G15
  Mrv0541 02241213392D          

 33 36  0  0  0  0            999 V2000
   -0.6224   -4.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -5.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -5.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -6.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -6.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -6.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -3.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3541   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -3.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.8980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3638   -1.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.6605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    2.2122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    3.6322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -4.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.6329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 32  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 33  1  1  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07804

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=NNC(=N2)C2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
FKCQUVAGEOSYRU-QWRGUYRKSA-N

> <FORMULA>
C17H21ClN6O5S2

> <MOLECULAR_WEIGHT>
488.969

> <EXACT_MASS>
488.070336899

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4037030149359262

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32666544649125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.3588024866666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.468642073705967

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.170679596694405

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5030760294332186

> <JCHEM_POLAR_SURFACE_AREA>
137.59000000000003

> <JCHEM_REFRACTIVITY>
123.4868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07804

> <DRUG_GROUPS>
experimental

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

$$$$