6902105
  -OEChem-04252409092D

 37 38  0     0  0  0  0  0  0999 V2000
    9.7619   -0.1767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.1767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    1.5782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    2.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248    2.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    2.6362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    3.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    2.2551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.2263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996   -1.2585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -1.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783   -0.8733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 35  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6902105

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHAQYAAAADgjBGAQzwINiAACkAjRjQACSAAAhAgEMiAAYZJgIICLAkZGEIAhwiADIyAcQgMAPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-[(2Z)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]amino]thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
[(E)-[(2Z)-2-(1,3,3-trimethyl-2-indolylidene)ethylidene]amino]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-[(2<I>Z</I>)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea

> <PUBCHEM_IUPAC_NAME>
[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]amino]thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(E)-[(2Z)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]amino]thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4S/c1-14(2)10-6-4-5-7-11(10)18(3)12(14)8-9-16-17-13(15)19/h4-9H,1-3H3,(H3,15,17,19)/b12-8-,16-9+

> <PUBCHEM_IUPAC_INCHIKEY>
OUCGHHBRDRHMIP-OOBCCFMBSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
274.12521776

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4S

> <PUBCHEM_MOLECULAR_WEIGHT>
274.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CC=CC=C2N(C1=CC=NNC(=S)N)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1(C2=CC=CC=C2N(/C1=C\C=N\NC(=S)N)C)C

> <PUBCHEM_CACTVS_TPSA>
85.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.12521776

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
16  17  8
7  12  8
7  9  8
9  13  8

$$$$