10095865
  -OEChem-10051720583D

 53 55  0     1  0  0  0  0  0999 V2000
    6.2708   -2.1922    2.7882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    2.1171   -1.3413 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.0338    1.3451 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4272    0.0295    1.6670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0972   -2.8617   -2.2585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.1653    0.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    3.3763   -0.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    1.9607   -2.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.9150    1.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744    1.7805   -0.8113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -1.5715   -0.2187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7463    2.1631    0.5617 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9901    3.0448    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1455    2.0616    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090   -0.1589    1.7994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1832    0.9014    1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1792   -0.6274    0.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3500    0.3007    2.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2771   -2.2345    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265   -2.0761   -1.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -2.2644   -1.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2648   -2.1072   -2.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930    0.8486   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.7929   -0.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176   -0.2932   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2785    1.7941   -1.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4500   -1.5374   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -2.3290    0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -1.6339    1.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    2.6344    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    3.6514    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624    3.7256   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561    1.7726   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    2.4774    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967   -0.9462    2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979    1.0121   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0489    1.0779    2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529   -0.5377    3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    0.7076    3.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234   -1.8055    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -3.2606    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5656   -3.0908   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062   -1.4717   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -1.2582   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -2.8633   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -2.5865   -3.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671   -1.0953   -2.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861    0.1079   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8853    1.8278   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    1.5153   -1.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    2.7934   -1.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1357   -1.8874   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643   -3.3562    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 35  1  0  0  0  0
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 23 24  2  0  0  0  0
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 28 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07211

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(=C/S(=O)(=O)N[C@@]1([H])CCN([C@](C)([H])C(=O)N2CCOCC2)C1=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24ClN3O5S2/c1-12(15-3-4-16(19)28-15)11-29(25,26)20-14-5-6-22(18(14)24)13(2)17(23)21-7-9-27-10-8-21/h3-4,11,13-14,20H,5-10H2,1-2H3/b12-11+/t13-,14-/m0/s1

> <INCHI_KEY>
YMJHMJLNQLVUAV-GHYUOPHCSA-N

> <FORMULA>
C18H24ClN3O5S2

> <MOLECULAR_WEIGHT>
461.983

> <EXACT_MASS>
461.08458998

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00887713571355932

> <JCHEM_AVERAGE_POLARIZABILITY>
46.339950555720165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]prop-1-ene-1-sulfonamide

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.6936705413333333

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.87589267253553

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.047854694163151

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1447928869653854

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
109.63619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$