10138993
  -OEChem-10051720583D

 59 63  0     1  0  0  0  0  0999 V2000
    4.6981    2.6254    0.2735 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7621    2.7403   -0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979    2.8315    1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0412   -3.0892    0.6634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6017    1.1425    0.1543 N   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2587    0.7791   -0.2460 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6950   -3.3706   -1.2434 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -1.5021    0.8258 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -3.2138   -0.6042 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1037    3.6655   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.8051    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9884    1.4113   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6721    1.7137   -1.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9582    2.5482   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4298    0.2303   -1.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4665    2.2229   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9376   -0.0897   -1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8992   -0.0614   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    0.3133    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.2897    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5296   -0.9745   -1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -1.4608   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871   -2.3530   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    1.0320    0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0211   -0.8877    1.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8838   -2.1446   -1.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870   -2.0579    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496   -0.6246    1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6659    0.5675    0.6987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8271   -1.3522    1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.1209    2.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5761   -2.0357    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    4.5636    0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    3.9365   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    3.2108   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4890    2.7575    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    1.4055   -1.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6906    0.6767    0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7469    1.9247   -1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3082    1.9869   -2.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0956    3.6144   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4130    2.3541    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9001   -0.0583   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9062   -0.3624   -2.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9745    2.5705   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0366    2.7751    0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8264   -1.1505   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    0.0541   -2.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1003    0.3995    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5400   -0.8174   -1.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311    1.9572   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9291   -1.4653    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -2.8557   -2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.1403    0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8280   -2.2818    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7703   -0.2677    2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -1.6943    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236   -4.2008   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302   -0.6111    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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  8 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(CC1=CC=C(C=C1)N1CCCCC1)NC1=NNC2=C1C=C(C=C2)N1CCCS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O3S/c29-22(15-17-5-7-18(8-6-17)27-11-2-1-3-12-27)24-23-20-16-19(9-10-21(20)25-26-23)28-13-4-14-32(28,30)31/h5-10,16H,1-4,11-15H2,(H2,24,25,26,29)

> <INCHI_KEY>
ZXYIRNXOAJYLCU-UHFFFAOYSA-N

> <FORMULA>
C23H27N5O3S

> <MOLECULAR_WEIGHT>
453.557

> <EXACT_MASS>
453.183460445

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02626370722697043

> <JCHEM_AVERAGE_POLARIZABILITY>
48.93456161931353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(1,1-dioxo-1lambda6,2-thiazolidin-2-yl)-1H-indazol-3-yl]-2-[4-(piperidin-1-yl)phenyl]acetamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
2.5586646570000005

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.575529571886117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.242666479781999

> <JCHEM_PKA_STRONGEST_BASIC>
5.431883687214502

> <JCHEM_POLAR_SURFACE_AREA>
98.39999999999999

> <JCHEM_REFRACTIVITY>
127.14219999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$