Mrv1909 01282023312D          

 32 34  0  0  0  0            999 V2000
    2.8998    2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1673    0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8877    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5961    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0128    0.1277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    2.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.2324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7022   -1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -0.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -1.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -1.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0249   -2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166   -2.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5840   -1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2924   -0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0128   -1.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -1.4174    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1673   -2.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8877   -2.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803   -0.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7454   -2.6024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 23 30  1  0  0  0  0
 24 27  1  0  0  0  0
 25 31  2  0  0  0  0
 21 32  1  0  0  0  0
 28 20  1  1  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12769

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t12-,15+/m1/s1

> <INCHI_KEY>
ZUQBAQVRAURMCL-DOMZBBRYSA-N

> <FORMULA>
C21H25N5O6

> <MOLECULAR_WEIGHT>
443.4531

> <EXACT_MASS>
443.180483557

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0631012465680303

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15406752752298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(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]pentanedioic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-1.0405661540666502

> <ALOGPS_LOGS>
-3.69

> <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>
183.21000000000004

> <JCHEM_REFRACTIVITY>
121.99820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lometrexol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12769

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lometrexol

> <SYNONYMS>
Lometrexol; Lometrexolum

> <SALTS>
Lometrexol sodium

$$$$