462
  Mrv0541 02241213112D          

 29 31  0  0  0  0            999 V2000
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   -1.6772    3.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057    2.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211    2.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    1.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2351    1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745   -1.9001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -0.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5766    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   -3.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -3.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0741   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -3.3425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 18  2  0  0  0  0
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 22 20  1  0  0  0  0
 23 14  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
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 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07089

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCOC1=CC=C(C=C1)C1=CSC(=C1CC(=O)NC(N)=N)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H22ClN3O2S/c1-2-11-28-15-9-7-14(8-10-15)18-13-29-21(16-5-3-4-6-19(16)23)17(18)12-20(27)26-22(24)25/h3-10,13H,2,11-12H2,1H3,(H4,24,25,26,27)

> <INCHI_KEY>
VZSMTBLDWPKVRW-UHFFFAOYSA-N

> <FORMULA>
C22H22ClN3O2S

> <MOLECULAR_WEIGHT>
427.947

> <EXACT_MASS>
427.11212536

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9802790785491776

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66555833323498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)thiophen-3-yl]acetamide

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.926244967666666

> <ALOGPS_LOGS>
-5.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.587901215989707

> <JCHEM_PKA_STRONGEST_BASIC>
8.69700325202543

> <JCHEM_POLAR_SURFACE_AREA>
88.2

> <JCHEM_REFRACTIVITY>
127.7274

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07089

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[amino(imino)methyl]-2-[2-(2-chlorophenyl)-4-(4-propoxyphenyl)-3-thienyl]acetamide

$$$$