Mrv0541 02241215112D          

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   -0.6412   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4574   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9114    0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7179   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024279

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1CC23N(CC=C2C=C1)CCC1=C3C=C(O)C(OS(=O)(=O)CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO7S/c1-26-14-3-2-13-5-7-20-6-4-12-8-17(27-28(24,25)11-18(22)23)16(21)9-15(12)19(13,20)10-14/h2-3,5,8-9,14,21H,4,6-7,10-11H2,1H3,(H,22,23)

> <INCHI_KEY>
HNDYDGVKLJMGCM-UHFFFAOYSA-N

> <FORMULA>
C19H21NO7S

> <MOLECULAR_WEIGHT>
407.438

> <EXACT_MASS>
407.103872721

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14548488501176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxy)sulfonyl]acetic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
-0.9734912962804254

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.973499530667356

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.634977668269979

> <JCHEM_PKA_STRONGEST_BASIC>
11.47433426961342

> <JCHEM_POLAR_SURFACE_AREA>
113.37

> <JCHEM_REFRACTIVITY>
102.68309999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({4-hydroxy-16-methoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2(7),3,5,12,14-pentaen-5-yl}oxysulfonyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Erysothiopine

$$$$