44631938
  -OEChem-10051722123D

 46 48  0     0  0  0  0  0  0999 V2000
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   -4.9330   -0.9291    1.3530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.0728    0.5009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0057    1.2163    0.4388 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.6816    0.6309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6346    0.9678   -0.3476 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1155   -1.3208    0.2064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600   -0.5557   -1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -0.4753   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.6409   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.1278   -2.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707   -1.1352    0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4983    0.6345   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    0.4604   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4624   -0.3785    0.4008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.1086    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921    0.4996    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7705   -0.0396   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354    2.2070    1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069    1.8800   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -2.0666    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9374    2.1402   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4268   -1.0562   -1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.2417   -1.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8959   -2.0977    0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -2.4532   -0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956   -0.5946   -2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1035    0.9555   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261   -1.9830    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576   -0.4683    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8400    1.4834   -0.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2733    1.0327   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    0.8205    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7957    1.3204   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524    0.8359    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.0732    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    1.2775    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4992    1.6434   -0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7219    2.8496    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    2.8336    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516    1.7188    2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    2.6156   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2302   -3.1167    0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6318    0.8628   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    3.0535   -0.7596 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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M  END
> <DATABASE_ID>
DB11441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNS(=O)(=O)CC1CCC(CC1)N(C)C1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O2S/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19)

> <INCHI_KEY>
HJWLJNBZVZDLAQ-UHFFFAOYSA-N

> <FORMULA>
C15H23N5O2S

> <MOLECULAR_WEIGHT>
337.44

> <EXACT_MASS>
337.157246175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.47867229032737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonamide

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3052184700000007

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.565066703371286

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.252423777002463

> <JCHEM_PKA_STRONGEST_BASIC>
7.161385244271995

> <JCHEM_POLAR_SURFACE_AREA>
90.97999999999999

> <JCHEM_REFRACTIVITY>
90.74409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-1-{4-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexyl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$