K2C
  Mrv0541 02241213492D          

 24 29  0  0  0  0            999 V2000
    0.7194    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    2.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8769    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1050    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155    1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    0.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -0.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9126   -1.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5800   -0.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2475    0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0011    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199   -1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 14  2  0  0  0  0
 14  2  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15  3  1  0  0  0  0
 16 17  1  0  0  0  0
 17  5  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08036

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NCC2=C3C(NC4=CC=CC=C34)=C3NC4=C(C=CC=C4)C3=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H13N3O/c24-20-17-12(9-21-20)15-10-5-1-3-7-13(10)22-18(15)19-16(17)11-6-2-4-8-14(11)23-19/h1-8,22-23H,9H2,(H,21,24)

> <INCHI_KEY>
MEXUTNIFSHFQRG-UHFFFAOYSA-N

> <FORMULA>
C20H13N3O

> <MOLECULAR_WEIGHT>
311.3367

> <EXACT_MASS>
311.105862053

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.082727405374018e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
34.4178314255006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1,4(9),5,7,10,15,17,19,21-nonaen-12-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.034069224

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.95012938580228

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.099824783007975

> <JCHEM_PKA_STRONGEST_BASIC>
-1.483293649597918

> <JCHEM_POLAR_SURFACE_AREA>
60.68

> <JCHEM_REFRACTIVITY>
93.41610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08036

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one

$$$$