Mrv1909 02232221532D          

 36 39  0  0  0  0            999 V2000
    1.3952    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.9965    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    1.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3883    2.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678    2.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3541   -0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750    0.8448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7381    0.0913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9174    0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    0.9865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0366    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    3.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3309   -0.6212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4958    1.5667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6505   -1.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3676   -1.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3725   -2.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6610   -3.1074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9398   -2.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -2.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -1.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -0.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5458   -0.9218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3725   -0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.7486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7191   -0.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  4 17  1  0  0  0  0
  9  8  1  0  0  0  0
 17 18  1  0  0  0  0
  8  6  1  0  0  0  0
 10 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 20  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
 21 22  2  0  0  0  0
  4  5  1  0  0  0  0
 22 23  1  0  0  0  0
  5  1  2  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
  6  7  1  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
  1  2  1  0  0  0  0
 21 30  1  0  0  0  0
 12 14  1  0  0  0  0
 30 31  1  0  0  0  0
  6 30  1  6  0  0  0
 14 15  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 14 16  2  0  0  0  0
 32 35  2  0  0  0  0
 15  1  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003216

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[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.H2O4S/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;1-5(2,3)4/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27);(H2,1,2,3,4)/t10-,11+,12+;

> <INCHI_KEY>
XVVWQCLRGHYWPI-OOWXMNGOSA-N

> <FORMULA>
C18H24N8O6S2

> <MOLECULAR_WEIGHT>
512.56

> <EXACT_MASS>
512.126022873

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.07763544586661929

> <JCHEM_AVERAGE_POLARIZABILITY>
42.471963124825535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; sulfuric acid

> <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>
0

> <ALOGPS_SOLUBILITY>
2.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003216

> <NAME>
Ivarmacitinib sulfate

> <DRUG_DRUGBANK_ID>
DB16756

> <DRUG_NAME>
Ivarmacitinib

> <CAS_NUMBER>
1639419-51-4

> <UNII>
CN7B3Z5G04

$$$$