Mrv1572004101622162D          

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  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB05038

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C2C=CC=C(OCC3=C(Cl)C=CC(=C3Cl)S(=O)(=O)N3CCC[C@H]3C(=O)NCCCNC(=O)C3=CC=C(C=C3)C(N)=N)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C34H36Cl2N6O5S/c1-20-18-21(2)41-31-24(20)6-3-8-28(31)47-19-25-26(35)13-14-29(30(25)36)48(45,46)42-17-4-7-27(42)34(44)40-16-5-15-39-33(43)23-11-9-22(10-12-23)32(37)38/h3,6,8-14,18,27H,4-5,7,15-17,19H2,1-2H3,(H3,37,38)(H,39,43)(H,40,44)/t27-/m0/s1

> <INCHI_KEY>
XUHBBTKJWIBQMY-MHZLTWQESA-N

> <FORMULA>
C34H36Cl2N6O5S

> <MOLECULAR_WEIGHT>
711.66

> <EXACT_MASS>
710.1844949

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36000156629554

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidoyl-N-(3-{[(2S)-1-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidin-2-yl]formamido}propyl)benzamide

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
3.972902095666667

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.893207029043399

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.122104799752627

> <JCHEM_PKA_STRONGEST_BASIC>
10.941519462396633

> <JCHEM_POLAR_SURFACE_AREA>
167.57000000000002

> <JCHEM_REFRACTIVITY>
196.9405

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-carbamimidoyl-N-(3-{[(2S)-1-(2,4-dichloro-3-{[(2,4-dimethylquinolin-8-yl)oxy]methyl}benzenesulfonyl)pyrrolidin-2-yl]formamido}propyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05038

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anatibant

> <SYNONYMS>
Anatibant

$$$$