657004
  -OEChem-10051720113D

 30 31  0     1  0  0  0  0  0999 V2000
    3.2793    1.8595    0.4856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    2.0800   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198    0.5729    1.7964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6703    0.8702    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -0.0309   -0.7002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.9603   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4325   -1.7272   -0.3567 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9989   -0.7346   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148   -2.2232   -0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144   -2.4480    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2004   -1.1346    0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.1570    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -0.7533   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    1.3027    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286    1.3788   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178   -1.0405    0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6667    0.2250    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -2.7257    0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -2.6089   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908   -3.2915    0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1755   -2.6814    1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9586   -1.1644   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -0.9186    1.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8536   -0.1250   -1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -1.6718   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7131   -1.6832    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    2.9760   -0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -1.1420   -1.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445   -1.8948    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.3891    2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CN1C2=C(CCC2)C(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1

> <INCHI_KEY>
VSGUEKZRMJVQOH-LURJTMIESA-N

> <FORMULA>
C10H13N3O4

> <MOLECULAR_WEIGHT>
239.2279

> <EXACT_MASS>
239.090605919

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03297616198428504

> <JCHEM_AVERAGE_POLARIZABILITY>
22.47383516339342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{2,4-dioxo-1H,2H,3H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl}propanoic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.343251458190551

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.297339335948765

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9194953254057905

> <JCHEM_PKA_STRONGEST_BASIC>
8.474158645678132

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
57.54370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$