Mrv0541 02241209022D          

 22 25  0  0  0  0            999 V2000
   -2.8563    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    0.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4258    1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134    1.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1116   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3673   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995   -2.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.0565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8563    1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    2.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  3  20  21  22
M  SBL   1  1  23
M  SMT   1 COOH
M  END
> <DATABASE_ID>
CHEM028778

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CC2=C(NC3=C2C=CC=C3)C(N1)C1CCNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O2S/c20-16(21)12-7-10-8-3-1-2-4-11(8)18-14(10)13(19-12)9-5-6-17-15(9)22/h1-4,9,12-13,18-19H,5-7H2,(H,17,22)(H,20,21)

> <INCHI_KEY>
YHAYSIGUKKXZJH-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O2S

> <MOLECULAR_WEIGHT>
315.39

> <EXACT_MASS>
315.104147493

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49041965843427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-1.0378000065015505

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.857202152750558

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.063556196276565

> <JCHEM_PKA_STRONGEST_BASIC>
8.84885672583132

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
87.4164

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-sulfanylidenepyrrolidin-3-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R*,3R*,3'S*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid

> <SYNONYMS>
(1R*,3S*,3'R*)-1,2,3,4-Tetrahydro-1-(2-thio-3-pyrrolidinyl)-beta-carboline-3-carboxylic acid

$$$$