Mrv0541 02231217572D          

 40 45  0  0  1  0            999 V2000
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    4.5080   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8711   -0.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398    1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    2.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4878    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6985   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -0.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7784   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3883   -1.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -0.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5463   -1.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0796   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
 17  3  1  1  0  0  0
  4 18  1  0  0  0  0
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  6  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04852

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC2=C(C3=CC=CC=C3N2CC2=CC(=CC=C2)[C@H](C2CCCC2)C(=O)N[C@@H](CO)C2=CC=CC=C2)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H37N3O2/c1-23-19-24(2)36-34-32(23)29-17-8-9-18-31(29)38(34)21-25-11-10-16-28(20-25)33(27-14-6-7-15-27)35(40)37-30(22-39)26-12-4-3-5-13-26/h3-5,8-13,16-20,27,30,33,39H,6-7,14-15,21-22H2,1-2H3,(H,37,40)/t30-,33-/m0/s1

> <INCHI_KEY>
AMNXBQPRODZJQR-DITALETJSA-N

> <FORMULA>
C35H37N3O2

> <MOLECULAR_WEIGHT>
531.6872

> <EXACT_MASS>
531.288577443

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007940634039347008

> <JCHEM_AVERAGE_POLARIZABILITY>
59.81124694667495

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-cyclopentyl-2-[3-({2,4-dimethyl-9H-pyrido[2,3-b]indol-9-yl}methyl)phenyl]-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide

> <ALOGPS_LOGP>
6.43

> <JCHEM_LOGP>
6.682221442333334

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.985389265870783

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.202609355850402

> <JCHEM_PKA_STRONGEST_BASIC>
3.9005489309897428

> <JCHEM_POLAR_SURFACE_AREA>
67.15

> <JCHEM_REFRACTIVITY>
160.13539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04852

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Implitapide

> <SYNONYMS>
Implitapide

$$$$