Mrv1572004161622402D          

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M  END
> <DATABASE_ID>
CHEM002585

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]C(=C([H])C(\C)=C(/[H])C(C)C(CC1=CC=CC=C1)OC)C1N=C(O)C(CCCNC(N)=N)N=C(O)C(C)C(N=C(O)C(CCCNC(N)=N)N=C(O)C(C)N=C(O)C(=C)N(C)C(=O)CCC(N=C(O)C1C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+

> <INCHI_KEY>
JIGDOBKZMULDHS-STFJVFQPSA-N

> <FORMULA>
C49H75N13O12

> <MOLECULAR_WEIGHT>
1038.218

> <EXACT_MASS>
1037.565814907

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
107.58690721757196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <ALOGPS_LOGP>
1.11

> <JCHEM_LOGP>
-0.47317580547007404

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.2669394312306728

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8035754578006

> <JCHEM_PKA_STRONGEST_BASIC>
12.226695769837484

> <JCHEM_POLAR_SURFACE_AREA>
423.48000000000013

> <JCHEM_REFRACTIVITY>
296.4569

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8,15-bis(3-carbamimidamidopropyl)-3,6,9,13,16,20-hexahydroxy-18-[(1E,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-25-oxo-1,4,7,10,14,17,21-heptaazacyclopentacosa-3,6,9,13,16,20-hexaene-11,22-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3609

> <NAME>
Microcystin-RR

> <CAS>
111755-37-4

> <SYNONYMS>
3-arginyl-5-arginine-Cyanoginosin LA; 3-L-arginine-5-L-arginine-Cyanoginosin LA; Cyanoginosin LA 3-L-arginyl-5-L-arginine; Cyanoginosin RR; Cyanoginosin-RR; MCYST-RR; microcystin RR; Microcystin-rr; Microcystin-RR Microcystis aeruginosa

> <TYPES>
Organic Compound; Amine; Ether; Amide; Bacterial Toxin; Microcystin; Natural Compound

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