22425
  -OEChem-10051721273D

 53 56  0     0  0  0  0  0  0999 V2000
    4.0037   -2.1540    1.2097 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1146    1.5995   -0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831    1.5453    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413    2.5953   -0.8185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4244   -0.0071    0.1993 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    0.3301   -0.1914 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7419    1.4726   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3818    1.0476   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8766   -1.3215   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7638    0.7645    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421   -1.6820    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2782   -0.6065    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    0.3020   -0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    1.3433    0.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    2.5699    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    2.7825    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -0.9471   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.3480   -0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -2.1178    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7800   -0.7226    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549    1.5658   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7576   -1.0709   -0.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -3.3343    0.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1759   -0.6333    0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -2.2821   -1.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5701   -3.4145   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8477    0.5016    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    1.5257   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4650    1.1420   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0604    2.0209    0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9288   -1.3413   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634   -2.0962    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7125    0.8131    1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4698    1.5387    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5772   -2.6436   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1536   -1.8062    1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2181   -0.8320    0.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4935   -0.6002   -1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613   -0.5939   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1331    0.6212   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614    2.2843    0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978    0.9736    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3024    2.2027    1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    3.5140    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439    3.0996   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    3.5418    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -0.2208   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1622   -4.2391    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538   -1.4469    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8596   -2.3341   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0396   -4.3591   -0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9247    0.5831    0.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    2.4487   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08796

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(OCCOCCN1CCCCC1)N1C2=CC=CC=C2SC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O3S/c25-21(27-16-15-26-14-13-23-11-4-1-5-12-23)24-17-7-2-3-8-18(17)28-19-9-6-10-22-20(19)24/h2-3,6-10H,1,4-5,11-16H2

> <INCHI_KEY>
DTVJXCOMJLLMAK-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O3S

> <MOLECULAR_WEIGHT>
399.507

> <EXACT_MASS>
399.161662371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9892449942173986

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86337209077127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(piperidin-1-yl)ethoxy]ethyl 9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaene-2-carboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.766595732999999

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.963372545950813

> <JCHEM_POLAR_SURFACE_AREA>
54.900000000000006

> <JCHEM_REFRACTIVITY>
111.42540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$