25210476
  -OEChem-10051720573D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.1043   -0.2904    0.6179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6877   -1.3276    0.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3181    0.6680    1.0400 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0686    0.2095    0.5898 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7544    1.9674    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    0.7299    0.4479 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.6268    0.7897    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.7430   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    0.1969   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4641   -0.3770   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4930   -0.3948   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    1.4428   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    1.1264   -1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.4469    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.7555   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -0.1076    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -2.3101   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0033   -1.4862    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9119   -0.2715    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    0.8467    1.4262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923    1.7241   -0.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5176   -0.4358   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.3361    0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2020    2.1480   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.5631   -2.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3969    1.5200    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102   -2.4174   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -3.3833   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775   -1.9534    0.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6023   -1.2392    0.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 19  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB07139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC1=CC=C(S1)C1=CC(=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO4S/c15-13(16)7-5-11-4-6-12(19-11)9-2-1-3-10(8-9)14(17)18/h1-4,6,8H,5,7H2,(H,15,16)

> <INCHI_KEY>
IHKCOKRMJRDWAL-UHFFFAOYSA-N

> <FORMULA>
C13H11NO4S

> <MOLECULAR_WEIGHT>
277.296

> <EXACT_MASS>
277.040878535

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9976551639452265

> <JCHEM_AVERAGE_POLARIZABILITY>
27.667528505576826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-(3-nitrophenyl)thiophen-2-yl]propanoic acid

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.552359781333333

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.371132028460431

> <JCHEM_POLAR_SURFACE_AREA>
80.44

> <JCHEM_REFRACTIVITY>
70.25130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$