4908365
  -OEChem-10111523262D

 35 37  0     0  0  0  0  0  0999 V2000
    2.0000    0.0350    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.1690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -1.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105    0.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -0.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6530   -1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -1.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -2.1736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -1.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028   -0.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910   -2.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4379   -2.9660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -2.1191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.3590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4908365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgIQAAAADArBniQywPPJkACoAyVyVACCgCAnByAImSG4ZtgIYPLBl7GUIQhglgDIyYcYiYCeAABAIAACAAAAAIBAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(5-chloro-1H-indol-2-yl)-(4-methyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME>
(5-chloro-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5-chloranyl-1H-indol-2-yl)-(4-methylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5-chloro-1H-indol-2-yl)-(4-methylpiperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H16ClN3O/c1-17-4-6-18(7-5-17)14(19)13-9-10-8-11(15)2-3-12(10)16-13/h2-3,8-9,16H,4-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HUQJRYMLJBBEDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
277.09819

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
277.74934

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.09819

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
13  14  8
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
5  12  8
5  15  8

$$$$