Mrv2304 09212322032D          

 35 40  0  0  1  0            999 V2000
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    1.3377    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    0.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.6406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3633   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -2.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2776   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7927   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    0.1993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5821    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853    2.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    3.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    4.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477    5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0014    4.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    5.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899    5.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    4.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    4.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    3.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4202    3.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390    2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4326    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3463    1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926    0.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB18400

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N([C@H]2CCC(=O)NC2=O)C2=CC=C(CC3=CC=C(CN4CCOCC4)C=C3)C3=CC=CC1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m0/s1

> <INCHI_KEY>
MUKCJOOKCZSQNW-DEOSSOPVSA-N

> <FORMULA>
C28H27N3O4

> <MOLECULAR_WEIGHT>
469.541

> <EXACT_MASS>
469.200156361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.031434518309406

> <JCHEM_AVERAGE_POLARIZABILITY>
49.50749339203212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-[9-({4-[(morpholin-4-yl)methyl]phenyl}methyl)-3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione

> <JCHEM_LOGP>
2.858726225333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.870714928676982

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.597749361448166

> <JCHEM_PKA_STRONGEST_BASIC>
7.008074600982291

> <JCHEM_POLAR_SURFACE_AREA>
78.95

> <JCHEM_REFRACTIVITY>
132.56730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(9-{[4-(morpholin-4-ylmethyl)phenyl]methyl}-3-oxo-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),4(12),5,7,9-pentaen-2-yl)piperidine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18400

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cemsidomide

> <SYNONYMS>
(3s)-3-(6-((4-(morpholin-4-ylmethyl)phenyl)methyl)-2-oxobenzo(cd)indol-1-yl)piperidine-2,6-dione; 2,6-piperidinedione, 3-(6-((4-(4-morpholinylmethyl)phenyl)methyl)-2-oxobenz(cd)indol-1(2h)-yl)-, (3s)-

$$$$