123606
  -OEChem-10051719253D

 48 50  0     0  0  0  0  0  0999 V2000
    2.4729    0.1518   -0.9855 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432   -0.9587   -1.8793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5146    1.1823   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    0.8806   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381   -2.9373   -0.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.7863   -0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    1.9420    0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041   -0.0091   -0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.5736    1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    0.8282    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.5242    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6763   -1.2264    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -1.1819    0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -0.5151    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -0.7888    0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -2.5342    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -2.5734    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    0.5555    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -3.2559   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -1.8895    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8079    1.4560   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126    3.6311   -1.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3756    3.4070    0.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    2.0547    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    2.8948    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -0.2785   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -0.9208    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6282    0.9070    2.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4541    2.4501    1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898    1.5366    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7103    0.2182    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.2253    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735    0.2696    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.5372    0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675    0.4636    1.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9043    0.9923    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5976   -3.1173   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -4.3063   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9511   -2.0225    0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3359   -3.8718   -0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5371    0.9807   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628    1.5172   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1075    3.1807   -1.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    3.7904   -1.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295    4.6088   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6355    4.4633    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    3.3652    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    2.9605    1.9048 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  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00918

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC1=CNC2=C1C=C(CS(=O)(=O)N1CCCC1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3

> <INCHI_KEY>
WKEMJKQOLOHJLZ-UHFFFAOYSA-N

> <FORMULA>
C17H25N3O2S

> <MOLECULAR_WEIGHT>
335.464

> <EXACT_MASS>
335.166747749

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9971621190955038

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00585179093066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}ethyl)amine

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.5233823820000005

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.136012780155003

> <JCHEM_PKA_STRONGEST_BASIC>
9.545771606171147

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
94.52189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$