Mrv1652304032019072D          

 41 43  0  0  0  0            999 V2000
   -0.1866    8.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7259    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5852    7.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6383    8.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997    2.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3273    3.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4609    4.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011    1.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1590    7.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0645    7.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024    3.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4074    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    2.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0921    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7487    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659    7.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762    2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6935    5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    4.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1473    3.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    5.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604    3.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9721    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6212    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314    5.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1613    5.4426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    4.0394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8111    4.9749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706    3.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    4.4152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3984    3.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9445    5.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    4.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708    4.4471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    4.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    5.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 25 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  0  0  0  0
 30 21  1  0  0  0  0
 31 29  2  0  0  0  0
 32 29  1  0  0  0  0
 33 15  1  0  0  0  0
 33 29  1  0  0  0  0
 34 22  1  4  0  0  0
 34 26  2  0  0  0  0
 35 23  1  4  0  0  0
 35 25  2  0  0  0  0
 36 16  1  0  0  0  0
 36 24  1  0  0  0  0
 36 27  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 39 27  2  0  0  0  0
 40 28  2  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062571

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC1=CC=CC=C1)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H39N7O5/c30-21(17-19-9-3-1-4-10-19)25(37)35-23(18-20-11-5-2-6-12-20)27(39)36-16-8-14-24(36)26(38)34-22(28(40)41)13-7-15-33-29(31)32/h1-6,9-12,21-24H,7-8,13-18,30H2,(H,34,38)(H,35,37)(H,40,41)(H4,31,32,33)

> <INCHI_KEY>
ANAFHSULEWIOPZ-UHFFFAOYSA-N

> <FORMULA>
C29H39N7O5

> <MOLECULAR_WEIGHT>
565.675

> <EXACT_MASS>
565.301267384

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
60.553653085710664

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.9998232229987787

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.736337823249998

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.158928894995735

> <JCHEM_PKA_STRONGEST_BASIC>
12.041937254159194

> <JCHEM_POLAR_SURFACE_AREA>
210.70999999999995

> <JCHEM_REFRACTIVITY>
163.78580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1-{2-[(2-amino-1-hydroxy-3-phenylpropylidene)amino]-3-phenylpropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062571

> <GENERIC_NAME>
Phe-Phe-Pro-Arg

$$$$