Mrv1572004221606322D          

 43 48  0  0  1  0            999 V2000
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    5.7852   -1.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9595   -0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2315    1.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7744   -0.1549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3875   -0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM020226

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]12CN(CCCCN3C(O)=NC4=C(SC5=NC=C(N=C45)C4=CC=CC=C4)C3=O)C[C@@]1([H])C1=C(OC)C=CC=C1OC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N5O4S.ClH/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18;/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37);1H/t19-,20-;/m1./s1

> <INCHI_KEY>
OFPMGRPQOZABPO-GZJHNZOKSA-N

> <FORMULA>
C30H30ClN5O4S

> <MOLECULAR_WEIGHT>
592.11

> <EXACT_MASS>
591.1707033

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
59.91629470383617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-{4-[(2R,6R)-13-methoxy-8-oxa-4-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-4-yl]butyl}-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,9,11-pentaen-6-one hydrochloride

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
1.7716162379754865

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.597405014603309

> <JCHEM_PKA_STRONGEST_BASIC>
9.343345287424423

> <JCHEM_POLAR_SURFACE_AREA>
100.38000000000001

> <JCHEM_REFRACTIVITY>
153.18640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-{4-[(2R,6R)-13-methoxy-8-oxa-4-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-4-yl]butyl}-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),3,9,11-pentaen-6-one hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fiduxosin hydrochloride

> <CAS>
208993-54-8

$$$$