931532
  -OEChem-06201308302D

 40 41  0     0  0  0  0  0  0999 V2000
    2.0000   -0.7064    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2086    0.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.5112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4978    1.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.1005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    0.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1044    1.8715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.5164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    3.2459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    4.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    3.6311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    2.8884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    1.6751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -2.3604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202   -1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -3.7485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -3.9754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -3.1285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
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 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
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 14 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
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 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
931532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
419

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgIQAAAADCrhniYzyPLJlACoAyTyXASCgCAnFyAImaG4ftiKZvrB9/mXNYhu1gPY6WeY2aGeAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5-chloro-3-(isopropylcarbamoylamino)-1H-indole-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-3-[[oxo-(propan-2-ylamino)methyl]amino]-1H-indole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 5-chloro-3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5-chloranyl-3-(propan-2-ylcarbamoylamino)-1H-indole-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-chloro-3-(isopropylcarbamoylamino)-1H-indole-2-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18ClN3O3/c1-4-22-14(20)13-12(19-15(21)17-8(2)3)10-7-9(16)5-6-11(10)18-13/h5-8,18H,4H2,1-3H3,(H2,17,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
QSWGGMFGZPEQHC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
323.103669

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.77472

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)NC(=O)NC(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=C(N1)C=CC(=C2)Cl)NC(=O)NC(C)C

> <PUBCHEM_CACTVS_TPSA>
83.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.103669

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
32

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  17  8
14  18  8
17  18  8
5  10  8
5  11  8
8  10  8
8  13  8
8  9  8
9  11  8

$$$$