12598931
  -OEChem-02112006173D

 40 42  0     1  0  0  0  0  0999 V2000
    5.1110    2.1053   -1.1292 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0932   -0.7504    0.3896 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125   -1.2252    1.3272 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7830   -2.1663    0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -0.3064   -0.5111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3820   -0.6639   -0.1479 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1543   -0.1351   -0.4371 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -0.1187    1.9467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.7009   -1.0146 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4873   -1.6618   -0.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6682   -0.2947   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4219    0.2355    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611   -3.0643   -0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449    0.4011    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    1.4934    0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7616    1.6683    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167    2.2107    0.9461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.4712    0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    0.1599   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.4931    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.0991   -0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    1.3778   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.3308   -0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    1.9700   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -1.4551   -2.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8153   -2.4176   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0309   -1.7883   -1.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305   -3.8455   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -3.0818   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029   -3.3188    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    0.4385   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8064   -0.0218   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822    1.9225    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6677    2.2402    0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    3.1981    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -1.4502    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    1.9178   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    2.9331   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577   -0.7435    2.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869    0.5278    2.0541 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
  2 21  1  0  0  0  0
  3 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 31  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07467

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H]1CC2=C(C=CC=C2)N1NC(=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)/t10-/m0/s1

> <INCHI_KEY>
NDDAHWYSQHTHNT-JTQLQIEISA-N

> <FORMULA>
C16H16ClN3O3S

> <MOLECULAR_WEIGHT>
365.835

> <EXACT_MASS>
365.06008979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013837626518049638

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94782294823027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[(2S)-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>
13.370952383251762

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852896392953124

> <JCHEM_PKA_STRONGEST_BASIC>
0.09714572471439903

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
103.31339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

$$$$