895
  Mrv0541 02241213192D          

 30 32  0  0  0  0            999 V2000
    1.7788    3.7526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7788    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    1.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    0.4095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434   -0.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5734   -1.0117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2335   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859   -1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339   -2.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6054   -3.1462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3901   -3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7923   -3.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -4.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4492   -5.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777   -5.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5069   -6.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -5.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9485   -4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    2.4427    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -0.5579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394   -2.7555    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 27  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 27  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  6  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  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 30  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  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
M  END
> <DATABASE_ID>
DB07278

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1

> <INCHI_KEY>
InChIKey=ACEFOQMQINFMRW-DYCFVMESSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.55745631057079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
447.068939916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22ClN3O5S2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.3942759363333336

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
447.957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.875898411126368

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.182839862105272

> <JCHEM_PKA_STRONGEST_BASIC>
-3.144792380666528

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
105.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-2-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]ethenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07278

> <DRUG_GROUPS>
experimental

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

$$$$