701
  Mrv0541 02241213162D          

 31 33  0  0  0  0            999 V2000
    1.3071    3.4319    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    2.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    2.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    0.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958    0.0887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    0.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2283   -0.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -0.5787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -1.3324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2382   -1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -2.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4576   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -2.1331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056   -2.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -3.4669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8618   -3.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -4.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225   -5.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -6.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9786   -6.4399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4202   -5.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    2.1220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108    0.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  6  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 31  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07211

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}PROPENE-1-SULFONAMIDE

$$$$