Mrv2104 06072104342D          

 15 17  0  0  0  0            999 V2000
   -3.7944    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319    0.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6194   -0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3819    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    1.6763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676    1.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0319   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  7  1  0  0  0  0
  6  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001910

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1NCCC2=C1NC1=CC=C(O)C=C21

> <INCHI_IDENTIFIER>
InChI=1/C12H14N2O/c1-7-12-9(4-5-13-7)10-6-8(15)2-3-11(10)14-12/h2-3,6-7,13-15H,4-5H2,1H3

> <INCHI_KEY>
GHKJDZJAHHVUTD-UHFFFAOYNA-N

> <FORMULA>
C12H14N2O

> <MOLECULAR_WEIGHT>
202.257

> <EXACT_MASS>
202.110613079

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9879332269413043

> <JCHEM_AVERAGE_POLARIZABILITY>
22.606376625827412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.2064281969004491

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.44068163496274

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.709699625617514

> <JCHEM_PKA_STRONGEST_BASIC>
9.02852349454316

> <JCHEM_POLAR_SURFACE_AREA>
48.05

> <JCHEM_REFRACTIVITY>
59.9793

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$