Mrv0541 02231217512D          

 55 58  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
DB04697

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NCCCC[C@H](NC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCN1C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@@H]1CC[C@H](CN=C(N)N)CC1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H61N11O6/c39-32(51)28(8-4-5-18-44-37(40)41)46-34(53)29(20-24-11-15-27(50)16-12-24)47-35(54)31-17-19-49(31)36(55)30(21-23-6-2-1-3-7-23)48-33(52)26-13-9-25(10-14-26)22-45-38(42)43/h11-12,15-16,23,25-26,28-31,50H,1-10,13-14,17-22H2,(H2,39,51)(H,46,53)(H,47,54)(H,48,52)(H4,40,41,44)(H4,42,43,45)/t25-,26+,28-,29+,30+,31-/m0/s1

> <INCHI_KEY>
PCCHJIAHIWBHDQ-CNXMXSPQSA-N

> <FORMULA>
C38H61N11O6

> <MOLECULAR_WEIGHT>
767.961

> <EXACT_MASS>
767.480628739

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9967422675066875

> <JCHEM_AVERAGE_POLARIZABILITY>
83.40514039032107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1s,4s)-N-[(2R)-1-[(2S)-2-{[(1R)-1-{[(1S)-1-carbamoyl-5-[(diaminomethylidene)amino]pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}azetidin-1-yl]-3-cyclohexyl-1-oxopropan-2-yl]-4-{[(diaminomethylidene)amino]methyl}cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
-0.8346442206859795

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.226133360921022

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.4965177414659

> <JCHEM_PKA_STRONGEST_BASIC>
11.793107377519917

> <JCHEM_POLAR_SURFACE_AREA>
299.72999999999996

> <JCHEM_REFRACTIVITY>
206.3901

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRANS-4-(GUANIDINOMETHYL)-CYCLOHEXANE-L-YL-D-3-CYCLOHEXYLALANYL-L-AZETIDINE-2-YL-D-TYROSINYL-L-HOMOARGININAMIDE

$$$$