <ALOGPS_LOGP>
2.15
> <JCHEM_LOGP>
2.9439046963333335
> <ALOGPS_LOGS>
-2.73
> <JCHEM_MASS>
251.285
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.836111494553705
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.253906936919027
> <JCHEM_PKA_STRONGEST_BASIC>
5.107037944396791
> <JCHEM_POLAR_SURFACE_AREA>
116.48
> <JCHEM_REFRACTIVITY>
70.4777
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.71e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylmethoxy)-5-nitrosopyrimidine-2,4-diamine
> <JCHEM_VEBER_RULE>
0
> <DRUGBANK_ID>
DB08312
> <DRUG_GROUPS>
experimental
> <GENERIC_NAME>
6-CYCLOHEXYLMETHYLOXY-5-NITROSO-PYRIMIDINE-2,4-DIAMINE
$$$$