Mrv1652303102016482D          

 36 37  0  0  1  0            999 V2000
   14.9029  -13.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746  -18.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6768  -12.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746  -16.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -13.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891  -18.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3816  -15.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8296  -15.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325  -19.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -18.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -19.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035  -18.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9691  -14.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469  -18.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5052  -13.1710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7891  -17.2555    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9325  -18.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035  -19.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469  -17.2555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0759  -15.6055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7206  -13.4260    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5035  -16.8430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9325  -16.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -16.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5490  -14.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5035  -16.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075  -12.8740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3615  -16.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2180  -17.2555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1622  -14.7850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891  -19.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325  -16.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6469  -15.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2180  -15.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891  -15.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
 15  3  1  6  0  0  0
 16  4  1  1  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 20  1  0  0  0  0
  9 17  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 30  1  0  0  0  0
 19 14  1  1  0  0  0
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 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 18 31  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 30  1  0  0  0  0
 20 24  1  1  0  0  0
 21 27  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  6  0  0  0
 22 26  1  0  0  0  0
 23 32  2  0  0  0  0
 23 29  1  0  0  0  0
 24 33  2  0  0  0  0
 24 28  1  0  0  0  0
 25 34  2  0  0  0  0
 25 30  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095997

> <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)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H40N4O6/c1-5-15(3)21(27)25(34)30-13-7-8-20(30)24(33)28-19(14-17-9-11-18(31)12-10-17)23(32)29-22(26(35)36)16(4)6-2/h9-12,15-16,19-22,31H,5-8,13-14,27H2,1-4H3,(H,28,33)(H,29,32)(H,35,36)/t15-,16-,19+,20+,21-,22-/m1/s1

> <INCHI_KEY>
SKGLAZSLOGYCCA-PEFXOJROSA-N

> <FORMULA>
C26H40N4O6

> <MOLECULAR_WEIGHT>
504.619

> <EXACT_MASS>
504.294785032

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.81504407426655

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.16360750080088313

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.524432041495007

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.461626895456586

> <JCHEM_PKA_STRONGEST_BASIC>
8.177513322577907

> <JCHEM_POLAR_SURFACE_AREA>
162.05999999999997

> <JCHEM_REFRACTIVITY>
133.87170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095997

> <GENERIC_NAME>
Neuromedin N (1-4)

$$$$