Mrv1652306031609372D          

 26 30  0  0  0  0            999 V2000
   -0.0925    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1901    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9692    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4721    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2667   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1669    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0106    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9343   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6284    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9345   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6016   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
 10  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  8  2  0  0  0  0
 12  3  1  0  0  0  0
 12  9  2  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
 16 13  2  0  0  0  0
 17  8  1  0  0  0  0
 17 14  2  0  0  0  0
 18  9  1  0  0  0  0
 18 15  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 19  2  0  0  0  0
 25 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045723

> <DATABASE_NAME>
chemdb

> <SMILES>
NC1=CC2=C(C=C1)C(=O)OC21C2=C(OC3=C1C=CC(O)=C3)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H13NO5/c21-10-1-4-13-16(7-10)20(26-19(13)24)14-5-2-11(22)8-17(14)25-18-9-12(23)3-6-15(18)20/h1-9,22-23H,21H2

> <INCHI_KEY>
YOAWSYSKQHLFPM-UHFFFAOYSA-N

> <FORMULA>
C20H13NO5

> <MOLECULAR_WEIGHT>
347.326

> <EXACT_MASS>
347.079372523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.502559988821815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-3',6'-dihydroxy-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.051416869333333

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.321629580695863

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.719012432571544

> <JCHEM_PKA_STRONGEST_BASIC>
2.2489234789178822

> <JCHEM_POLAR_SURFACE_AREA>
102.01000000000002

> <JCHEM_REFRACTIVITY>
95.92049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-3',6'-dihydroxyspiro[2-benzofuran-1,9'-xanthene]-3-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Aminofluorescein

> <CAS>
51649-83-3

$$$$