Mrv1909 12221902522D          

 13 12  0  0  0  0            999 V2000
    2.3649    0.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    0.4908    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.9220    0.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074   -0.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6504    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4929    1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9220    1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3649    0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03637

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(N([H])[H])=[N+]([H])CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N3O/c5-4(6)7-2-1-3-8/h8H,1-3H2,(H4,5,6,7)/p+1

> <INCHI_KEY>
JDXXTKLHHZMVIO-UHFFFAOYSA-O

> <FORMULA>
C4H12N3O

> <MOLECULAR_WEIGHT>
118.1576

> <EXACT_MASS>
118.098037021

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999852563992033

> <JCHEM_AVERAGE_POLARIZABILITY>
12.950827992233275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(diaminomethylidene)(3-hydroxypropyl)azanium

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-1.643305222333333

> <ALOGPS_LOGS>
-0.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.913656848950295

> <JCHEM_PKA_STRONGEST_BASIC>
11.831333033453108

> <JCHEM_POLAR_SURFACE_AREA>
86.24

> <JCHEM_REFRACTIVITY>
42.71320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,8S,11S,15S)-8-benzyl-2,7-dimethyl-5-[3-({[(methylcarbamoyl)amino]methanimidoyl}amino)propyl]-3,6,9,13,17-pentaoxo-1,4,7,10,14-pentaazacycloheptadecane-11,15-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03637

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02563

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanidine-3-propanol

$$$$