44344115
  -OEChem-05141913303D

 42 44  0     1  0  0  0  0  0999 V2000
   -1.9119    1.8766   -1.6879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6655   -0.3830    0.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -0.9194   -0.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3365    1.6757    0.1112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836   -1.8056    0.4278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883   -0.2736    0.0792 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9618   -1.0638    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -1.0514   -0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776    1.1952   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -0.9884    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6773   -0.3100    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -0.9805   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    2.1282    0.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -2.3089    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8095    1.0191    0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -2.3097   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323   -0.3021   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -2.9683   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    3.4195    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.0184    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364    1.6777    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3760    3.4243   -1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4905   -1.7700   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5642   -0.7217   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2036   -0.6578    1.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492   -2.0995    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9616   -1.4947   -1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5362   -0.0203   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383    1.9018    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.8480    0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -1.4100    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635    1.5634    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075   -2.8791   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -3.9985   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    4.3003    0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.7063    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    4.2626   -1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3182   -2.2145   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8600   -0.7473   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2770   -2.3524    0.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858   -1.5734   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248    2.5775    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 17  1  0  0  0  0
  3 41  1  0  0  0  0
  4 20  1  0  0  0  0
  4 42  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
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 19 22  2  0  0  0  0
 19 35  1  0  0  0  0
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 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02506

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC[C@H](OC1=CC=CC2=C(O)C(O)=CC=C12)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3S/c1-19-10-9-16(17-6-3-11-23-17)22-15-5-2-4-13-12(15)7-8-14(20)18(13)21/h2-8,11,16,19-21H,9-10H2,1H3/t16-/m0/s1

> <INCHI_KEY>
GGNUKUMOMWBKFX-INIZCTEOSA-N

> <FORMULA>
C18H19NO3S

> <MOLECULAR_WEIGHT>
329.41

> <EXACT_MASS>
329.10856465

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.96590168793147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S)-3-(methylamino)-1-(thiophen-2-yl)propoxy]naphthalene-1,2-diol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
2.648002881826884

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.422604864244086

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.889193365470966

> <JCHEM_PKA_STRONGEST_BASIC>
9.774213586109541

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
91.6957

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxyduloxetine

> <JCHEM_VEBER_RULE>
0

$$$$