11949652
  -OEChem-10051722383D

 60 64  0     1  0  0  0  0  0999 V2000
    7.6733   -0.6990    2.1617 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -0.1324   -1.8936 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5679   -0.0510   -0.5223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5092    1.9970   -1.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.0462   -0.3127 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -0.2345    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128   -0.5928    0.1606 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6159   -1.1803    0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6366    0.9111   -0.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8284    0.3409    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0313    1.1118   -0.0862 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2612    1.4010   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5174    0.5485   -1.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -0.5391    0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349   -0.4647   -1.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0405   -1.5885    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0378    0.1965   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -1.4577   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008   -1.1336   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    0.2419    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6579   -1.9083    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -2.6974   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3509   -2.4658    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2994    0.7849    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4398   -3.4566    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.3086    0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728    1.6104    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005    2.6849    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    2.9866    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0728    3.5238    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    1.7822    0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.4960    1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436   -0.7367    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    1.7487    0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572    0.5829   -2.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6559    2.1593   -2.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    1.4400   -0.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    0.8665   -2.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425   -1.0365    1.3348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3045    0.2882    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1719    2.1353   -1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.2673   -2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    0.0377   -2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.8843    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6199   -2.4886    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8763   -0.5114   -0.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7080   -1.8011   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3858    0.0845    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    1.3069    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544   -2.3101    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913   -2.7304    1.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4994   -3.6323   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0711   -4.4623   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2120   -3.2092   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9049   -3.4855    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    0.7011    1.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    1.2235   -0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0886    3.1001    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0934    3.6404    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    4.5946    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
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  3  9  1  0  0  0  0
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  4 41  1  0  0  0  0
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  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 23  2  0  0  0  0
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  9 31  1  0  0  0  0
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 30 60  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11950

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCSC1)N1CCN(CC1)C1=CC(C)=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

> <INCHI_KEY>
WGRQANOPCQRCME-PMACEKPBSA-N

> <FORMULA>
C22H30N6OS

> <MOLECULAR_WEIGHT>
426.578

> <EXACT_MASS>
426.220180302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989756957056667

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91289209146044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4152378159999996

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.37613095346938

> <JCHEM_POLAR_SURFACE_AREA>
56.64000000000001

> <JCHEM_REFRACTIVITY>
121.78049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$