60159827
  -OEChem-04192419042D

 54 58  0     0  0  0  0  0  0999 V2000
    6.8725    2.4988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4678   -1.5683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0426   -1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -0.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3345    3.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5493   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9237    3.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3755   -1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.5413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.8094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    0.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -2.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7145    3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7996    1.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4666    0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7332    4.3994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0648   -2.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764   -2.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765    3.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 31  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 30  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159827

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
623

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWJEgAAwYAAAAAAAAFgB/AAAHgQQAAAADAzF3gezz/PJlAisAyRiVACDiKAhKjBImTg/7JifJuLksZulMCpu1hv+6CeQ0MMOgAAAAgACUAAAAAAEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(1,3-benzodioxol-4-yl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(2-thienylmethyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1,3-benzodioxol-4-yl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(1,3-benzodioxol-4-yl)-1-[2-(2-methyl-1<I>H</I>-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea

> <PUBCHEM_IUPAC_NAME>
3-(1,3-benzodioxol-4-yl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(1,3-benzodioxol-4-yl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(thiophen-2-ylmethyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(1,3-benzodioxol-4-yl)-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-1-(2-thenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23N3O3S/c1-16-18(19-7-2-3-8-20(19)25-16)11-12-27(14-17-6-5-13-31-17)24(28)26-21-9-4-10-22-23(21)30-15-29-22/h2-10,13,25H,11-12,14-15H2,1H3,(H,26,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YOZJNSNGBPGMMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
433.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=CC=CC=C2N1)CCN(CC3=CC=CS3)C(=O)NC4=C5C(=CC=C4)OCO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=CC=CC=C2N1)CCN(CC3=CC=CS3)C(=O)NC4=C5C(=CC=C4)OCO5

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  19  8
1  31  8
11  13  8
11  15  8
13  17  8
15  20  8
17  21  8
19  24  8
20  21  8
22  23  8
22  26  8
23  25  8
24  28  8
25  27  8
26  29  8
27  29  8
28  31  8
6  12  8
6  13  8
8  11  8
8  12  8

$$$$