Mrv2304 09112316202D          

 37 42  0  0  0  0            999 V2000
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    1.0390   -1.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6043   -0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -0.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2535   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -2.2275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -2.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8636   -1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -1.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219    0.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208    2.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242    3.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4197    3.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    4.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8187    5.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109    4.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2119    3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9440   -1.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203   -1.5314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978   -2.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278   -3.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053   -4.2465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215   -2.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
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  6 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
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  7 16  1  0  0  0  0
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 17 18  2  0  0  0  0
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 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18088

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=CC2=C1S(=O)(=O)CC1=C2N(N=C1C(=O)N1CCOCC1)C1=CC=C(CN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2

> <INCHI_KEY>
NFHSJYKXENYICE-UHFFFAOYSA-N

> <FORMULA>
C26H27FN4O5S

> <MOLECULAR_WEIGHT>
526.58

> <EXACT_MASS>
526.168619322

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9636547279456007

> <JCHEM_AVERAGE_POLARIZABILITY>
54.09280570380659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-fluoro-1-{4-[(morpholin-4-yl)methyl]phenyl}-3-(morpholine-4-carbonyl)-1H,4H-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione

> <JCHEM_LOGP>
1.7009564206666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.802164032371639

> <JCHEM_PKA_STRONGEST_BASIC>
6.976453829614475

> <JCHEM_POLAR_SURFACE_AREA>
93.97

> <JCHEM_REFRACTIVITY>
137.3165

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-3-(morpholine-4-carbonyl)-4H-5lambda6-thiochromeno[4,3-c]pyrazole-5,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18088

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Roginolisib

> <SYNONYMS>
MSC-2360844

> <SALTS>
Roginolisib hemifumarate

$$$$