Mrv1909 02232221542D          

 31 35  0  0  0  0            999 V2000
    1.8691    1.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.9965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969    1.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    2.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -0.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8802   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011    0.8447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2642    0.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4435    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    0.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719    3.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1766   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -1.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870   -3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659   -2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -2.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2020   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6866   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1827   -0.6337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0
  7 10  1  0  0  0  0
 14 16  2  0  0  0  0
 15  1  1  0  0  0  0
  9  8  1  0  0  0  0
  4 17  1  0  0  0  0
  8  6  1  0  0  0  0
 17 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  6  0  0  0
  3  4  2  0  0  0  0
  9 20  1  6  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
 21 22  2  0  0  0  0
  6  7  1  0  0  0  0
 22 23  1  0  0  0  0
  1  2  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 12 14  1  0  0  0  0
 21 30  1  0  0  0  0
  2  3  1  0  0  0  0
 30 31  1  0  0  0  0
  6 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16756

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@H](C[C@]1([H])CN(C2)C(=O)NC1=NC(OC)=NS1)N(C)C1=NC=NC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12+

> <INCHI_KEY>
DNBCBAXDWNDRNO-GDNZZTSVSA-N

> <FORMULA>
C18H22N8O2S

> <MOLECULAR_WEIGHT>
414.49

> <EXACT_MASS>
414.158643154

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07763544586661929

> <JCHEM_AVERAGE_POLARIZABILITY>
42.57564005472922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5S,6aS)-N-(3-methoxy-1,2,4-thiadiazol-5-yl)-5-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]-octahydrocyclopenta[c]pyrrole-2-carboxamide

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.8247309035806196

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56288598453277

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.907542443945333

> <JCHEM_PKA_STRONGEST_BASIC>
6.265930962780942

> <JCHEM_POLAR_SURFACE_AREA>
112.16000000000001

> <JCHEM_REFRACTIVITY>
111.49000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16756

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
Ivarmacitinib

> <SYNONYMS>
Ivarmacitinib

> <SALTS>
Ivarmacitinib sulfate

$$$$