Mrv1652305271900202D          

  8  7  0  0  0  0            999 V2000
10000.3928 9999.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.5678 9999.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.8529 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.1382 9999.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.852910000.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.1083 9999.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.8217 9999.3865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.108310000.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4800

> <DATABASE_NAME>
t3db

> <SMILES>
OC(=O)\C=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1-

> <INCHI_KEY>
VZCYOOQTPOCHFL-UPHRSURJSA-N

> <FORMULA>
C4H4O4

> <MOLECULAR_WEIGHT>
116.0722

> <EXACT_MASS>
116.010958616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.194281482540934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.040914331333333324

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.912485134930333

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.045732417201613

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
24.607

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
maleic acid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4800

> <NAME>
Maleic acid

> <CAS>
110-16-7

> <SYNONYMS>
(2Z)-2-Butenedioate; (2Z)-2-Butenedioic acid; (2Z)-but-2-enedioate; (2Z)-but-2-enedioic acid; (2Z)-Butene-2-dioate; (2Z)-Butene-2-dioic acid; (Z)-2-Butenedioate; (Z)-2-Butenedioic acid; (z)-butenedioate; (z)-butenedioic acid; 2-Butenedioate; 2-Butenedioic acid; cis-1,2-Ethylenedicarboxylic acid; cis-2-Butenedioate; cis-2-Butenedioic acid; cis-But-2-enedioate; cis-But-2-enedioic acid; Cis-butenedioate; Cis-butenedioic acid; H2male; Kyselina maleinova; MAE; Maleate; Maleinic acid; Malenic acid; Malezid CM; Scotchbond multipurpose etchant; Toxilic acid

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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