4913141
  -OEChem-10061700353D

 26 26  0     0  0  0  0  0  0999 V2000
    3.9491    1.2203   -0.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -0.9827    0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827    0.1524    0.5309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256   -0.3909   -1.7581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.0895   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.1161   -0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856    1.0992   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124   -1.2548   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.0405   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    1.1240   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -1.2301    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    0.4674    1.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    0.0556    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184   -0.0145    0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    2.0083   -0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -2.1828    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8072    2.0715   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -2.1481    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3993    0.8348    2.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8398    1.2526    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -0.4257    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580    0.2243    1.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -0.9421    0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974    0.8009   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6470   -0.3849   -1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.2268    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01535

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=N)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O2/c1-12(2)9(11)7-3-5-8(6-4-7)10(13)14/h3-6,11H,1-2H3,(H,13,14)

> <INCHI_KEY>
SGNVDUFAYWYCAY-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O2

> <MOLECULAR_WEIGHT>
192.218

> <EXACT_MASS>
192.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
20.106892238127998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(N,N-dimethylcarbamimidoyl)benzoic acid

> <ALOGPS_LOGP>
0.60

> <JCHEM_LOGP>
-0.5540772515379471

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9110736276344875

> <JCHEM_PKA_STRONGEST_BASIC>
11.999244223823228

> <JCHEM_POLAR_SURFACE_AREA>
64.39

> <JCHEM_REFRACTIVITY>
65.05600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(N,N-dimethylcarbamimidoyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$