Sialyllactose.mol
  Mrv0541 02231218252D          

 13 14  0  0  0  0            999 V2000
    2.2339    0.6269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208    0.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    0.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2231   -0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339    1.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -0.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08839

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCC1=CNC2=CC=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

> <INCHI_KEY>
QZAYGJVTTNCVMB-UHFFFAOYSA-N

> <FORMULA>
C10H12N2O

> <MOLECULAR_WEIGHT>
176.2151

> <EXACT_MASS>
176.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962423514857272

> <JCHEM_AVERAGE_POLARIZABILITY>
19.313416912562396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-aminoethyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.48154800923293156

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.223535339159515

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314034178077875

> <JCHEM_PKA_STRONGEST_BASIC>
10.004289627293197

> <JCHEM_POLAR_SURFACE_AREA>
62.040000000000006

> <JCHEM_REFRACTIVITY>
52.3538

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08839

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Serotonin

> <SYNONYMS>
3-(2-Aminoethyl)-1H-indol-5-ol; 5-HT; 5-Hydroxytryptamine; Enteramine; sérotonine; thrombocytin; thrombotonin

> <INTERNATIONAL_BRANDS>
5-HTP; HTP Calm; Natural 5-HTP; Seotonin; Super 5-HTP

> <SALTS>
Serotonin hydrochloride

$$$$