Mrv1909 11222222552D          

 42 47  0  0  1  0            999 V2000
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    2.4068   -1.2666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3034    1.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2889    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
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  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB17166

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C\C[C@H](C)[C@@H](C)S(=O)(=O)NC(=O)C2=CC3=C(OC[C@]4(CCCC5=C4C=CC(Cl)=C5)CN3C[C@@H]3CC[C@@H]13)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C33H41ClN2O5S/c1-21-6-4-8-30(40-3)27-12-9-25(27)18-36-19-33(15-5-7-23-16-26(34)11-13-28(23)33)20-41-31-14-10-24(17-29(31)36)32(37)35-42(38,39)22(21)2/h4,8,10-11,13-14,16-17,21-22,25,27,30H,5-7,9,12,15,18-20H2,1-3H3,(H,35,37)/b8-4+/t21-,22+,25-,27+,30-,33-/m0/s1

> <INCHI_KEY>
JQNINBDKGLWYMU-GEAQBIRJSA-N

> <FORMULA>
C33H41ClN2O5S

> <MOLECULAR_WEIGHT>
613.21

> <EXACT_MASS>
612.2424713

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9983755002717085

> <JCHEM_AVERAGE_POLARIZABILITY>
66.7755897800788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3'R,6'R,7'S,8'E,11'S,12'R)-6-chloro-7'-methoxy-11',12'-dimethyl-3,4-dihydro-2H-20'-oxa-13'lambda6-thia-1',14'-diazaspiro[naphthalene-1,22'-tetracyclo[14.7.2.0^{3,6}.0^{19,24}]pentacosane]-8',16'(25'),17',19'(24')-tetraene-13',13',15'-trione

> <ALOGPS_LOGP>
5.52

> <JCHEM_LOGP>
5.953786620582321

> <ALOGPS_LOGS>
-6.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.283079059019479

> <JCHEM_PKA_STRONGEST_BASIC>
3.6338270642734267

> <JCHEM_POLAR_SURFACE_AREA>
84.94

> <JCHEM_REFRACTIVITY>
167.79890000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3'R,6'R,7'S,8'E,11'S,12'R)-6-chloro-7'-methoxy-11',12'-dimethyl-3,4-dihydro-2H-20'-oxa-13'lambda6-thia-1',14'-diazaspiro[naphthalene-1,22'-tetracyclo[14.7.2.0^{3,6}.0^{19,24}]pentacosane]-8',16'(25'),17',19'(24')-tetraene-13',13',15'-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17166

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tapotoclax

> <SYNONYMS>
MCL-1 inhibitor AMG 176; MCL-1 inhibitor AMG-176

$$$$