Mrv1652309112109132D          

 21 24  0  0  0  0            999 V2000
    1.9749   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7200   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139   -0.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208   -0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5179   -1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7110   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339   -1.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414    0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1115    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564    2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    1.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2865    1.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1514    0.5973    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
  5 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250232

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1(C2=NCCCN2C2=CC=CC=C12)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O/c18-13-6-3-5-12(11-13)17(21)14-7-1-2-8-15(14)20-10-4-9-19-16(17)20/h1-3,5-8,11,21H,4,9-10H2

> <INCHI_KEY>
VKQDZNZTPGLGFD-UHFFFAOYSA-N

> <FORMULA>
C17H15ClN2O

> <MOLECULAR_WEIGHT>
298.77

> <EXACT_MASS>
298.0872908

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.18176000548693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(3-chlorophenyl)-2H,3H,4H,10H-pyrimido[1,2-a]indol-10-ol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.9183529559999997

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946884754249

> <JCHEM_PKA_STRONGEST_BASIC>
5.027659376709366

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
84.59120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ciclazindol

> <JCHEM_VEBER_RULE>
1

> <HMDB_ID>
HMDB0250232

> <GENERIC_NAME>
Ciclazindol

$$$$