Mrv1909 12171922012D          

 48 48  0  0  0  0            999 V2000
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    3.2150   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7874    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5020   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7862   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2150    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6440    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  2  0  0  0  0
  2 26  2  0  0  0  0
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 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11996

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H49N9O9/c1-16(2)24(28(46)38-22(29(47)48)14-17-8-10-18(40)11-9-17)39-27(45)21(15-23(41)42)37-26(44)20(7-3-4-12-31)36-25(43)19(32)6-5-13-35-30(33)34/h8-11,16,19-22,24,40H,3-7,12-15,31-32H2,1-2H3,(H,36,43)(H,37,44)(H,38,46)(H,39,45)(H,41,42)(H,47,48)(H4,33,34,35)/t19-,20-,21-,22-,24?/m0/s1

> <INCHI_KEY>
PSWFFKRAVBDQEG-XXTQFKTOSA-N

> <FORMULA>
C30H49N9O9

> <MOLECULAR_WEIGHT>
679.776

> <EXACT_MASS>
679.365324194

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8483132049173115

> <JCHEM_AVERAGE_POLARIZABILITY>
70.84421192503227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-6-amino-2-[(2S)-2-amino-5-[(diaminomethylidene)amino]pentanamido]hexanamido]-3-[(1-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]propanoic acid

> <ALOGPS_LOGP>
-3.29

> <JCHEM_LOGP>
-6.297667126246288

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.861287351123967

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.204466555670147

> <JCHEM_PKA_STRONGEST_BASIC>
11.29031580900097

> <JCHEM_POLAR_SURFACE_AREA>
327.66999999999996

> <JCHEM_REFRACTIVITY>
171.76299999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11996

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Thymopentin

> <SYNONYMS>
Thymopentin; Thymopentine; Thymopentinum; Timopentina

$$$$