Mrv0541 08201312572D          

 34 36  0  0  1  0            999 V2000
   11.3948    0.1634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    2.6670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044    2.6957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519    1.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    2.6869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    1.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2379    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668    2.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4044    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1519    2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
  7 34  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 20  1  0  0  0  0
 12 23  2  0  0  0  0
 26 13  1  1  0  0  0
 13 31  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11596

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-STQMWFEESA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9942498142124927

> <JCHEM_AVERAGE_POLARIZABILITY>
44.58468533363441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.7550977381380006

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.866920226655101

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2108130737939438

> <JCHEM_PKA_STRONGEST_BASIC>
4.6572664399214485

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.462

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11596

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Levoleucovorin

> <SYNONYMS>
(6S)-5-Formyl-5,6,7,8-tetrahydrofolic acid; (6S)-5-formyltetrahydrofolic acid; (6S)-Folinic acid; (6S)-Leucovorin; (S)-Leucovorin; ácido levofolínico; Citrovorum factor; L-Folinic acid; Levofolene; Levofolinic acid; N-[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid

> <PRODUCTS>
Biopar delta-FORTE; Fusilev; Khapzory; Levoleucovorin; Levoleucovorin Calcium

> <SALTS>
Levoleucovorin calcium; Levoleucovorin calcium pentahydrate; Levoleucovorin disodium

$$$$