Mrv1572004221604582D          

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M  END
> <DATABASE_ID>
CHEM018596

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CN(CC(O)=O)CC1=CC2=C(OC3=CC(=O)C(CN(CC(O)=O)CC(O)=O)=CC3C22OC(=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/h1-8,19,34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

> <INCHI_KEY>
VTCREYDLZYKOEO-UHFFFAOYSA-N

> <FORMULA>
C30H26N2O13

> <MOLECULAR_WEIGHT>
622.539

> <EXACT_MASS>
622.143488905

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
58.297743119378254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
-4.450517521174008

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.197180553162648

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.748953934673164

> <JCHEM_PKA_STRONGEST_BASIC>
6.724147881792038

> <JCHEM_POLAR_SURFACE_AREA>
228.50999999999996

> <JCHEM_REFRACTIVITY>
152.45430000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2'-{[bis(carboxymethyl)amino]methyl}-3'-hydroxy-3,6'-dioxo-8'aH-spiro[2-benzofuran-1,9'-xanthene]-7'-ylmethyl)(carboxymethyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Oftasceine

> <CAS>
1461-15-0

$$$$