5503
  -OEChem-10051719243D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.9088   -2.0427   -0.1408 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.5986   -1.2080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -2.3221   -1.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5998   -3.0103    0.6891 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8588   -0.1246    0.3545 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -0.7441    0.8273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4443   -1.5898    0.6156 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1509    1.9693   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4446    0.6171   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    2.1778    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676   -0.5295    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354    1.0989    1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.0882    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6549   -0.9357   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8069   -0.5218   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6936    0.3751   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6069   -0.2552    1.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    1.8603    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    1.5755   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158    0.9449    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9714    3.1436    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8184    2.1154    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    2.7601   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7842    0.4396   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    0.6553   -1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    3.1426    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    2.2783   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962   -1.3534   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.2168    1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804    0.9218    1.9737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    1.5091    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -1.8029   -0.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903   -1.6766    1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840   -1.0429    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -1.8660    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.1759   -1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6930   -0.9521    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124    2.2820   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9418    1.1570    1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9059    3.0273    0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3666    3.9167    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2406    3.4866   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00839

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O3S/c1-12-6-8-13(9-7-12)21(19,20)16-14(18)15-17-10-4-2-3-5-11-17/h6-9H,2-5,10-11H2,1H3,(H2,15,16,18)

> <INCHI_KEY>
OUDSBRTVNLOZBN-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O3S

> <MOLECULAR_WEIGHT>
311.4

> <EXACT_MASS>
311.130362243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988263466762326

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82197185462937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(azepan-1-yl)-3-(4-methylbenzenesulfonyl)urea

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.9119900006666664

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.165952319349092

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072017517776506

> <JCHEM_PKA_STRONGEST_BASIC>
1.6132861507929601

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
81.33610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$