Mrv1572004191604222D          

 34 40  0  0  0  0            999 V2000
    8.3714    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1013    4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8313    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308    2.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    5.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    2.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    5.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401    4.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    3.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    5.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    3.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106    4.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4009    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    3.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705    4.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4811    2.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    5.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9410    4.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    3.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207    4.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    3.5014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    2.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    6.1518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.2164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    3.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  7  2  0  0  0  0
 15 13  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 17  2  0  0  0  0
 22 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 21  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  1  0  0  0  0
 27 15  1  0  0  0  0
 27 21  1  0  0  0  0
 28 16  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  1  0  0  0  0
 29 23  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
 33 27  2  0  0  0  0
 34 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015195

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1C2=CC=CC=C2C(=O)C2=C1C=CC1=C2NC2=C(N1)C1=C(C=C2)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H

> <INCHI_KEY>
UHOKSCJSTAHBSO-UHFFFAOYSA-N

> <FORMULA>
C28H14N2O4

> <MOLECULAR_WEIGHT>
442.43

> <EXACT_MASS>
442.095356939

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
47.077710760811335

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,17-diazaheptacyclo[16.12.0.0³,¹⁶.0⁴,¹³.0⁶,¹¹.0¹⁹,²⁸.0²¹,²⁶]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
7.370772067999999

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.187984166632623

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.187984166632623

> <JCHEM_PKA_STRONGEST_BASIC>
-1.185882986085507

> <JCHEM_POLAR_SURFACE_AREA>
92.34

> <JCHEM_REFRACTIVITY>
127.15839999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
medium blue

> <JCHEM_VEBER_RULE>
0

> <NAME>
C.I. Vat Blue 4

> <CAS>
81-77-6

> <SYNONYMS>
6,15-dihydroanthrazine-5,9,14,18-tetrone

$$$$