Mrv1652306031609132D          

 21 25  0  0  0  0            999 V2000
    4.3011   -0.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6449   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2939   -2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -2.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4797   -0.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674   -1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -0.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757   -2.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -0.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460   -1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -1.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827   -0.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635   -0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0201   -1.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -2.8760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045394

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1N2C(=NC3=CC=CC4=C3C2=CC=C4)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H10N2O/c21-18-13-8-2-1-7-12(13)17-19-14-9-3-5-11-6-4-10-15(16(11)14)20(17)18/h1-10H

> <INCHI_KEY>
XFYQEBBUVNLYBR-UHFFFAOYSA-N

> <FORMULA>
C18H10N2O

> <MOLECULAR_WEIGHT>
270.291

> <EXACT_MASS>
270.07931295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
28.97606853824634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,11-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaen-3-one

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.653047061333334

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.3818401224293698

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
83.1269

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,11-diazapentacyclo[10.7.1.0^{2,10}.0^{4,9}.0^{16,20}]icosa-1(19),4,6,8,10,12,14,16(20),17-nonaen-3-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
12H-phthaloperin-12-one

> <CAS>
6925-69-5

$$$$