5281037
  -OEChem-10051719253D

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    1.0590    1.3459   -0.7322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8670    2.9299    0.8126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7060    2.1610    0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050    2.1427    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    3.5602    0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.3828   -1.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2777    1.6116   -0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3050    3.5349    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -0.9644   -0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    2.5920    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098    0.9255   -1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2303    0.1772   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871    4.9393    0.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.8992   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465   -1.2778   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8936   -3.1476   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0554   -2.5263    0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -3.4611    0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8862    0.5104    0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -0.4612   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553    1.8023    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -4.7631    0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6689    1.9343    1.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1539    0.7382    1.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400    1.6177    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159    1.6154   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1060    0.3021   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    4.1121    1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996    4.1043   -0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    3.0192    1.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7420    2.9730   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0717    0.9881   -2.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6471    5.4694   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767    4.8974    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4948    5.5211    1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -1.6873   -1.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -0.5776   -0.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=NC=C(\C=C(/CC2=CC=CS2)C(O)=O)N1CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4S/c1-2-3-6-21-24-14-19(12-18(23(28)29)13-20-5-4-11-30-20)25(21)15-16-7-9-17(10-8-16)22(26)27/h4-5,7-12,14H,2-3,6,13,15H2,1H3,(H,26,27)(H,28,29)/b18-12+

> <INCHI_KEY>
OROAFUQRIXKEMV-LDADJPATSA-N

> <FORMULA>
C23H24N2O4S

> <MOLECULAR_WEIGHT>
424.513

> <EXACT_MASS>
424.145677956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6809688462656607

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36716599981245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({2-butyl-5-[(1E)-2-carboxy-2-[(thiophen-2-yl)methyl]eth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.752190286981569

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.255287773897317

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.467424123610009

> <JCHEM_PKA_STRONGEST_BASIC>
6.669058014703256

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
117.02430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$