449243
  -OEChem-10051721203D

 40 40  0     0  0  0  0  0  0999 V2000
   -2.0156    2.6869   -0.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -2.3558   -0.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0178   -1.3275    1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452   -0.2899   -2.0999 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8358   -1.2109   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111   -3.2837    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    1.8484    1.3040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949   -1.4960   -0.8925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817   -0.4327   -0.8814 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.0892    0.6554   -0.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918    1.1493    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1192   -0.1890   -1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294    1.9777    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1227    2.5571    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0079    1.7699    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6712   -1.4656   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185    1.9112   -0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7488    0.8984    1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3697    1.1812   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.1683    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    0.3097   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5968   -2.6043   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561   -2.4579    1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    1.5147   -1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9896    0.0699   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    1.7806    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937    0.2927    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597    0.4110   -2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -0.4991   -2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0694    2.7610    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153    3.5298    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278    1.2323    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    2.5888   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5143    0.7775    2.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -0.6988   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.3171   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -0.5021    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024   -2.6406   -0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -3.5307   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9102   -1.2529    2.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 40  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 23  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 32  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 35  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB08410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCFVFUIGNWHAJJ-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(=O)CNC(=O)CCCC(=O)NCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

> <INCHI_KEY>
UCFVFUIGNWHAJJ-UHFFFAOYSA-N

> <FORMULA>
C14H17N3O6

> <MOLECULAR_WEIGHT>
323.3013

> <EXACT_MASS>
323.111735291

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999550424573213

> <JCHEM_AVERAGE_POLARIZABILITY>
31.525623862664958

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.02199321666666642

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.677641409476173

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.653022529339814

> <JCHEM_PKA_STRONGEST_BASIC>
-1.433556011582314

> <JCHEM_POLAR_SURFACE_AREA>
138.64

> <JCHEM_REFRACTIVITY>
78.59349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$