Mrv0541 02231220292D          

 35 35  0  0  1  0            999 V2000
   16.7233   -8.7446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8142   -9.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708  -10.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3912   -6.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3581   -6.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9167   -7.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0998   -8.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1649   -7.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6708   -8.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3474   -7.3434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8619   -9.7644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6720   -3.2664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4203  -11.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8182  -10.8263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672   -7.6827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5123   -6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6873   -6.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4323   -7.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5519   -7.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0998   -8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852   -9.4052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9496   -7.6405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1211   -8.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3852  -10.2302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5626   -7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9057   -8.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9605   -6.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0998  -10.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7889   -5.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4019   -5.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0772   -9.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2305   -4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7451   -7.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8436   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0334  -10.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
 24  3  1  1  0  0  0
  4 25  2  0  0  0  0
  5 33  1  0  0  0  0
  6 33  2  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
 22  8  1  6  0  0  0
 21  9  1  6  0  0  0
 10 25  1  0  0  0  0
 27 10  1  1  0  0  0
 11 31  1  0  0  0  0
 11 35  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005776

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H40N8O6/c1-12(30)16(23)19(33)29-11-5-8-15(29)18(32)27-13(7-4-10-26-21(24)25)17(31)28-14(20(34)35)6-2-3-9-22/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1

> <INCHI_KEY>
OTAMFXXAGYBAQL-YXMSTPNBSA-N

> <FORMULA>
C21H40N8O6

> <MOLECULAR_WEIGHT>
500.5923

> <EXACT_MASS>
500.307081052

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.55285409706321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]hexanoic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-5.359212361056062

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.605120590476158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4831529283718465

> <JCHEM_PKA_STRONGEST_BASIC>
11.811957004800648

> <JCHEM_POLAR_SURFACE_AREA>
249.98000000000002

> <JCHEM_REFRACTIVITY>
136.77909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
threonyl-prolyl-arginyl-lysine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005776

> <GENERIC_NAME>
Kentsin

> <SYNONYMS>
Contraceptive polypeptide; Contraceptive tetrapeptide; H-THR-pro-arg-LYS-oh; N(2)-(N(2)-(1-L-Threonyl-L-prolyl)-L-arginyl)-L-lysine; THR-pro-arg-LYS; Threonyl-prolyl-arginyl-lysine

$$$$