Mrv0541 05041402072D          

 28 30  0  0  1  0            999 V2000
    3.6959    0.0165    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
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650   -2.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509   -0.7681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    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
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -3.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -1.3812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5919   -1.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -1.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538   -2.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563   -0.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.7617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7578   -0.9396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4838   -3.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439   -2.7315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106   -1.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -0.8829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8909   -0.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  2  0  0  0  0
 11 10  1  0  0  0  0
 12  5  2  0  0  0  0
 12 11  1  0  0  0  0
 13  6  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 19  7  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 16  2  0  0  0  0
 21  8  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
  9 22  1  6  0  0  0
 23 14  2  0  0  0  0
 24 14  1  0  0  0  0
 25 17  2  0  0  0  0
 26  6  1  0  0  0  0
  9 27  1  6  0  0  0
 15 28  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03914

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C1=CNC2=CC=CC=C12)=C1\N=C(N(CC(O)=O)C1=O)[C@@]([H])(N)[C@@]([H])(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N4O4/c1-9(22)15(18)16-20-13(17(25)21(16)8-14(23)24)6-10-7-19-12-5-3-2-4-11(10)12/h2-7,9,15,19,22H,8,18H2,1H3,(H,23,24)/b13-6-/t9-,15+/m1/s1

> <INCHI_KEY>
COQNVMWLDCUFMG-HNGJRXCUSA-N

> <FORMULA>
C17H18N4O4

> <MOLECULAR_WEIGHT>
342.3492

> <EXACT_MASS>
342.132805084

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.21381619665709883

> <JCHEM_AVERAGE_POLARIZABILITY>
35.34855813387878

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(1H-indol-3-yl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
-2.4289333000505704

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.7123278591828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.544529163126121

> <JCHEM_PKA_STRONGEST_BASIC>
7.563722020604866

> <JCHEM_POLAR_SURFACE_AREA>
132.01000000000002

> <JCHEM_REFRACTIVITY>
90.9918

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03914

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(1-amino-2-hydroxy-propyl)-4-(1H-indol-3-ylmethylene)-5-oxo-4,5-dihydro-imidazol-1-yl]-acetaldehyde

$$$$