Mrv0541 02231217222D          

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   -3.4347   -9.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7203   -7.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0059   -6.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4185   -5.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1373   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04032

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC=CC2=C1C=CC=C2S(=O)(=O)NCCCCNC(=O)C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C27H37N3O3S/c1-30(2)24-9-5-8-23-22(24)7-6-10-25(23)34(32,33)29-12-4-3-11-28-26(31)27-16-19-13-20(17-27)15-21(14-19)18-27/h5-10,19-21,29H,3-4,11-18H2,1-2H3,(H,28,31)/t19-,20+,21-,27-

> <INCHI_KEY>
RCSLIFYNVZXHOC-PHWDIDRRSA-N

> <FORMULA>
C27H37N3O3S

> <MOLECULAR_WEIGHT>
483.666

> <EXACT_MASS>
483.255562755

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0030174284136463294

> <JCHEM_AVERAGE_POLARIZABILITY>
55.05860526831291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,7s)-N-{4-[5-(dimethylamino)naphthalene-1-sulfonamido]butyl}adamantane-1-carboxamide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
4.1027804743333345

> <ALOGPS_LOGS>
-5.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.356868450494492

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.913939422710316

> <JCHEM_PKA_STRONGEST_BASIC>
4.62870819686039

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
136.63959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04032

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01125

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adamantane-1-Carboxylic Acid-5-Dimethylamino-Naphthalene-1-Sulfonylamino-Butyl-Amide

$$$$