5083
  -OEChem-10101305032D

 56 60  0     0  0  0  0  0  0999 V2000
    8.1928   -2.9270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6847    1.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6205    4.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    2.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8784    3.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819   -4.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356   -4.6219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    1.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6682   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980    0.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    2.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251   -1.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565    3.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054    3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036   -1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    4.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361    0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9361   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2142   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    5.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2702    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8180    0.1912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3113   -1.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045   -2.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5174   -1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9241   -1.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9453    1.3648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    1.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    3.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    4.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6004   -2.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1937   -3.3405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726    3.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6347    2.1726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    1.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3653    1.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502    5.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    5.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6745   -4.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960   -3.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0282   -5.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 33  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 42  1  0  0  0  0
  7 33  1  0  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
  8 33  2  0  0  0  0
  8 56  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 23  2  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 24  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 29  2  0  0  0  0
 19 28  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 31  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  2  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
845

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLEAAAwYAAAAAAAAFgB/gAAHgQQAAAADAjF3gS/wPPMEAioAzV3dACCgiDxAjAI2CE4ZNgIIPLglZGEIAhghCDIyQccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-[3-[4-(1-methylindol-3-yl)-2,5-dioxo-pyrrol-3-yl]indol-1-yl]propyl]isothiourea

> <PUBCHEM_IUPAC_CAS_NAME>
carbamimidothioic acid 3-[3-[4-(1-methyl-3-indolyl)-2,5-dioxo-3-pyrrolyl]-1-indolyl]propyl ester

> <PUBCHEM_IUPAC_NAME>
3-[3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[4-(1-methylindol-3-yl)-2,5-bis(oxidanylidene)pyrrol-3-yl]indol-1-yl]propyl carbamimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-[3-[2,5-diketo-4-(1-methylindol-3-yl)-3-pyrrolin-3-yl]indol-1-yl]propyl]isothiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N5O2S/c1-29-13-17(15-7-2-4-9-19(15)29)21-22(24(32)28-23(21)31)18-14-30(11-6-12-33-25(26)27)20-10-5-3-8-16(18)20/h2-5,7-10,13-14H,6,11-12H2,1H3,(H3,26,27)(H,28,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
DSXXEELGXBCYNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
457.157246

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23N5O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.54742

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCCSC(=N)N

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.157246

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  23  8
12  24  8
15  17  8
15  21  8
17  18  8
17  25  8
18  29  8
23  26  8
24  27  8
25  31  8
26  27  8
29  32  8
31  32  8
4  12  8
4  14  8
5  18  8
5  21  8
9  10  8
9  14  8

$$$$