Mrv0541 02241207442D          

 19 21  0  0  0  0            999 V2000
   -2.1990    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1990    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0578    0.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    1.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0861    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    2.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    0.0007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -2.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733   -2.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM029123

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCCC(O)C1=NC=CC2=C1NC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c18-9-3-6-13(19)15-14-11(7-8-16-15)10-4-1-2-5-12(10)17-14/h1-2,4-5,7-8,13,17-19H,3,6,9H2

> <INCHI_KEY>
SPYBYBYFMPTBMD-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O2

> <MOLECULAR_WEIGHT>
256.2997

> <EXACT_MASS>
256.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.372348435198276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{9H-pyrido[3,4-b]indol-1-yl}butane-1,4-diol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.2865120710000002

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.142316212002132

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.783455501394087

> <JCHEM_PKA_STRONGEST_BASIC>
4.810339926188077

> <JCHEM_POLAR_SURFACE_AREA>
69.14

> <JCHEM_REFRACTIVITY>
73.1566

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{9H-pyrido[3,4-b]indol-1-yl}butane-1,4-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-(9H-Pyrido[3,4-b]indol-1-yl)-1,4-butanediol

> <CAS>
220345-68-6

$$$$