Mrv1909 03042017202D          

 54 60  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB15623

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](O)CN(CC(C)C)S(=O)(=O)C1=CC=C2N=C(NC3CCN(CC3)C3CCCC3)SC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H53N5O7S2/c1-25(2)22-43(23-33(44)32(20-26-8-4-3-5-9-26)41-38(45)50-34-24-49-36-30(34)16-19-48-36)52(46,47)29-12-13-31-35(21-29)51-37(40-31)39-27-14-17-42(18-15-27)28-10-6-7-11-28/h3-5,8-9,12-13,21,25,27-28,30,32-34,36,44H,6-7,10-11,14-20,22-24H2,1-2H3,(H,39,40)(H,41,45)/t30-,32-,33+,34-,36+/m0/s1

> <INCHI_KEY>
JQUNFHFWXCXPRK-AMMMHQJVSA-N

> <FORMULA>
C38H53N5O7S2

> <MOLECULAR_WEIGHT>
755.987

> <EXACT_MASS>
755.338640455

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9905861339197642

> <JCHEM_AVERAGE_POLARIZABILITY>
80.08965308024473

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S,3R)-3-hydroxy-4-[N-(2-methylpropyl)2-[(1-cyclopentylpiperidin-4-yl)amino]-1,3-benzothiazole-6-sulfonamido]-1-phenylbutan-2-yl]carbamate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.3245056356666645

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.124750998687153

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.463871041619209

> <JCHEM_PKA_STRONGEST_BASIC>
9.019604833975718

> <JCHEM_POLAR_SURFACE_AREA>
142.56

> <JCHEM_REFRACTIVITY>
200.24229999999991

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15623

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TMC-310911

$$$$