6914661
  -OEChem-10051720563D

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    1.0737   -0.4068   -1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6434    1.4048   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.5042    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9196   -1.6121   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1809   -1.7059   -1.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492   -2.6456   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6074    1.4472   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1058   -0.4132    2.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2505    0.7341   -1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0455    0.9685   -0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718   -2.8331   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2402   -3.7728   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -3.8666   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0448    1.2533    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5905   -1.2288    3.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4015    2.2803   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0337   -0.7570   -1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594   -0.0557   -2.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4586   -2.6109    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07127

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(=NO1)C(CC1=CC=CC=C1)(CC1=CC=C(NS(O)(=O)=O)C=C1)C1=NOC(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N5O5S/c1-14-22-19(24-30-14)21(20-23-15(2)31-25-20,12-16-6-4-3-5-7-16)13-17-8-10-18(11-9-17)26-32(27,28)29/h3-11,26H,12-13H2,1-2H3,(H,27,28,29)

> <INCHI_KEY>
SXDBFKLPNPUPRI-UHFFFAOYSA-N

> <FORMULA>
C21H21N5O5S

> <MOLECULAR_WEIGHT>
455.487

> <EXACT_MASS>
455.126339497

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999999987714695

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47904053261898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.1973784081545644

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.55663221414907

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6112314042082296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0194517512673271

> <JCHEM_POLAR_SURFACE_AREA>
144.24

> <JCHEM_REFRACTIVITY>
128.0632

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$