Mrv1652303102016482D          

 41 43  0  0  0  0            999 V2000
 9998.901110000.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.186710000.3524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9997.472210000.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1867 9999.5268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4804 9999.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7660 9999.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4804 9998.2779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.1949 9997.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9073 9998.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6218 9997.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3356 9998.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.0513 9997.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0513 9997.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.7629 9998.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7660 9997.8643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.901110001.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.298510001.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.014210002.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.734010001.6951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.734010000.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.5989 9999.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.449710002.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.163410001.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.449710002.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.583010002.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.085910000.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.418510000.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6734 9999.5767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4984 9999.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.753310000.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.878610000.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.164110000.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.449610000.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4495 9999.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1640 9999.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8786 9999.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.280810000.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.613410000.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8683 9999.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.6933 9999.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.948210000.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 29 30  2  0  0  0  0
 31 32  2  0  0  0  0
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 36 31  1  0  0  0  0
 26 27  2  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  3 30  1  0  0  0  0
 36 21  1  0  0  0  0
 20 33  1  0  0  0  0
 37 41  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 17  1  6  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095985

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H37N9O6/c27-18(3-1-9-31-26(28)29)22(37)33-19(12-16-13-30-14-32-16)24(39)35-10-2-4-21(35)23(38)34-20(25(40)41)11-15-5-7-17(36)8-6-15/h5-8,13-14,18-21,36H,1-4,9-12,27H2,(H,30,32)(H,33,37)(H,34,38)(H,40,41)(H4,28,29,31)/t18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
NKRLKOMBOSWILK-TUFLPTIASA-N

> <FORMULA>
C26H37N9O6

> <MOLECULAR_WEIGHT>
571.639

> <EXACT_MASS>
571.286679947

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.703821692808916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-3.69440158769301

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.510894482076758

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2249800858443476

> <JCHEM_PKA_STRONGEST_BASIC>
11.844867104672534

> <JCHEM_POLAR_SURFACE_AREA>
252.63999999999996

> <JCHEM_REFRACTIVITY>
157.10029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095985

> <GENERIC_NAME>
Kinetensin 4-7

$$$$