Mrv0541 05041404302D          

 35 40  0  0  0  0            999 V2000
   -3.5159   -4.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -2.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -1.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -1.1787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659   -1.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -2.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -3.9683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8179   -3.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034   -3.5558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 16 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17  3  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19  4  2  0  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 21 20  2  0  0  0  0
 22 17  1  0  0  0  0
 23 21  1  0  0  0  0
 24 14  2  0  0  0  0
 25 20  1  0  0  0  0
 25 22  2  0  0  0  0
 26 22  1  0  0  0  0
 26 23  2  0  0  0  0
 27 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 15  1  0  0  0  0
 29  9  1  0  0  0  0
 29 10  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 33 11  1  0  0  0  0
 33 12  1  0  0  0  0
 34 16  1  0  0  0  0
 34 21  1  0  0  0  0
 35  1  1  0  0  0  0
 35 30  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11663

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)N1CCN(CC2=CC3=C(S2)C(=NC(=N3)C2=C3C=NNC3=CC=C2)N2CCOCC2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N7O3S2/c1-35(31,32)30-7-5-28(6-8-30)15-16-13-20-21(34-16)23(29-9-11-33-12-10-29)26-22(25-20)17-3-2-4-19-18(17)14-24-27-19/h2-4,13-14H,5-12,15H2,1H3,(H,24,27)

> <INCHI_KEY>
LHNIIDJUOCFXAP-UHFFFAOYSA-N

> <FORMULA>
C23H27N7O3S2

> <MOLECULAR_WEIGHT>
513.636

> <EXACT_MASS>
513.161679145

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08610592223960951

> <JCHEM_AVERAGE_POLARIZABILITY>
54.30784694484643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{6-[(4-methanesulfonylpiperazin-1-yl)methyl]-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-2-yl}-1H-indazole

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.4578527363333333

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.600977650710895

> <JCHEM_PKA_STRONGEST_BASIC>
5.975098002016905

> <JCHEM_POLAR_SURFACE_AREA>
107.55

> <JCHEM_REFRACTIVITY>
147.18230000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11663

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pictilisib

> <SYNONYMS>
Pictilisib

$$$$