Mrv0541 02231217472D          

 49 51  0  0  1  0            999 V2000
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   10.1516  -11.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5100  -12.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8464  -10.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04595

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)C1=NOC(C)=C1)C(=O)N[C@H](\C=C\C(=O)OCC1=CC=CC=C1)C[C@@H]1CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1

> <INCHI_KEY>
IDBWWEGDLCFCTD-VNEMRZQUSA-N

> <FORMULA>
C35H48N6O8

> <MOLECULAR_WEIGHT>
680.791

> <EXACT_MASS>
680.353362542

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6853951829455404e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
72.40522523438898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl (2E,4S)-4-[(2S)-4-methyl-2-[(2S)-3-methyl-2-[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.340267483

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43184943442317

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.710732863711488

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2224238302108306

> <JCHEM_POLAR_SURFACE_AREA>
197.82999999999998

> <JCHEM_REFRACTIVITY>
181.4452

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04595

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5-METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}-BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3-YLMETHYL)-NON-2-ENOIC ACID BENZYL ESTER

$$$$