11155874
  -OEChem-09122318303D

 56 58  0     0  0  0  0  0  0999 V2000
   -2.9601   -2.2345   -1.8437 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0323   -3.9108    1.4426 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061    1.1262   -2.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    3.7605    0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.0052   -0.6205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5300    1.9227    1.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8480    1.7905   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    0.8319    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9805   -0.5841    0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8884    1.2694   -1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549    3.1859   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7383   -1.4203    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131   -2.1938   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.4069    1.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -2.9539   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629   -2.1668    2.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376   -2.9402    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407   -3.2139    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -1.8598    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3368   -1.3161   -0.6707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -4.0240   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.7761    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8706   -2.1263   -1.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -3.4801   -1.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268    2.2019    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911    2.6294    0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7799    3.0998   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1081    3.9547    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    4.4250   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    4.8524    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9132    1.2717    0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1052    0.7666   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6817   -1.0817   -0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5048   -0.5405    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3036    0.3010   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7261    1.9717   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8480    3.1195   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1983    3.8782   -0.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557    2.1669    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9502    1.0379    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5086   -0.8070    2.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0048    0.8035   -2.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    4.6262    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6624   -3.5599   -0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886   -2.1427    3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0401   -1.2738    1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274   -5.0812   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821    0.7550    0.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    0.3998    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5446   -1.7082   -2.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549   -4.1108   -2.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833    1.9391    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    2.7787   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    4.2875    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6158    5.1241   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861    5.8843   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 42  1  0  0  0  0
  4 11  1  0  0  0  0
  4 43  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 41  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 25  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(CO)(CO)CCC1=CC=C(SC2=CC=CC(OCC3=CC=CC=C3)=C2)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H26ClNO3S/c25-23-14-22(10-9-19(23)11-12-24(26,16-27)17-28)30-21-8-4-7-20(13-21)29-15-18-5-2-1-3-6-18/h1-10,13-14,27-28H,11-12,15-17,26H2

> <INCHI_KEY>
IINUNQPYJGJCJI-UHFFFAOYSA-N

> <FORMULA>
C24H26ClNO3S

> <MOLECULAR_WEIGHT>
443.99

> <EXACT_MASS>
443.1321926

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0007415634532126

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46078006392622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-2-[2-(4-{[3-(benzyloxy)phenyl]sulfanyl}-2-chlorophenyl)ethyl]propane-1,3-diol

> <JCHEM_LOGP>
4.795171873333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.10976522148538

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.411362483210638

> <JCHEM_PKA_STRONGEST_BASIC>
9.376691103395963

> <JCHEM_POLAR_SURFACE_AREA>
75.71000000000001

> <JCHEM_REFRACTIVITY>
124.59650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
krp-203 free base

> <JCHEM_VEBER_RULE>
0

$$$$