Compound 119
  CheckMol                        TMF02:r0:m0
MF=C5H6N2O5 MW=174.11
 12 11  0  1  0               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    1.1557   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.4738    2.5657   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.4501    0.9130   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4447    3.7214   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.4209    2.0687   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.9477    5.1314   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240    3.4787   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.9003    1.8260   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    5.3972   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9185    6.2871   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    3.0511   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3 01  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 01  0  1  0  0
  5  7  1  0  0  0  0
  5  8 02  0  1  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  6  8 01  0  1  0  0
M  END

2D Structure

Orotic Acid Monohydrate

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Chemical Name - Orotic Acid Monohydrate
Mol Weight - 156.097
Smiles - OC(C(NC(N1)=O)=CC1=O)=O.O

Property Name	Property Value
Mol Name	Orotic Acid Monohydrate
Molweight	156.097
Monoisotopic Mass	156.017108
Clogp	-1.6484
Clogs	-0.983
H Acceptors	6
H Donors	3
Total Surface Area	107.23
Relative Psa	0.70074
Polar Surface Area	95.5
Druglikeness	-1.5301
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.54545
Molecular Flexibility	0.36579
Molecular Complexity	0.73778
Fragments	2
Non H Atoms	11
Non Ch Atoms	6
Electronegative Atoms	6
Rotatable Bonds	1
Rings Closures	1
Small Rings	1
Sp3 Atoms	1
Amides	2
Acidic Oxygens	1
Smiles	OC(C(NC(N1)=O)=CC1=O)=O.O
InChIKey	InChI=1S/C5H4N2O4.H2O/c8-3-1-2(4(9)10)6-5(11)7-3;/h1H,(H,9,10)(H2,6,7,8,11);1H2
InChI	YXUZGLGRBBHYFZ-UHFFFAOYSA-N

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