Mrv1718003281819042D          

 51 55  0  0  1  0            999 V2000
    0.1957   -4.9454    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4506   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -3.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -3.5477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602   -3.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1535   -2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3653    0.0000 N   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
    0.6411   -0.2854    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
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477   -5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141   -6.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661   -5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731   -6.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321   -5.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449   -6.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518   -6.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -7.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108   -7.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -7.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5699   -7.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -8.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -7.2992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702   -4.6754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -5.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5080   -8.6238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8248   -6.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 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
 22 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 11 31  1  0  0  0  0
 28 32  1  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 44 50  1  0  0  0  0
 38 39  1  0  0  0  0
 38 48  2  0  0  0  0
 35 47  2  0  0  0  0
 41 49  2  0  0  0  0
 45 51  2  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02021

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CCC(=O)NC(CSC(=O)N1CCC[C@H](C1)N1N=C(C2=C1N=CN=C2N)C1=CC=C(OC2=CC=CC=C2)C=C1)C(=O)NCC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H37N9O8S/c34-23(32(47)48)12-13-25(43)39-24(31(46)36-15-26(44)45)17-51-33(49)41-14-4-5-20(16-41)42-30-27(29(35)37-18-38-30)28(40-42)19-8-10-22(11-9-19)50-21-6-2-1-3-7-21/h1-3,6-11,18,20,23-24H,4-5,12-17,34H2,(H,36,46)(H,39,43)(H,44,45)(H,47,48)(H2,35,37,38)/t20-,23?,24?/m1/s1

> <INCHI_KEY>
ASUMRVHMQDYPRM-QUVATAORSA-N

> <FORMULA>
C33H37N9O8S

> <MOLECULAR_WEIGHT>
719.77

> <EXACT_MASS>
719.248580361

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
73.7528498548806

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-({2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonylsulfanyl]-1-[(carboxymethyl)carbamoyl]ethyl}carbamoyl)butanoic acid

> <ALOGPS_LOGP>
-0.39

> <JCHEM_LOGP>
-2.4353754613150946

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.278728064880601

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.767650299590212

> <JCHEM_PKA_STRONGEST_BASIC>
9.311436083545452

> <JCHEM_POLAR_SURFACE_AREA>
257.97999999999996

> <JCHEM_REFRACTIVITY>
196.2199000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({2-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonylsulfanyl]-1-(carboxymethylcarbamoyl)ethyl}carbamoyl)butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02021

> <NAME>
PCI-48303 (M26)

$$$$