Mrv0541 05061310482D          

 20 23  0  0  0  0            999 V2000
    5.0352    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    3.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    4.1348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    3.9789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    1.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    2.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032372

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=CC2=C(C=CC(=O)O2)C2=C1C1=CC=CC=C1N=N2

> <INCHI_IDENTIFIER>
InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H

> <INCHI_KEY>
WNQBVKOXDIYRFH-UHFFFAOYSA-N

> <FORMULA>
C15H8N2O3

> <MOLECULAR_WEIGHT>
264.2356

> <EXACT_MASS>
264.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.899147752126808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.0330060796666665

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.020087702093857

> <JCHEM_PKA_STRONGEST_BASIC>
1.2775672275348264

> <JCHEM_POLAR_SURFACE_AREA>
72.31

> <JCHEM_REFRACTIVITY>
73.3923

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-6-oxa-17,18-diazatetracyclo[8.8.0.0²,⁷.0¹¹,¹⁶]octadeca-1(10),2(7),3,8,11,13,15,17-octaen-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Necatorine

> <CAS>
89915-35-5

$$$$