Mrv0541 05031422432D          

 58 64  0  0  1  0            999 V2000
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   -7.1701   11.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7466    7.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246    6.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9928   11.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121   10.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4516    6.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5146    7.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9925    6.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4575   10.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2769    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3451    2.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794    4.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8430    6.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4055    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5643    8.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    5.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5250    7.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0794    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0862    7.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3649    3.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4041    5.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0505    6.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.2063    8.2137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8670    7.5686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3813    8.2137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3649    3.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6504    1.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1135    3.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5371    6.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    1.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6083    3.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6504    2.6939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3567    4.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7938    6.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7207    7.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626    7.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0234    8.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0794    2.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7221    4.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1821    6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3328    3.7274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5549    9.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  2  2  0  0  0  0
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 36 58  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02702

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CC2=CC=CC=C2)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)C(=O)N(CC2=CC(=CC=C2)C(=O)NC2=NC=CS2)[C@]([H])(CC2=CC=CC=C2)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C41H38N6O5S2/c48-35-33(23-27-9-3-1-4-10-27)46(25-29-13-7-15-31(21-29)37(50)44-39-42-17-19-53-39)41(52)47(34(36(35)49)24-28-11-5-2-6-12-28)26-30-14-8-16-32(22-30)38(51)45-40-43-18-20-54-40/h1-22,33-36,48-49H,23-26H2,(H,42,44,50)(H,43,45,51)/t33-,34-,35+,36+/m1/s1

> <INCHI_KEY>
JDALSSGOBMTZEP-NWJWHWDBSA-N

> <FORMULA>
C41H38N6O5S2

> <MOLECULAR_WEIGHT>
758.908

> <EXACT_MASS>
758.234509736

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.503516314201415e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
77.84809101163755

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-2-oxo-3-({3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}methyl)-1,3-diazepan-1-yl]methyl}-N-(1,3-thiazol-2-yl)benzamide

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
6.563279775

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.952497279595566

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.361833317351358

> <JCHEM_PKA_STRONGEST_BASIC>
0.2018279179002482

> <JCHEM_POLAR_SURFACE_AREA>
147.99

> <JCHEM_REFRACTIVITY>
210.41660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02702

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
XV638

$$$$