Mrv1652303102016482D          

 52 55  0  0  0  0            999 V2000
 9992.3113 9995.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5962 9994.6698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9990.8809 9995.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5962 9993.8439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8893 9993.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1739 9993.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8893 9992.5915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9991.6044 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3175 9992.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.0329 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7481 9992.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4633 9992.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4633 9991.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1753 9992.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1739 9992.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9992.3113 9995.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.7112 9995.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.4263 9996.4145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1424 9995.9996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.1424 9995.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8568 9996.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5713 9995.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2877 9996.4145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0021 9995.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2877 9997.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0021 9997.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5713 9997.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8568 9997.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9959 9996.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9989.4933 9995.1632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.8262 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.0811 9993.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9059 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1609 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6927 9995.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9993.0253 9994.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9993.2802 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.1051 9993.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3599 9994.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1482 9997.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4339 9997.6517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7194 9997.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7194 9996.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.4338 9996.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1482 9996.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2870 9994.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5727 9995.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8581 9994.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8581 9993.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5726 9993.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2870 9993.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0014 9993.5239    0.0000 O   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
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 33 34  2  0  0  0  0
 35 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 34  1  0  0  0  0
 35 17  1  6  0  0  0
  1 36  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 20 48  1  0  0  0  0
 24 43  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095986

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

> <INCHI_IDENTIFIER>
InChI=1S/C35H46N10O7/c36-25(8-4-14-40-35(37)38)30(47)43-27(18-23-19-39-20-41-23)33(50)45-15-5-9-29(45)32(49)42-26(16-22-10-12-24(46)13-11-22)31(48)44-28(34(51)52)17-21-6-2-1-3-7-21/h1-3,6-7,10-13,19-20,25-29,46H,4-5,8-9,14-18,36H2,(H,39,41)(H,42,49)(H,43,47)(H,44,48)(H,51,52)(H4,37,38,40)/t25-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
CCANVONJZOLPKG-ZIUUJSQJSA-N

> <FORMULA>
C35H46N10O7

> <MOLECULAR_WEIGHT>
718.816

> <EXACT_MASS>
718.355093861

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.21637933436256

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.31

> <JCHEM_LOGP>
-2.574752001450132

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.510098981181374

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.322796812563832

> <JCHEM_PKA_STRONGEST_BASIC>
11.856357386019733

> <JCHEM_POLAR_SURFACE_AREA>
281.74

> <JCHEM_REFRACTIVITY>
199.01669999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095986

> <GENERIC_NAME>
Kinetensin 4-8

$$$$