Mrv1652306131722042D          

 45 49  0  0  0  0            999 V2000
    4.7943    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5396    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7327    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1805    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7674   -1.5102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913    1.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5118    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475    2.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    2.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    2.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    1.9197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0502    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5350    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787   -0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    0.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297    1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9265    0.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -1.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776   -1.1807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1134   -1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2696   -2.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4186   -1.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   -0.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0828   -0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676    0.0685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974   -1.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6986    3.5988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680    2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0038    3.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5191    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549    4.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3701    5.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    4.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8243    3.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1601    3.8568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1603    4.6818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    3.9428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 14 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11184

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(O)=C(CN(CC(O)=O)CC(O)=O)C=C3C22OC(=O)C3=CC=CC=C23)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

> <INCHI_KEY>
DEGAKNSWVGKMLS-UHFFFAOYSA-N

> <FORMULA>
C30H26N2O13

> <MOLECULAR_WEIGHT>
622.539

> <EXACT_MASS>
622.143488905

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.23168268021176

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(7'-{[bis(carboxymethyl)amino]methyl}-3',6'-dihydroxy-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-2'-yl)methyl](carboxymethyl)amino}acetic acid

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
-4.020893536946709

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.9528116124008532

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5097104116107913

> <JCHEM_PKA_STRONGEST_BASIC>
7.218855289482437

> <JCHEM_POLAR_SURFACE_AREA>
231.66999999999996

> <JCHEM_REFRACTIVITY>
152.64390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcein

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11184

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oftasceine

> <SYNONYMS>
oftasceína; Oftasceine

> <PRODUCTS>
SoftGlo

$$$$