Mrv2304 09192317202D          

 50 49  0  0  1  0            999 V2000
   12.5664    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9954    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    5.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1388    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    8.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    9.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   10.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   10.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   10.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822    6.4302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2822    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    4.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    3.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    3.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677    2.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388    2.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967    7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    6.4302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1401    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546    6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124    6.8427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980    5.6052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256    7.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401    8.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112    8.0802    0.0000 O   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
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  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  1  0  0  0  0
 23 25  2  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 40 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18345

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H55N15O7/c1-14(2)20(39-15(3)45)25(50)43-19(13-44)24(49)42-18(9-6-12-38-28(34)35)23(48)41-17(8-5-11-37-27(32)33)22(47)40-16(21(29)46)7-4-10-36-26(30)31/h14,16-20,44H,4-13H2,1-3H3,(H2,29,46)(H,39,45)(H,40,47)(H,41,48)(H,42,49)(H,43,50)(H4,30,31,36)(H4,32,33,37)(H4,34,35,38)/t16-,17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
ZPSIKZCGZCSUNF-HVTWWXFQSA-N

> <FORMULA>
C28H55N15O7

> <MOLECULAR_WEIGHT>
713.846

> <EXACT_MASS>
713.440889171

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.255193169077542

> <JCHEM_AVERAGE_POLARIZABILITY>
72.96455809242924

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-hydroxypropanamido]pentanamido]pentanamido]pentanamide

> <JCHEM_LOGP>
-6.603018371999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
12.433881498032283

> <JCHEM_POLAR_SURFACE_AREA>
394.5199999999999

> <JCHEM_REFRACTIVITY>
211.7696

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-5-carbamimidamido-2-[(2S)-2-[(2S)-2-acetamido-3-methylbutanamido]-3-hydroxypropanamido]pentanamido]pentanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18345

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CN-105

> <SYNONYMS>
Ac-VSRRR- NH2

$$$$