2CC
  Mrv0541 02241213062D          

 31 35  0  0  0  0            999 V2000
   -2.9963    1.8308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    1.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424    1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251    0.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0402   -0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -0.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555   -2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092   -1.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.9264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -1.8759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -0.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189   -1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -0.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    0.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    1.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    2.5610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  2  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 17 21  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06955

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(C2=CNC3=C(Cl)C=CC=C23)C(=C(N1)C(O)=O)C1=CNC2=C(Cl)C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H13Cl2N3O4/c23-13-5-1-3-9-11(7-25-17(9)13)15-16(20(22(30)31)27-19(15)21(28)29)12-8-26-18-10(12)4-2-6-14(18)24/h1-8,25-27H,(H,28,29)(H,30,31)

> <INCHI_KEY>
OAMCCJASDLMTOO-UHFFFAOYSA-N

> <FORMULA>
C22H13Cl2N3O4

> <MOLECULAR_WEIGHT>
454.262

> <EXACT_MASS>
453.028311333

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990407109775725

> <JCHEM_AVERAGE_POLARIZABILITY>
43.126123259339444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.908362054666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.90205191256352

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.209386901221793

> <JCHEM_POLAR_SURFACE_AREA>
121.97

> <JCHEM_REFRACTIVITY>
117.13919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06955

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-bis(7-chloro-1H-indol-3-yl)-1H-pyrrole-2,5-dicarboxylic acid

$$$$