Mrv0541 02231215562D          

 52 54  0  0  1  0            999 V2000
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    3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7171    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02067

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N(C=O)[C@H](CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)N[C@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)CN2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17+,18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=ZLOMJLIQXBKNHU-FCGDIQPGSA-N

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
70.48167431500856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_EXACT_MASS>
731.251082315

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H37N9O13

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-5.596293616866638

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
731.6673

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.8413660618476726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3381419321966326

> <JCHEM_PKA_STRONGEST_BASIC>
4.438858478732548

> <JCHEM_POLAR_SURFACE_AREA>
348.3499999999999

> <JCHEM_REFRACTIVITY>
182.83760000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4S)-4-[(4R)-4-{[4-({[(6R)-2-amino-5-formyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]methyl}amino)phenyl]formamido}-4-carboxybutanamido]-4-carboxybutanamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02067

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triglu-5-Formyl-Tetrahydrofolate

$$$$