Mrv0541 02231220292D          

 42 44  0  0  1  0            999 V2000
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   14.9933  -14.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.4912   -3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0005775

> <DATABASE_NAME>
bmdb

> <SMILES>
CSCC[C@H](NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H36N6O6S/c1-42-12-11-22(33-27(39)20(30)14-18-16-32-21-10-6-5-9-19(18)21)28(40)35-24(15-25(36)37)29(41)34-23(26(31)38)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,32H,11-15,30H2,1H3,(H2,31,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t20-,22-,23-,24-/m0/s1

> <INCHI_KEY>
RGYLYUZOGHTBRF-BIHRQFPBSA-N

> <FORMULA>
C29H36N6O6S

> <MOLECULAR_WEIGHT>
596.698

> <EXACT_MASS>
596.241703604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.16014590595336

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.8388987242496335

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.942413174605838

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6962146778253064

> <JCHEM_PKA_STRONGEST_BASIC>
7.658300195431089

> <JCHEM_POLAR_SURFACE_AREA>
209.5

> <JCHEM_REFRACTIVITY>
157.66029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido]-3-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005775

> <GENERIC_NAME>
Tetragastrin

> <SYNONYMS>
Carbobenzoxy-TRP-met-asp-phe-amide; Gatratet; L-tryptophyl-L-methionyl-L-aspartylphenyl-Alaninamide

$$$$