Mrv1909 01282023372D          

 34 34  0  0  0  0            999 V2000
   -1.7404    2.0778    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.9903    2.0778    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.8105    2.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    0.9413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7984    1.3433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5068    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2273    1.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9356    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561    1.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    0.0746    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1022    2.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    2.5703    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0658    0.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3455   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3334   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -1.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0952   -1.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.3063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8156   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1141   -2.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -2.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6853   -2.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6732   -1.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -1.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1020   -1.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9528   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443   -1.4704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2565   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -2.6973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695   -0.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8346   -2.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 25 32  1  0  0  0  0
 26 29  1  0  0  0  0
 27 33  2  0  0  0  0
 23 34  1  0  0  0  0
 30 22  1  1  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  CHG  4   1   1   2   1  10  -1  12  -1
M  END
> <DATABASE_ID>
DBSALT002383

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].NC1=NC(=O)C2=C(NC[C@H](CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O6.2Na/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28;;/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30);;/q;2*+1/p-2/t12-,15+;;/m1../s1

> <INCHI_KEY>
SVJSWELRJWVPQD-KJWOGLQMSA-L

> <FORMULA>
C21H23N5Na2O6

> <MOLECULAR_WEIGHT>
487.424

> <EXACT_MASS>
487.14437204

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9924791006312328

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31573454680751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2S)-2-[(4-{2-[(6R)-2-amino-4-oxo-1H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}phenyl)formamido]pentanedioate

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
-1.0405661540666502

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.791791602727952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0335976932668114

> <JCHEM_PKA_STRONGEST_BASIC>
4.753330632742336

> <JCHEM_POLAR_SURFACE_AREA>
188.87

> <JCHEM_REFRACTIVITY>
143.67240000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002383

> <NAME>
Lometrexol sodium

> <DRUG_DRUGBANK_ID>
DB12769

> <DRUG_NAME>
Lometrexol

> <CAS_NUMBER>
120408-07-3

> <UNII>
US81N1145T

$$$$