10093016
  -OEChem-02032014263D

 57 58  0     1  0  0  0  0  0999 V2000
   -2.2425    2.7127   -2.3346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5675   -2.6496   -1.6089 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -0.7343    0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    0.6196    1.7188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3173   -1.0855    0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -3.4340    0.4295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1622    1.7359    1.6234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4993    2.1959    0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    1.5348   -0.4469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.3246   -0.2636 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2175   -0.0117    0.5308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2505    1.6302    0.0124 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5011    1.4473   -0.3247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9794   -0.0021   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.3228    0.3223 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7321    1.4124    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -1.0462    0.1239 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1590   -2.1479    0.6807 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2414   -1.0623    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338   -2.0520    0.1166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2069    1.5966    0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752    2.8621   -0.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6436   -2.4681    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    4.1660   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6763   -3.5221   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -2.3451   -1.8030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432    0.1543   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027   -0.1850    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    1.7712    1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    1.8598   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409   -0.2697   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2288   -0.7146   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0457    1.0855   -0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2473    1.5772   -0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4132    1.6871    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2632   -1.2270   -0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -2.0445    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    2.2629    1.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973   -1.0083    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6289   -0.8558   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1038   -2.7276    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    1.4063   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9685    2.9580   -0.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504   -2.6833    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -2.5501   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362    0.0651    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    4.2049   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    4.2894    0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    5.0271   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -0.3679    0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -4.0949    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0652   -3.3563   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274   -4.5198   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5179   -3.5063    0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -1.2727   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -2.8315   -1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306   -2.7578   -2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 46  1  0  0  0  0
  5 17  1  0  0  0  0
  5 50  1  0  0  0  0
  6 18  1  0  0  0  0
  6 51  1  0  0  0  0
  7 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 42  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 28  1  0  0  0  0
 12 22  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC[C@H]1CN[C@@H](C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H31ClN2O5S/c1-4-5-9-6-10(19-7-9)16(24)20-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-3/h8-15,17,19,21-23H,4-7H2,1-3H3,(H,20,24)/t8?,9-,10+,11?,12+,13-,14-,15-,17-/m1/s1

> <INCHI_KEY>
HDBHHHCDEYATPY-KSOBAXNASA-N

> <FORMULA>
C17H31ClN2O5S

> <MOLECULAR_WEIGHT>
410.95

> <EXACT_MASS>
410.164221

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998886444311119

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62020340113111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-4-propylpyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.6546897029999998

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.062103035461833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.407361956506692

> <JCHEM_PKA_STRONGEST_BASIC>
9.955003931022755

> <JCHEM_POLAR_SURFACE_AREA>
111.05000000000001

> <JCHEM_REFRACTIVITY>
100.42259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-N-{2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methanesulfinyloxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$