Mrv2304 09142321432D          

 30 34  0  0  1  0            999 V2000
    5.2309    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2954    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -2.8875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
DB18237

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1(CCC1)NC1=NC(=NC2=C1[S@+]([O-])CC2)N1CCC(CC1)C1=NC=C(Cl)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1

> <INCHI_KEY>
UHYCLWAANUGUMN-SSEXGKCCSA-N

> <FORMULA>
C20H25ClN6O2S

> <MOLECULAR_WEIGHT>
448.97

> <EXACT_MASS>
448.1448229

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6473192728901278

> <JCHEM_AVERAGE_POLARIZABILITY>
47.14129294467398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-{[1-(hydroxymethyl)cyclobutyl]amino}-5H,6H,7H-thieno[3,2-d]pyrimidin-5-ium-5-olate

> <JCHEM_LOGP>
1.3798175956666672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.20745058737494

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.491646321124538

> <JCHEM_PKA_STRONGEST_BASIC>
3.399025404234671

> <JCHEM_POLAR_SURFACE_AREA>
104.13

> <JCHEM_REFRACTIVITY>
120.55359999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-4-{[1-(hydroxymethyl)cyclobutyl]amino}-6H,7H-thieno[3,2-d]pyrimidin-5-ium-5-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18237

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nerandomilast

> <SYNONYMS>
BI-1015550

$$$$