7CK
  Mrv0541 02241213182D          

 27 32  0  0  0  0            999 V2000
    1.5694    2.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6132    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0542    1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -1.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5063    1.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217    1.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0188   -1.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724   -0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6862   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 27  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07241

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C2C(=C(O)N1)C1=C(NC3=C1C=CC=C3)C1=C2C2=C(N1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,22-25H,(H,26,27)

> <INCHI_KEY>
LTOZELYBRTWMHC-UHFFFAOYSA-N

> <FORMULA>
C21H13N3O3

> <MOLECULAR_WEIGHT>
355.3462

> <EXACT_MASS>
355.095691297

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0245780504475037

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78929946242786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-hydroxy-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11,14,17(22),18,20-decaene-12-carboxylic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.6411961506666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.591916006342167

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5873826076767057

> <JCHEM_PKA_STRONGEST_BASIC>
-8.777057433922387

> <JCHEM_POLAR_SURFACE_AREA>
104.9

> <JCHEM_REFRACTIVITY>
100.46330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-carboxy-5-hydroxy-12,13-dihydro-6H-indolo[2,3-a]pyrrolo[3,4-c]carbazole

$$$$