Mrv1909 11191915542D          

 48 51  0  0  0  0            999 V2000
   -2.8578   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -5.3625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.9500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2868   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8718    1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 19  2  0  0  0  0
  6 29  1  0  0  0  0
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  7 29  2  0  0  0  0
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  9 12  2  0  0  0  0
 13 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 47  1  0  0  0  0
 18 11  1  6  0  0  0
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 11 48  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 20  1  0  0  0  0
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 18 21  1  0  0  0  0
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 20 24  1  0  0  0  0
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 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 31  2  0  0  0  0
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 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 30 35  2  0  0  0  0
 30 36  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 35 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 41  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  2  0  0  0  0
 45 46  1  0  0  0  0
M  CHG  2   8  -1  12   1
M  END
> <DATABASE_ID>
DB02051

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CC1=CC=CC=C1)C(=O)N([H])[C@@H](CCC1=CC=CC=C1)CCS(=O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O)C(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N3O8S/c38-33(32(24-27-12-6-2-7-13-27)36-34(39)44-25-28-14-8-3-9-15-28)35-29(17-16-26-10-4-1-5-11-26)22-23-46(42,43)45-31-20-18-30(19-21-31)37(40)41/h1-15,18-21,29,32H,16-17,22-25H2,(H,35,38)(H,36,39)/t29-,32-/m0/s1

> <INCHI_KEY>
WABCRPSWXFHXDH-NYDCQLBNSA-N

> <FORMULA>
C34H35N3O8S

> <MOLECULAR_WEIGHT>
645.722

> <EXACT_MASS>
645.214485801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
67.79556906820892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(3S)-1-[(4-nitrophenoxy)sulfonyl]-5-phenylpentan-3-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
6.230583223666666

> <ALOGPS_LOGS>
-6.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.724772786395413

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.095107711844234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5790476967134612

> <JCHEM_POLAR_SURFACE_AREA>
153.94

> <JCHEM_REFRACTIVITY>
171.28609999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(aminomethyl)phenyl]methyl}ethanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02051

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Nitrophenyl (3S)-3-({N-[(benzyloxy)carbonyl]-L-phenylalanyl}amino)-5-phenyl-1-pentanesulfonate

> <SYNONYMS>
3-[N-[Benzyloxycarbonyl]-phenylalaninyl-amino]-5-phenyl-pentane-1-sulfonic acid 4-nitro-phenyl ester

$$$$