RSS
  Mrv0541 02241214082D          

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    0.8352   -0.2817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1366    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.2703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1242    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2881    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08493

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(CC(O)=O)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1

> <INCHI_KEY>
AKWKBACKRMYPRV-NQIIRXRSSA-N

> <FORMULA>
C25H35N3O4

> <MOLECULAR_WEIGHT>
441.5631

> <EXACT_MASS>
441.262756623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9973188143595534

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71137895724928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13(18),14,16-tetraen-10-yl]carbamoyl}hexanoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4745734150000005

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.915041908242841

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.42969551542402

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1781836758009003

> <JCHEM_POLAR_SURFACE_AREA>
100.43

> <JCHEM_REFRACTIVITY>
123.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID

$$$$