Mrv0541 02241217182D          

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M  END
> <DATABASE_ID>
T3D4032

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CO)NC(=O)CC(NC(=O)C(CO)NC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)

> <INCHI_KEY>
PMBVHCCVEPYDSN-UHFFFAOYSA-N

> <FORMULA>
C24H31Cl2N5O7

> <MOLECULAR_WEIGHT>
572.438

> <EXACT_MASS>
571.160053785

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
54.80186852990961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
17,18-dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyl-octadecahydropyrrolo[1,2-d]1,4,7,10,13-pentaazacyclohexadecane-1,4,7,11,14-pentone

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
-1.657546847999999

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.87025541867856

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.847729699526441

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443981388717496

> <JCHEM_POLAR_SURFACE_AREA>
177.17

> <JCHEM_REFRACTIVITY>
134.79279999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloropeptide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4032

> <NAME>
Cyclochlorotine

> <CAS>
12663-46-6

> <SYNONYMS>
Cyclic[3-phenyl-b-alanylseryl-3,4-dichloroprolylaminobutyrylseryl], 9CI

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Food Toxin; Metabolite; Fungal Toxin; Natural Compound

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