17755052
  -OEChem-10051722323D

 62 67  0     0  0  0  0  0  0999 V2000
    7.6043    1.3066   -1.1344 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862   -2.3760    0.6428 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4852    1.2066   -2.5723 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8521    1.0393   -0.4536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -5.2320   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -0.5100    0.9501 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704    0.3634   -0.4129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -2.7566   -0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -0.4773    0.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2237    1.0330    1.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4546    3.3514   -1.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    2.4993   -2.5764 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261   -0.6523   -0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3109   -0.5924    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.4319   -1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2467    0.4927    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -1.5290    1.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550   -1.1745    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.2788    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502   -1.4977    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    0.0416    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -0.0075    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    2.9199   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -2.8177   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764   -3.9129    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5530   -4.1644   -1.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -5.2015   -0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    0.7137    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    1.7834    0.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0811    2.1774   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7485    2.4504    1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0108    3.2103   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    1.7866   -1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6861    3.4847    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3399    3.8884    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -1.6413   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.5594   -0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7601   -1.5812    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063   -0.4522    2.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    1.4165   -0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469    0.2588   -2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2280    0.3727    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8454    1.4756    1.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -2.5282    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1913   -1.5765    2.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.9307    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1169    3.0358    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0380    3.1023   -1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7220    3.6442   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5281   -2.6908   -0.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833   -2.0193   -1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -3.9174    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2417   -3.8882    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4335   -4.2603   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6648   -4.2656   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237   -5.3106   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -6.0649    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2663    2.1675    2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660    1.0131   -2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135    3.9857    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0685    4.6913    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    4.0100   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 20  2  0  0  0  0
  9 28  1  0  0  0  0
 10 22  1  0  0  0  0
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 11 62  1  0  0  0  0
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 27 56  1  0  0  0  0
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 29 30  2  0  0  0  0
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 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 32 35  2  0  0  0  0
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 34 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11663

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LHNIIDJUOCFXAP-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$