Mrv1652303102016492D          

 16 17  0  0  1  0            999 V2000
   11.8725  -13.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600  -13.9607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7454  -14.3732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600  -15.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8891  -15.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6030  -15.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3176  -15.6107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6030  -14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3176  -13.9607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8891  -13.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745  -14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0474  -13.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600  -12.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2225  -13.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096016

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@]1(NCCC2=C1C=C(O)C(O)=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-11(10(15)16)7-5-9(14)8(13)4-6(7)2-3-12-11/h4-5,12-14H,2-3H2,1H3,(H,15,16)/t11-/m0/s1

> <INCHI_KEY>
XHGLVMDBZZZXDP-NSHDSACASA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.2252

> <EXACT_MASS>
223.084457909

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.046376231448832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-6,7-dihydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-1.383656223558682

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.517872134193771

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1368066541894475

> <JCHEM_PKA_STRONGEST_BASIC>
8.563462462356483

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
57.1206

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-6,7-dihydroxy-1-methyl-3,4-dihydro-2H-isoquinoline-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096016

> <GENERIC_NAME>
Salsolinol 1-carboxylate

$$$$