98792
  -OEChem-03261913303D

 53 55  0     1  0  0  0  0  0999 V2000
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    7.6154   -1.2122    0.9191 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1426    1.0478    0.5076 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796   -0.4071    1.5341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861    1.1467    0.0984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8777   -0.1016   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -0.6964   -0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1566   -2.0974   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -0.4544   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   -1.1160    0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7514   -1.3094    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    0.0720   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2959    0.2391   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.8008   -0.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283    1.0941   -0.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4842    1.7085    1.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.1207   -1.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768    0.6384    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    0.4016   -1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    0.9193    0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8921    1.2457   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632   -0.1336    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5408   -2.5185    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0533   -2.8018   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166   -2.3494    0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6185    0.3233   -2.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -1.3822   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8118   -3.0631    0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7008   -1.6112    0.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1095   -1.0364    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750    0.5403    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    0.0707    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -0.1864   -2.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02015

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OZRNSSUDZOLUSN-LBPRGKRZSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)C1=CC=C(NCC2=NC3=C(NC2)NC(=N)N=C3O)C=C1)C(O)=O

> <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>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.37711108028726

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(4-{[(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}phenyl)formamido]pentanedioic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-1.4406278658158485

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.172176004353999

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.373090355732851

> <JCHEM_PKA_STRONGEST_BASIC>
2.0927104940935304

> <JCHEM_POLAR_SURFACE_AREA>
207.59999999999997

> <JCHEM_REFRACTIVITY>
121.19139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$