11963499
  -OEChem-10051721043D

 54 55  0     0  0  0  0  0  0999 V2000
    3.7120    0.2998    0.5403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275    0.2182   -0.1443 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9636   -0.2310    1.8700 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8137    0.4577   -0.3943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    2.4514    1.2728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    1.7891    0.6843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7032   -3.2116   -0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9956    2.9610   -0.9351 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    3.6573   -0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    2.7846   -0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -0.7116   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398   -1.1471    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    2.8471   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4170   -1.9602   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475   -2.3961    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8028    3.7187   -0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.0727   -1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -0.7937    1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -2.3140   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485   -1.8723   -2.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9988   -2.0353    1.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0914   -1.2355    2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -4.6525   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7977   -2.6093   -1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602    2.3818    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9823    1.6656   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8589    1.0108    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8358    4.4200   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343    4.1861    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0898    2.2903   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590    3.4108   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    2.0750    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347    2.3183   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    2.1526    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7279    4.4779   -1.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    4.2374    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443   -0.7485   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7043   -0.1458    2.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -2.9338   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436   -2.1517   -3.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015   -2.3700    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.9479    3.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2828    2.8430   -1.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455   -4.9914   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -4.9980    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -5.1466   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663   -2.2565   -0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4565   -1.7555   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8393   -0.2356    1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07526

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(=O)(=O)NCCCCNC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)

> <INCHI_KEY>
XPCVYJATJSZGJU-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O3S2

> <MOLECULAR_WEIGHT>
409.566

> <EXACT_MASS>
409.149383125

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015098416547677635

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47934282279864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}-3-sulfanylpropanamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.170792557333332

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.33132650092863

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.70459079386794

> <JCHEM_PKA_STRONGEST_BASIC>
4.6286761356969395

> <JCHEM_POLAR_SURFACE_AREA>
78.50999999999999

> <JCHEM_REFRACTIVITY>
113.32519999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$