Mrv1909 05201914352D          

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    2.2606    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850   -0.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7099   -3.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756   -3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9446   -4.2101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479   -3.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14923

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=C2N(C(=O)[C@@]3(CC[C@@H](CC3)OCCN3CCOCC3)C2=C1)S(=O)(=O)C1=CC=C(C=C1OC)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)/t24-,33+

> <INCHI_KEY>
QKXJWFOKVQWEDZ-VCCCEUOBSA-N

> <FORMULA>
C33H45N3O8S

> <MOLECULAR_WEIGHT>
643.8

> <EXACT_MASS>
643.292736595

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
70.85364527593498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-tert-butyl-3-methoxy-4-{[(1s,4s)-5'-ethoxy-4-[2-(morpholin-4-yl)ethoxy]-2'-oxo-1',2'-dihydrospiro[cyclohexane-1,3'-indol]-1'-yl]sulfonyl}benzamide

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.505887560333334

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836953190080473

> <JCHEM_PKA_STRONGEST_BASIC>
6.775912975609836

> <JCHEM_POLAR_SURFACE_AREA>
123.71000000000001

> <JCHEM_REFRACTIVITY>
171.16629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14923

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Satavaptan

> <SYNONYMS>
Satavaptan

$$$$