Mrv2304 09062321062D          

 40 45  0  0  1  0            999 V2000
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    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628    1.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9628    2.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.1781    3.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068    2.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1318    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    1.6632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443    3.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    3.8066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    3.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    4.5211    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    2.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB18012

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)C1=NN(CC(=O)N2[C@@H]3C[C@]3(C)C[C@H]2C(=O)NC2=NC(Br)=CC=C2C)C2=CC=C(C=C12)C1=CN=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H28BrN7O3/c1-15-5-8-24(30)33-27(15)34-28(40)22-10-29(4)11-23(29)37(22)25(39)14-36-21-7-6-18(19-12-31-17(3)32-13-19)9-20(21)26(35-36)16(2)38/h5-9,12-13,22-23H,10-11,14H2,1-4H3,(H,33,34,40)/t22-,23-,29+/m1/s1

> <INCHI_KEY>
OCXAGXCMZACNEC-CTWZREHQSA-N

> <FORMULA>
C29H28BrN7O3

> <MOLECULAR_WEIGHT>
602.493

> <EXACT_MASS>
601.143701

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.021444283058552

> <JCHEM_AVERAGE_POLARIZABILITY>
59.558325058264415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R)-2-{2-[3-acetyl-5-(2-methylpyrimidin-5-yl)-1H-indazol-1-yl]acetyl}-N-(6-bromo-3-methylpyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

> <JCHEM_LOGP>
3.6672290626666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.471962730243348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746821672156482

> <JCHEM_PKA_STRONGEST_BASIC>
3.0698076446768328

> <JCHEM_POLAR_SURFACE_AREA>
122.97000000000001

> <JCHEM_REFRACTIVITY>
165.5643

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R)-2-{2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl}-N-(6-bromo-3-methylpyridin-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18012

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Vemircopan

> <SYNONYMS>
2-azabicyclo(3.1.0)hexane-3-carboxamide, 2-(2-(3-acetyl-5-(2-methyl-5-pyrimidinyl)-1h-indazol-1-yl)acetyl)-n-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-, (1r,3s,5r)-

$$$$