375245
  -OEChem-05251303232D

 32 33  0     0  0  0  0  0  0999 V2000
    7.9244    0.8058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    2.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.5681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    2.9621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308    0.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    1.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751    1.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
375245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHAQQAAAADAjBHgS/wPLJkAiwAzRnZACCkCFxAiAJ2aA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyano-3-[2-(1H-indol-3-yl)ethyl]-2-methyl-isothiourea

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyano-N'-[2-(1H-indol-3-yl)ethyl]carbamimidothioic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl N-cyano-N'-[2-(1H-indol-3-yl)ethyl]carbamimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-cyano-N'-[2-(1H-indol-3-yl)ethyl]carbamimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyano-3-[2-(1H-indol-3-yl)ethyl]-2-methyl-isothiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N4S/c1-18-13(17-9-14)15-7-6-10-8-16-12-5-3-2-4-11(10)12/h2-5,8,16H,6-7H2,1H3,(H,15,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IWXCGOHOFKJLQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
258.093917

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
258.34206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC(=NCCC1=CNC2=CC=CC=C21)NC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC(=NCCC1=CNC2=CC=CC=C21)NC#N

> <PUBCHEM_CACTVS_TPSA>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
258.093917

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
14  15  8
2  10  8
2  9  8
6  10  8
6  7  8
7  12  8
7  9  8
9  13  8

$$$$