984333
  -OEChem-02282214063D

 55 57  0     0  0  0  0  0  0999 V2000
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    2.6690    1.2485    2.0157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0053    2.0654   -0.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8011    0.9546   -0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9042   -0.0342   -2.0195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -3.1467    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365   -2.2112    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1645   -2.5081    0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -4.5007   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -3.4461    2.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463   -1.7452    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105   -1.8851   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -0.5421   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2002   -0.8967    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.0363   -1.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334    2.5213    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9726    2.1889    0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4865    1.6514    1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    2.4253   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7286    1.5784    0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1304    1.3450    1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    2.1187   -0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.2577    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1549    0.5857   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    0.4878    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    0.3229   -1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3309    0.1230    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -0.1252   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112   -3.1500    0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -2.3388   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112   -1.5433    0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -4.9646    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -5.2023    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3034   -4.4010   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -3.9483    2.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -2.5364    2.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7692   -4.1151    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0303   -1.9870    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654   -2.2556   -1.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -0.5267    1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047   -0.7668   -2.5597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    2.5467   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5502    3.6102    0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    2.1103    1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431    1.4716    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4866    2.8657   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7309    0.6740    1.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.3874   -2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320    0.0351    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7473   -0.4131   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
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 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16761

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC1=CC=C(C=C1)C(=O)NC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)

> <INCHI_KEY>
NGQPRVWTFNBUHA-UHFFFAOYSA-N

> <FORMULA>
C23H25N3O3S

> <MOLECULAR_WEIGHT>
423.53

> <EXACT_MASS>
423.161662851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001928410044255265

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25168858043736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-tert-butylbenzenesulfonamido)methyl]-N-(pyridin-3-yl)benzamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.9466944180000008

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.831993860313775

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3958195348539

> <JCHEM_PKA_STRONGEST_BASIC>
4.368407495841411

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
119.76769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

$$$$