1445
  Mrv0541 02231215302D          

 15 16  0  0  0  0            999 V2000
    2.0930   -0.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3370    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01445

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

> <INCHI_KEY>
VTTONGPRPXSUTJ-UHFFFAOYSA-N

> <FORMULA>
C12H16N2O

> <MOLECULAR_WEIGHT>
204.2682

> <EXACT_MASS>
204.126263144

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9960049863223546

> <JCHEM_AVERAGE_POLARIZABILITY>
23.290220670308504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2-(dimethylamino)ethyl]-1H-indol-5-ol

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.2922694904624674

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.218197203699578

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.232412171709068

> <JCHEM_PKA_STRONGEST_BASIC>
9.910793391467232

> <JCHEM_POLAR_SURFACE_AREA>
39.26

> <JCHEM_REFRACTIVITY>
62.423100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01445

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Bufotenine

> <SYNONYMS>
3-[2-(dimethylamino)ethyl]-5-indolol; 3-[2-(dimethylamino)ethyl]indol-5-ol; 3-[β-(dimethylamino)ethyl]-5-hydroxyindole; 5-hydroxy-N,N-dimethyltryptamine; Bufotenin; DM5-HT; N,N-dimethylserotonin

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