Mrv0541 02231217472D          

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    6.2459   -5.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020   -4.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6064   -4.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1463   -3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5046   -3.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7347   -3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6330   -2.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6595   -5.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295   -4.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8410   -4.9342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4826   -5.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.8942   -5.6751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB04613

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)C1=COC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H49N5O8/c1-8-45-25(38)10-9-23(16-21-11-13-33-28(21)39)34-30(41)24(15-18(2)3)35-31(42)26(19(4)5)37-32(43)27(20(6)7)36-29(40)22-12-14-44-17-22/h9-10,12,14,17-21,23-24,26-27H,8,11,13,15-16H2,1-7H3,(H,33,39)(H,34,41)(H,35,42)(H,36,40)(H,37,43)/b10-9+/t21-,23+,24-,26-,27-/m0/s1

> <INCHI_KEY>
JQGYBVLTABWBOF-VTQXMFKGSA-N

> <FORMULA>
C32H49N5O8

> <MOLECULAR_WEIGHT>
631.7602

> <EXACT_MASS>
631.358113569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5317400561182428e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
67.20959453996123

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (2E,4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(furan-3-yl)formamido]-3-methylbutanamido]-3-methylbutanamido]-4-methylpentanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.050386013666667

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.885451658763802

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.893592090522835

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1928532080873702

> <JCHEM_POLAR_SURFACE_AREA>
184.94

> <JCHEM_REFRACTIVITY>
166.8705

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04613

> <DRUG_GROUPS>
experimental

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

$$$$