Mrv0541 02231217132D          

 37 39  0  0  1  0            999 V2000
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    3.2704   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -6.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -5.0605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -6.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -7.9184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -7.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -7.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -7.2039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7454   -6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -7.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -8.6329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2684   -9.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6974   -8.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204   -9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329  -10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204  -10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954  -10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829  -10.0618    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 17  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03837

> <DATABASE_NAME>
drugbank

> <SMILES>
C(C)(C)C[C@H](C(=O)N[C@H](CCC1=CC=CC=C1)\C=C\S(=O)(=O)C1=CC=CC=C1)NC(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m1/s1

> <INCHI_KEY>
YUMYYTORLYHUFW-ZUDLOMHPSA-N

> <FORMULA>
C28H37N3O5S

> <MOLECULAR_WEIGHT>
527.675

> <EXACT_MASS>
527.245391999

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2663378633497274e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35991399043617

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1E,3R)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]-4-methyl-2-{[(E)-morpholine-4-carbonyl]amino}pentanamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
3.494098237333332

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.850544642114857

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.941176126016854

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6812666222385269

> <JCHEM_POLAR_SURFACE_AREA>
104.81

> <JCHEM_REFRACTIVITY>
144.30209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03837

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morpholine-4-Carboxylic Acid (1-(3-Benzenesulfonyl-1-Phenethylallylcarbamoyl)-3-Methylbutyl)-Amide

$$$$