11545694
  -OEChem-10051720553D

 48 49  0     0  0  0  0  0  0999 V2000
   -4.2895   -2.7681    1.6714 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    0.9589   -1.7672 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -0.9566    0.7774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.9766   -2.3718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    1.0678   -2.6057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435   -0.6223   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1779    2.1378   -0.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    1.7426   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    1.3100    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    0.2994   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3305   -2.0310   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211   -0.1893    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1105   -0.5518   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1185    1.7047    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1547   -0.9830   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975    2.0977    0.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    0.5101   -2.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0738   -2.4260    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    1.9948    2.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -1.2823   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    2.4109    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0241   -2.1781    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.3560    2.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4124   -0.1766    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8078   -2.4772   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507   -2.9251    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.8296    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    1.6601   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    1.2630   -0.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286   -0.1030   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4210   -2.6377   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340   -2.2320   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    2.5572   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -0.4292   -2.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7007    0.8975   -2.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4327    1.2201   -2.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980   -1.8504    1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -2.2499    1.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356   -3.4881    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8611    1.9461    2.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1092   -0.9608   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    2.6891    2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    2.5929    3.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9993   -0.4113    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386    0.8931    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0583   -0.3700   -0.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -3.0599   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -3.8583    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 14  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 17  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  2  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 25  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07056

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)C(=O)CC1=CC=CC(NS(=O)(=O)C2=C(C)C(Cl)=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClN3O3S/c1-4-22(5-2)18(23)12-14-8-6-11-17(20-14)21-26(24,25)16-10-7-9-15(19)13(16)3/h6-11H,4-5,12H2,1-3H3,(H,20,21)

> <INCHI_KEY>
JNWQLOFSMUGRNY-UHFFFAOYSA-N

> <FORMULA>
C18H22ClN3O3S

> <MOLECULAR_WEIGHT>
395.904

> <EXACT_MASS>
395.107039982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6116490647382407

> <JCHEM_AVERAGE_POLARIZABILITY>
40.396625865337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[6-(3-chloro-2-methylbenzenesulfonamido)pyridin-2-yl]-N,N-diethylacetamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.3327863106666675

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8027232192667775

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31978912318397057

> <JCHEM_POLAR_SURFACE_AREA>
79.36999999999999

> <JCHEM_REFRACTIVITY>
102.94120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$