Mrv0541 05041409172D          

 44 49  0  0  1  0            999 V2000
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    1.6003    4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552    3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2337    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7933    4.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    3.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4962    2.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0291   -0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4416   -0.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.6665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    3.6175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8386    2.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3311   -2.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436   -1.3646    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9962    2.9519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04285

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(C[C@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(N1N=NC2=CC=CC=C12)C1=NC2=CC=CC=C2S1)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1

> <INCHI_KEY>
GBLDYRVJENYQNH-AGLOJYHOSA-N

> <FORMULA>
C31H25F2N4O3PS

> <MOLECULAR_WEIGHT>
602.591

> <EXACT_MASS>
602.135304298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5959385510682291

> <JCHEM_AVERAGE_POLARIZABILITY>
58.79209572164491

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-1,2,3-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
5.861358421583371

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.132260690869835

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6918076612718158

> <JCHEM_PKA_STRONGEST_BASIC>
1.998800541292282

> <JCHEM_POLAR_SURFACE_AREA>
101.13

> <JCHEM_REFRACTIVITY>
169.77010000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04285

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[(2s,4e)-2-(1,3-Benzothiazol-2-Yl)-2-(1h-1,2,3-Benzotriazol-1-Yl)-5-Phenylpent-4-Enyl]Phenyl}(Difluoro)Methylphosphonic Acid

$$$$