Mrv1909 11201903242D          

 77 79  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB06763

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NCCC[C@H](N([H])C(=O)CN([H])C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CC=C(O)C=C1)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])[C@@H](CC1=CN=CN1[H])C(=O)N1CCC[C@H]1C(=O)N([H])[C@@H](C)C(O)=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H65N13O10/c1-22(2)33(53-35(58)28(50-32(57)20-45-6)9-7-15-47-42(43)44)38(61)51-29(17-25-11-13-27(56)14-12-25)36(59)54-34(23(3)4)39(62)52-30(18-26-19-46-21-48-26)40(63)55-16-8-10-31(55)37(60)49-24(5)41(64)65/h11-14,19,21-24,28-31,33-34,45,56H,7-10,15-18,20H2,1-6H3,(H,46,48)(H,49,60)(H,50,57)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,64,65)(H4,43,44,47)/t24-,28-,29-,30-,31-,33-,34-/m0/s1

> <INCHI_KEY>
PFGWGEPQIUAZME-NXSMLHPHSA-N

> <FORMULA>
C42H65N13O10

> <MOLECULAR_WEIGHT>
912.063

> <EXACT_MASS>
911.497735345

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
94.21215700135872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-4.689107169086711

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
9.522462382834496

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4140317235537734

> <JCHEM_PKA_STRONGEST_BASIC>
10.838318269678723

> <JCHEM_POLAR_SURFACE_AREA>
357.5499999999999

> <JCHEM_REFRACTIVITY>
234.83469999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z)-N'-cyano-N-(3,3-dimethylbutan-2-yl)-N''-(pyridin-4-yl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06763

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Saralasin

> <SYNONYMS>
Saralasin

> <SALTS>
Saralasin acetate

$$$$