Mrv0541 08291401172D          

 25 28  0  0  0  0            999 V2000
    4.9832    1.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8984    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1659    1.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5933    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2495    2.1461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283    1.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    0.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6256   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317    0.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581   -0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957    0.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    1.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -1.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.7085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446   -1.6434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459   -2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104   -1.7736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2506    0.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6190    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5662    2.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 12  4  2  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15  8  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 17  2  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 22 18  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  1  0  0  0  0
 24  7  1  0  0  0  0
 24 13  1  0  0  0  0
 25  7  1  0  0  0  0
 25 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4113

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC2=C3C4=C(OCO4)C=C(C(O)=O)C3=C(C=C12)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO7/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13/h2-6H,7H2,1H3,(H,19,20)

> <INCHI_KEY>
BBFQZRXNYIEMAW-UHFFFAOYSA-N

> <FORMULA>
C17H11NO7

> <MOLECULAR_WEIGHT>
341.2717

> <EXACT_MASS>
341.053551711

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.27237509052989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.0153286286666665

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324096413497671

> <JCHEM_PKA_STRONGEST_BASIC>
-4.508673132643244

> <JCHEM_POLAR_SURFACE_AREA>
110.81000000000002

> <JCHEM_REFRACTIVITY>
85.76939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
birthwort

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4113

> <NAME>
Aristolochic acid

> <CAS>
313-67-7

> <SYNONYMS>
3,4-Methylenedioxy-8-methoxy-10-nitro-1-phenanthrenecarboxylic acid; 8-Methoxy-6-nitrophenanthol (3,4-D) 1,3-dioxole-5-carboxylic acid; Aristolochate; Aristolochic acid a; Aristolochic acid-i; Aristolochin

> <TYPES>
Organic Compound; Ether; Ester; Plant Toxin; Natural Compound

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