Mrv0541 02231214372D          
 
 15 16  0  0  0  0            999 V2000
   15.5389  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2531   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5389  -10.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673  -10.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2531   -8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8283  -11.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -9.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9673   -8.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1105  -10.9965    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8283  -12.2392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3963   -9.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6815   -8.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9178  -11.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  8 11  2  0  0  0  0
 10 14  1  0  0  0  0
M  CHG  2  11   1  15  -1
M  END
> <DATABASE_ID>
DB00350

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC(=NC(N)=[N+]1[O-])N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6H,1-5,10H2,(H2,11,12)

> <INCHI_KEY>
InChIKey=ZFMITUMMTDLWHR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.926640072836022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
209.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-4-(piperidin-1-yl)pyrimidin-1-ium-1-olate

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3007928796666661

> <ALOGPS_LOGS>
-1.02

> <JCHEM_MASS>
209.2483

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.777507709994545

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.219512895470881

> <JCHEM_PKA_STRONGEST_BASIC>
4.343175123877362

> <JCHEM_POLAR_SURFACE_AREA>
93.63

> <JCHEM_REFRACTIVITY>
60.7351

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rogaine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00350

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Minoxidil

> <SYNONYMS>
2,4-Diamino-6-piperidinopyrimidine 3-oxide; 6-Piperidin-1-ylpyrimidine-2,4-diamine 3-oxide; Minossidile; Minoxidil; Minoxidilum

> <BRANDS>
Alostil; Apo-Gain; Avogain; Lipogaine; Loniten; Lonolox; Minodyl; Minoxigaine; Minoximen; Mintop; Regaine; Rogaine; Theroxidil; Tricoxidil; Vanarex

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