Mrv0541 02241214572D          

 20 23  0  0  0  0            999 V2000
    0.7794   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -2.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -1.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794   -1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    1.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0659    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490    0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639    0.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0775    0.7142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    2.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775    1.3673    0.0000 C   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
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027334

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C3C(NC2=O)=CC2=C(C=CC=C2)C3=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H11NO3/c1-20-12-7-10-13-11(17-16(10)19)6-8-4-2-3-5-9(8)14(13)15(12)18/h2-7,18H,1H3,(H,17,19)

> <INCHI_KEY>
KBGNBPGXVKPRQI-UHFFFAOYSA-N

> <FORMULA>
C16H11NO3

> <MOLECULAR_WEIGHT>
265.2634

> <EXACT_MASS>
265.073893223

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.374795962500897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2(7),3,5,8,12(16),13-heptaen-11-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.6096017316666664

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.98757127562766

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.557652923136493

> <JCHEM_PKA_STRONGEST_BASIC>
-4.20864257671271

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
76.87799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-hydroxy-14-methoxy-10-azatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(15),2(7),3,5,8,12(16),13-heptaen-11-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Piperolactam A

> <CAS>
112501-42-5

$$$$