Mrv2104 05032309572D          

 24 25  0  0  0  0            999 V2000
   19.5840  -11.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9020  -10.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9020   -9.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   -9.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661  -10.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2199  -11.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5378  -10.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2200   -9.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5379   -9.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9806   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6951   -9.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4097   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1242   -9.8757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.4097   -8.6381    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.8387   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5533   -9.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5533  -10.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679  -11.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9824  -10.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679  -11.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2679   -8.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5533   -8.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9824   -8.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
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 11 12  1  0  0  0  0
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 12 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002871

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(=O)NC(CSC(=S)NCC1=CNC2=C1C=CC=C2)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C16H19N3O3S2/c1-10(20)19-12(6-15(21)22)9-24-16(23)18-8-11-7-17-14-5-3-2-4-13(11)14/h2-5,7,12,17H,6,8-9H2,1H3,(H,18,23)(H,19,20)(H,21,22)

> <INCHI_KEY>
HPKHSMIABUGMON-UHFFFAOYNA-N

> <FORMULA>
C16H19N3O3S2

> <MOLECULAR_WEIGHT>
365.47

> <EXACT_MASS>
365.086783832

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.027296399825163523

> <JCHEM_AVERAGE_POLARIZABILITY>
37.275232988603776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetamido-4-({[(1H-indol-3-yl)methyl]carbamothioyl}sulfanyl)butanoic acid

> <JCHEM_LOGP>
1.8173535599999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.382345648328415

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.477229068989741

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5513300707459374

> <JCHEM_POLAR_SURFACE_AREA>
94.22000000000001

> <JCHEM_REFRACTIVITY>
99.02289999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-acetamido-4-{[(1H-indol-3-ylmethyl)carbamothioyl]sulfanyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$