10041551
  -OEChem-10261720123D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.5482    4.4498   -1.4382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.0082    1.9987 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -0.8297   -0.9596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6913   -2.0844    0.8649 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    0.8588   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.5380   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399   -1.3156   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    1.2137    0.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5090   -1.4695   -0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4195   -0.7008    0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -1.2966    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.8832   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156   -1.5825   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916    2.5617    1.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -1.8792   -1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8004   -0.6471    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    3.2207   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    3.5594    0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335   -1.8144   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022   -1.1976    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0547   -2.4001    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2329   -2.4514   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -2.2160    0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4808   -0.5434    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722    1.6361   -1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -0.6661   -0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9039   -2.3135   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    2.8513    2.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.3745   -2.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906   -0.1766    1.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    4.5955    0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -2.2496   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692   -1.1492    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7118   -1.3858    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6120   -2.7806    1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -3.1778   -0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5774   -1.5140    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01795

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C2=C(C([H])=C1[H])C([H])=C(OC([H])([H])C([H])([H])NC([H])([H])[H])C1=C(S2)C([H])=C([H])C(Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClNOS/c1-19-8-9-20-15-10-12-4-2-3-5-16(12)21-17-7-6-13(18)11-14(15)17/h2-7,10-11,19H,8-9H2,1H3

> <INCHI_KEY>
OVVBIIBBRZVPAL-UHFFFAOYSA-N

> <FORMULA>
C17H16ClNOS

> <MOLECULAR_WEIGHT>
317.83

> <EXACT_MASS>
317.064113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
34.82417691273231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-({6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)ethyl](methyl)amine

> <ALOGPS_LOGP>
4.47

> <JCHEM_LOGP>
4.127512250666667

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.71111526091975

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
92.31160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-({6-chloro-2-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-9-yl}oxy)ethyl](methyl)amine

> <JCHEM_VEBER_RULE>
1

$$$$