Mrv1652303102016482D          

 44 45  0  0  1  0            999 V2000
   13.4621  -14.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -23.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8482  -13.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -18.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9101  -14.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9406  -15.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7691  -16.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1861  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0111  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2261  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -21.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8235  -22.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032  -14.4894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0611  -18.9557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7736  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4236  -19.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -18.9557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8235  -21.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9486  -16.8123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5511  -15.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4736  -19.6702    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7111  -18.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5361  -17.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0611  -20.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8060  -15.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9985  -21.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7441  -14.9309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9486  -18.2412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2361  -20.3847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -19.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130  -16.0586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2486  -19.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986  -18.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -17.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4736  -21.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540  -16.5001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -20.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860  -21.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
 19  5  1  6  0  0  0
 20  6  1  1  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  1  0  0  0  0
 11 21  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  2  0  0  0  0
 14 22  1  0  0  0  0
 15 37  1  0  0  0  0
 24 16  1  1  0  0  0
 16 18  1  0  0  0  0
 23 17  1  1  0  0  0
 17 21  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 22 38  1  0  0  0  0
 23 34  1  0  0  0  0
 23 28  1  0  0  0  0
 24 35  1  0  0  0  0
 24 32  1  0  0  0  0
 25 37  1  0  0  0  0
 25 29  1  1  0  0  0
 26 33  1  6  0  0  0
 26 31  1  0  0  0  0
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 27 30  1  0  0  0  0
 28 39  2  0  0  0  0
 28 36  1  0  0  0  0
 29 40  2  0  0  0  0
 29 34  1  0  0  0  0
 30 41  2  0  0  0  0
 30 35  1  0  0  0  0
 31 42  2  0  0  0  0
 31 37  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095998

> <DATABASE_NAME>
bmdb

> <SMILES>
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H51N5O7/c1-7-19(5)26(33)31(42)37-15-9-10-25(37)29(40)34-23(17-21-11-13-22(38)14-12-21)28(39)36-27(20(6)8-2)30(41)35-24(32(43)44)16-18(3)4/h11-14,18-20,23-27,38H,7-10,15-17,33H2,1-6H3,(H,34,40)(H,35,41)(H,36,39)(H,43,44)/t19-,20-,23+,24+,25+,26-,27-/m1/s1

> <INCHI_KEY>
NSLIVCMCAULZET-WFJLUAAKSA-N

> <FORMULA>
C32H51N5O7

> <MOLECULAR_WEIGHT>
617.7766

> <EXACT_MASS>
617.378849011

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
66.5532432565212

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.5545012354109198

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.523758818892826

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8129407988176123

> <JCHEM_PKA_STRONGEST_BASIC>
8.177482748176153

> <JCHEM_POLAR_SURFACE_AREA>
191.15999999999997

> <JCHEM_REFRACTIVITY>
164.84270000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R,3R)-2-[(2S)-2-{[(2S)-1-[(2R,3R)-2-amino-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095998

> <GENERIC_NAME>
Neuromedin N

$$$$