Mrv1652310211602032D          

 32 34  0  0  1  0            999 V2000
   -4.5586   -5.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7381   -5.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -6.3837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3256   -6.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -7.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816   -7.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -8.1488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3323   -8.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6678   -9.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1829  -10.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624  -10.1512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184  -10.9911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3389  -11.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239  -10.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883   -9.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9732   -8.9888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6377   -8.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6745  -11.8310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7179   -4.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -5.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -5.1507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4255   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1400   -5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -5.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -6.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -4.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 15 20  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12757

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CC[C@@H]2CNC3=C(C2)C(=O)NC(N)=N3)SC(=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1

> <INCHI_KEY>
QXOPTIPQEVJERB-JQWIXIFHSA-N

> <FORMULA>
C20H25N5O6S

> <MOLECULAR_WEIGHT>
463.51

> <EXACT_MASS>
463.152554719

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.72169366638673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(5-{2-[(6S)-2-amino-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methylthiophen-2-yl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
1.2270740183333324

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.461430605494356

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7666864166965404

> <JCHEM_PKA_STRONGEST_BASIC>
0.9627493402461859

> <JCHEM_POLAR_SURFACE_AREA>
183.20999999999998

> <JCHEM_REFRACTIVITY>
124.06739999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(5-{2-[(6S)-2-amino-4-oxo-3H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidin-6-yl]ethyl}-4-methylthiophen-2-yl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12757

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pelitrexol

> <SYNONYMS>
Pelitrexol

$$$$