3702
  -OEChem-10051719233D

 40 42  0     1  0  0  0  0  0999 V2000
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    3.7693    1.8229    0.6627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -2.2165   -1.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    2.4401    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836    1.6535    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -0.7668    0.1711 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8943   -0.6089    0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    2.6466   -0.8230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.4353    1.2699 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4318   -0.9560    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    0.2985    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.3568   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -2.9474    1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2416    1.2854    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657    1.4262   -0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    2.3642   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    2.4344   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0840   -1.3803   -0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.1677   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8382    0.0581   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.2567    0.1063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -2.2040   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0986   -0.7750   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097   -2.0054   -0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5328   -1.1124    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4174   -3.4458    1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2622    3.3870   -1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8935    2.8476   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
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  3 18  2  0  0  0  0
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 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)

> <INCHI_KEY>
NDDAHWYSQHTHNT-UHFFFAOYSA-N

> <FORMULA>
C16H16ClN3O3S

> <MOLECULAR_WEIGHT>
365.835

> <EXACT_MASS>
365.06008979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013860397781182652

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33519124752692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-(2-methyl-2,3-dihydro-1H-indol-1-yl)-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6395443223333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.920148089013601

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852541101945892

> <JCHEM_PKA_STRONGEST_BASIC>
0.09714572471287657

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
103.3134

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$