Mrv1652304181917202D          

 32 34  0  0  0  0            999 V2000
 9995.336410000.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1901 9999.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9046 9999.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.762410000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.476010000.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10003.191710000.8291    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.905310000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.621010000.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.336710000.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.050310000.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10005.3367 9999.5916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.191710001.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.905310002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.476010002.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.762410001.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9993.9096 9997.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3356 9999.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6211 9999.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9994.6211 9998.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3356 9997.9395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0501 9998.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0501 9999.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7646 9997.9394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4790 9998.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4791 9999.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7645 9999.5895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10001.048810000.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.334310000.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.619810000.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6198 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3342 9999.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0488 9999.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 22  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 21 23  1  0  0  0  0
 19 16  1  0  0  0  0
 25  2  1  0  0  0  0
  1 17  2  0  0  0  0
 27  4  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00079

> <DATABASE_NAME>
YMDB

> <SMILES>
NC1=NC(=O)C2=C(NCC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=N2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,12,21H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t12-/m0/s1

> <INCHI_KEY>
OZRNSSUDZOLUSN-LBPRGKRZSA-N

> <FORMULA>
C19H21N7O6

> <MOLECULAR_WEIGHT>
443.4133

> <EXACT_MASS>
443.155331439

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.310029663024785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-1.7816132694652138

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.17230491299049

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373110634106839

> <JCHEM_PKA_STRONGEST_BASIC>
2.0926310636850247

> <JCHEM_POLAR_SURFACE_AREA>
207.60000000000002

> <JCHEM_REFRACTIVITY>
120.9914

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00079

> <GENERIC_NAME>
Dihydrofolic acid

> <SYNONYMS>
7,8-Dihydro-L-folic acid; 7,8-dihydrofolate; 7,8-Dihydrofolic acid; 7,8-Dihydropteroylglutamate; dihydrofolate; H2PteGlu; H2PteGlu1; L-N-[p-[[(2-amino-7,8-dihydro-4-hydroxy-6-pteridinyl)methyl]amino]benzoyl]-Glutamic acid; N-(4-(((2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl)amino)benzoyl)-L-Glutamic acid; N-(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid; N-(7,8-dihydropteroyl)-L-glutamic acid; N-[4-[[(2-amino-1,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-Glutamic acid; N-[4-[[(2-amino-3,4,7,8-tetrahydro-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-Glutamic acid

$$$$