Mrv0541 02231217472D          

 39 42  0  0  1  0            999 V2000
    6.5823   -1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4073   -1.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8198   -2.0617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4073   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573   -1.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0573   -2.7761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823   -2.7761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2948   -3.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8823   -4.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1198   -3.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048   -2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3894   -3.0781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3894   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6048   -4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3498   -4.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5429   -5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019   -5.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088   -5.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9638   -4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7707   -4.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3228   -5.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0678   -5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6199   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3649   -7.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5580   -7.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0059   -6.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609   -5.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0568   -2.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8105   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4779   -2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2316   -2.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3179   -3.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6504   -4.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8967   -3.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2948   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0093   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5804   -1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7073   -1.3472    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
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 23 28  1  0  0  0  0
 13 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 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
 30 35  1  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04612

> <DATABASE_NAME>
drugbank

> <SMILES>
CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCC2=CC=CC=C12)OC1=CC=CC=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H42N4O4/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-23(39-22-14-7-6-8-15-22)18-26(35)29(37)33-25-17-11-13-21-12-9-10-16-24(21)25/h6-10,12,14-16,20,23,25-27,32H,11,13,17-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23-,25+,26-,27+/m0/s1

> <INCHI_KEY>
QKPXPZYQPBWDHS-MCJAPYMPSA-N

> <FORMULA>
C31H42N4O4

> <MOLECULAR_WEIGHT>
534.6896

> <EXACT_MASS>
534.320605852

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.97563646257462

> <JCHEM_AVERAGE_POLARIZABILITY>
59.085597799334266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]-4-phenoxy-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
3.6354462149999978

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.637401324657457

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.380399848717435

> <JCHEM_PKA_STRONGEST_BASIC>
8.602628253664891

> <JCHEM_POLAR_SURFACE_AREA>
99.77000000000001

> <JCHEM_REFRACTIVITY>
150.04060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04612

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYLALANYL-3-METHYLVALYL-4-PHENOXY-N-(1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)PROLINAMIDE

$$$$