Mrv0541 09041313082D          

 24 26  0  0  0  0            999 V2000
    4.0955    1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    0.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -2.7108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436    1.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186    1.3038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9061    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389   -0.2357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  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
 12 13  1  0  0  0  0
  2 19  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
 13 21  1  0  0  0  0
  2 22  1  0  0  0  0
 15 23  1  1  0  0  0
  7 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00081

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CN(CCN1)C1(C)CCN(CC1)C(=O)C1=C(C)N=CN=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N5O/c1-13-11-23(10-7-19-13)18(4)5-8-22(9-6-18)17(24)16-14(2)20-12-21-15(16)3/h12-13,19H,5-11H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
JBIGWLFHMIEHKP-ZDUSSCGKSA-N

> <FORMULA>
C18H29N5O

> <MOLECULAR_WEIGHT>
331.4558

> <EXACT_MASS>
331.237210575

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0106409941110337

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75377460105133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-dimethyl-5-{4-methyl-4-[(3S)-3-methylpiperazin-1-yl]piperidine-1-carbonyl}pyrimidine

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-0.20150231866666607

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.494315660712155

> <JCHEM_POLAR_SURFACE_AREA>
61.36000000000001

> <JCHEM_REFRACTIVITY>
96.0406

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00081

> <NAME>
N-Desalkylvicriviroc

$$$$