448503
  -OEChem-12211921533D

 20 19  0     0  0  0  0  0  0999 V2000
   -3.6632   -0.5775   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983   -0.2152    0.2205 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7586   -1.3301    0.1272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813    1.0106   -0.3670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.6903    0.4431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397    0.9744    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3191   -0.3648   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -0.1876   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    0.3556    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741    1.6181    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776    1.3295   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429    1.7442    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.3230   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3193   -0.0469   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908   -1.1024    0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371    0.2660   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3466   -2.2217    0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -1.3039   -0.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.8740   -0.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837    1.0562   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03637

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JDXXTKLHHZMVIO-UHFFFAOYSA-O/SDF?record_type=3d

> <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

$$$$