Mrv0541 05031423062D          

 29 31  0  0  1  0            999 V2000
    0.1849   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.0164    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0301   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -2.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    1.4586    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -1.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294   -1.8369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -0.6809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024   -1.8414    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3156    0.6336    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.8880   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735   -0.1914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  2  0  0  0  0
 12  2  1  0  0  0  0
 13  5  1  0  0  0  0
 13 12  2  0  0  0  0
 14  6  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  7  1  0  0  0  0
 17 10  1  0  0  0  0
  9 18  1  6  0  0  0
 19 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 17  2  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 14  2  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 18  2  0  0  0  0
 28 18  1  0  0  0  0
  9 29  1  6  0  0  0
M  CHG  2  25  -1  26  -1
M  END
> <DATABASE_ID>
DB02063

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC([O-])=O)(C(O)=O)C1=CC(C2=NC3=C(N2)C=C(C=C3)C(N)=N)=C([O-])C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15BrN4O5/c19-11-4-8(9(18(27)28)6-14(24)25)3-10(15(11)26)17-22-12-2-1-7(16(20)21)5-13(12)23-17/h1-5,9,26H,6H2,(H3,20,21)(H,22,23)(H,24,25)(H,27,28)/p-2/t9-/m1/s1

> <INCHI_KEY>
SJMNJNRKVVVGRB-SECBINFHSA-L

> <FORMULA>
C18H13BrN4O5

> <MOLECULAR_WEIGHT>
445.224

> <EXACT_MASS>
444.006932193

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3308378351409718

> <JCHEM_AVERAGE_POLARIZABILITY>
40.08448368948406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[3-bromo-5-(6-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-oxidophenyl]-3-carboxypropanoate

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
-0.39479254986198253

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.139670106247689

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8730794072235595

> <JCHEM_PKA_STRONGEST_BASIC>
11.529211961768993

> <JCHEM_POLAR_SURFACE_AREA>
179.04

> <JCHEM_REFRACTIVITY>
144.88220000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02063

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CRA_16847

> <SYNONYMS>
2-(3-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-5-BROMO-4-OXIDOPHENYL)SUCCINATE

$$$$