Mrv1652303102016472D          

 43 43  0  0  1  0            999 V2000
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   14.3036  -22.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5411  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -19.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -20.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -23.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -18.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788  -20.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -25.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -20.8467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8287  -21.5613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4162  -23.7043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0661  -25.1334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3538  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -20.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -22.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -24.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -25.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -17.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -19.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3036  -21.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -23.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1285  -17.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -16.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538  -18.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1164  -19.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8911  -17.9885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3538  -20.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -21.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -22.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -24.4188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9414  -25.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6537  -20.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5913  -22.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4162  -25.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8287  -25.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0661  -26.5619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
 17  9  1  6  0  0  0
 18 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 20  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 19 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 27  1  1  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 24  1  0  0  0  0
 20 28  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  2  0  0  0  0
 21 35  1  0  0  0  0
 22 40  2  0  0  0  0
 22 36  1  0  0  0  0
 23 41  2  0  0  0  0
 23 37  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  2  0  0  0  0
 25 33  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 34  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095977

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H43N11O6/c27-16(8-4-12-33-25(29)30)21(39)35-17(9-5-13-34-26(31)32)22(40)36-18(10-11-20(28)38)23(41)37-19(24(42)43)14-15-6-2-1-3-7-15/h1-3,6-7,16-19H,4-5,8-14,27H2,(H2,28,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H4,29,30,33)(H4,31,32,34)/t16-,17+,18-,19+/m1/s1

> <INCHI_KEY>
YTMBNLHIDIKJIU-HCXYKTFWSA-N

> <FORMULA>
C26H43N11O6

> <MOLECULAR_WEIGHT>
605.6897

> <EXACT_MASS>
605.339778163

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
62.929955391367756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
-3.30

> <JCHEM_LOGP>
-7.008745820188942

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.370144264252458

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.27238384966135065

> <JCHEM_PKA_STRONGEST_BASIC>
12.734996767370424

> <JCHEM_POLAR_SURFACE_AREA>
318.5

> <JCHEM_REFRACTIVITY>
187.40930000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-(C-hydroxycarbonimidoyl)butanamido]-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095977

> <GENERIC_NAME>
Dynorphin B (6-9)

$$$$