Mrv1572004221604552D          

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    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7079   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.5898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5600    1.4267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM018519

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CCCN1C(=O)[C@@]1([H])N(C2=C(C=C(Cl)C=C2)[C@@]1(O)C1=CC=CC=C1Cl)S(=O)(=O)C1=CC(OC)=C(OC)C=C1)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-,25-,28+/m1/s1

> <INCHI_KEY>
CEBYCSRFKCEUSW-OKEQGEBHSA-N

> <FORMULA>
C28H27Cl2N3O7S

> <MOLECULAR_WEIGHT>
620.5

> <EXACT_MASS>
619.0946768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
59.39625316331533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2S,3R)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2,3-dihydro-1H-indole-2-carbonyl]pyrrolidine-2-carboximidic acid

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
1.001566673404633

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.767129414164028

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.818489844424839

> <JCHEM_PKA_STRONGEST_BASIC>
11.353073095679795

> <JCHEM_POLAR_SURFACE_AREA>
140.45999999999998

> <JCHEM_REFRACTIVITY>
163.1184

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[(2S,3R)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimethoxybenzenesulfonyl)-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Relcovaptan

> <CAS>
150375-75-0

$$$$