Mrv1533004261513052D          

 25 29  0  0  0  0            999 V2000
    1.1387   -4.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -3.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -2.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4632   -3.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -3.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9048   -4.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -4.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071   -4.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786   -3.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8 16  1  0  0  0  0
 11 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014083

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C1NC(=O)C(C2=CNC3=CC=CC=C23)=C1C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O2/c24-19-17(13-9-21-15-7-3-1-5-11(13)15)18(20(25)23-19)14-10-22-16-8-4-2-6-12(14)16/h1-10,21-22H,(H,23,24,25)

> <INCHI_KEY>
DQYBRTASHMYDJG-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O2

> <MOLECULAR_WEIGHT>
327.343

> <EXACT_MASS>
327.100776671

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
34.21234433654743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
2.8977966516666664

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.743599978726571

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.711892064179658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.880869765096237

> <JCHEM_POLAR_SURFACE_AREA>
77.75

> <JCHEM_REFRACTIVITY>
94.42860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis(1H-indol-3-yl)-1H-pyrrole-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fuel gases, C6-8 catalytic reformer

> <CAS>
68476-28-8

> <SYNONYMS>
Gases, petroleum, C6-8 catalytic reformer; Gases, petroleum, C6-8 catalytic reformer recycle; Gases, petroleum, C6-8 catalytic reformer recycle, hydrogen-rich; Residues (petroleum), C6-8 catalytic reformer

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