Mrv1652305271900022D          

 32 34  0  0  0  0            999 V2000
   16.5035   -5.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -4.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9929   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5035   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2493   -6.0649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -7.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2493   -4.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091   -6.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -8.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771   -7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152   -6.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -5.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1830   -8.1449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0915   -8.5516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834   -5.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362   -5.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7366   -6.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4940   -4.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2705   -4.3104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -6.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9152   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6123   -7.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7155   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -6.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0799   -6.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743   -8.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3327   -6.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6006   -5.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  1  1  0  0  0  0
  6  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  3  1  0  0  0  0
  4  3  2  0  0  0  0
  9  4  1  0  0  0  0
 20  5  1  0  0  0  0
 22  6  1  0  0  0  0
 14  7  2  0  0  0  0
 13  8  1  0  0  0  0
 10  8  1  0  0  0  0
 16  8  2  0  0  0  0
 21  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 17 11  2  0  0  0  0
 29 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 21 14  1  0  0  0  0
 28 15  1  0  0  0  0
 19 15  2  0  0  0  0
 30 15  1  0  0  0  0
 26 18  1  0  0  0  0
 27 18  1  0  0  0  0
 28 23  1  0  0  0  0
 32 24  1  0  0  0  0
 31 25  2  0  0  0  0
 31 27  1  0  0  0  0
 32 27  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB022702

> <DATABASE_NAME>
foodb

> <SMILES>
NC1=NC2=C(N=C(CNC3=CC=C(C=C3)C(=O)NC(CCC(O)=O)C(O)=O)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)

> <INCHI_KEY>
TVZGACDUOSZQKY-UHFFFAOYSA-N

> <FORMULA>
C19H20N8O5

> <MOLECULAR_WEIGHT>
440.4127

> <EXACT_MASS>
440.15566579

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
44.131840495799835

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-0.950827550097597

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.175117783396257

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.383144039359026

> <JCHEM_PKA_STRONGEST_BASIC>
2.2499676636976282

> <JCHEM_POLAR_SURFACE_AREA>
219.32999999999998

> <JCHEM_REFRACTIVITY>
114.976

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminopterin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022702

> <GENERIC_NAME>
Aminopterin

$$$$