Mrv0541 02231219522D          

 24 28  0  0  0  0            999 V2000
   29.5349  -11.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9107  -15.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5479  -12.8676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8976  -13.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7110  -11.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.7345  -14.9893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.4472  -16.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9983  -10.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2509  -11.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1946  -14.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2576  -12.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1880  -14.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7095  -14.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7361  -11.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9951  -11.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4504  -15.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4372  -13.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0083  -12.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7228  -12.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7228  -14.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4372  -12.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0083  -13.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4003  -14.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0452  -12.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB023298

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C2NC=C3C2=C(C2=CNC4=C(C)C(=O)C(=O)C3=C24)C(=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H10N2O4/c1-5-13-9-7(3-19-13)12-10-8(11(9)17(23)15(5)21)4-20-14(10)6(2)16(22)18(12)24/h3-4,19-20H,1-2H3

> <INCHI_KEY>
XUMBMVFBXHLACL-UHFFFAOYSA-N

> <FORMULA>
C18H10N2O4

> <MOLECULAR_WEIGHT>
318.283

> <EXACT_MASS>
318.064056818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.773272751291998

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,14-dimethyl-4,12-diazapentacyclo[8.6.1.1²,⁵.0¹³,¹⁷.0⁹,¹⁸]octadeca-1(17),2,5,9(18),10,13-hexaene-7,8,15,16-tetrone

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
-0.2678974366666661

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.441299405325541

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.645386059348876

> <JCHEM_PKA_STRONGEST_BASIC>
1.335042551550563

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
88.2778

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melanin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023298

> <GENERIC_NAME>
Melanin

$$$$