2471
  -OEChem-10051719253D

 45 46  0     0  0  0  0  0  0999 V2000
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   -0.0266   -1.5191    0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -2.9156    1.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3337   -1.8196    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    4.1406   -0.6000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1378    3.0338   -0.8521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    0.9498    0.8192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -2.6594   -1.1736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0925    2.0506    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745    1.7008    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    0.8244    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7356   -0.4167    0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0938   -0.5271    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    2.8572    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8238    1.9505    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.8402   -0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8169    0.6014   -0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9529    2.5011    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -1.8884    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360    3.0168   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9104   -1.9020   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2431   -2.2364    0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -2.2754   -1.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3294   -2.6098    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -2.6293   -1.3672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713    2.2921   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8813    2.9389    0.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069    1.4139    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    0.8213   -0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    0.2538    1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971    3.1140   -0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2568    3.7465    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3286    2.9161    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    0.5187   -0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2209    1.6303   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5859    3.3388   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1779    2.2733    1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080   -2.6935   -1.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0379   -3.4441   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.6420   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -2.2220    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -2.2927   -3.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713   -2.8846    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0518   -2.9200   -1.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    4.9282   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
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  8 39  1  0  0  0  0
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  9 26  1  0  0  0  0
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 21 40  1  0  0  0  0
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 23 25  2  0  0  0  0
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 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNC1=C(OC2=CC=CC=C2)C(=CC(=C1)C(O)=O)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

> <INCHI_KEY>
MAEIEVLCKWDQJH-UHFFFAOYSA-N

> <FORMULA>
C17H20N2O5S

> <MOLECULAR_WEIGHT>
364.416

> <EXACT_MASS>
364.10929245

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975694596086587

> <JCHEM_AVERAGE_POLARIZABILITY>
37.20945156013083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
2.423461690439376

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.621964917204771

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.692785244410312

> <JCHEM_PKA_STRONGEST_BASIC>
2.6973733354427023

> <JCHEM_POLAR_SURFACE_AREA>
118.72000000000001

> <JCHEM_REFRACTIVITY>
95.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$