70394866
  -OEChem-04262418572D

 47 49  0     0  0  0  0  0  0999 V2000
    3.4713    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    2.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    4.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    8.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   10.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    5.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    5.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    5.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    5.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    6.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    7.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    8.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   10.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    8.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5396    9.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    6.0258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    5.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    5.1758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    3.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    3.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    7.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    6.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    6.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    7.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    6.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    2.8986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    4.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    3.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    8.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   10.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    7.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   10.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0766    8.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057   10.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9426    9.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 47  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  4 40  1  0  0  0  0
  5 25  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
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 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70394866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgAQAAAADAzBngQ8wLPMGACoA7R3RACCgCA3AiAI2KG4ZNgIIPLAlbGEIQhgkADIyQcYicCegACAAAAAAAAAAQAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[2-(4-aminoanilino)ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
10-[2-(4-aminoanilino)ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[2-(4-aminoanilino)ethyl]-2,3-dihydro-1<I>H</I>-pyrido[1,2-a]indol-4-one;hydrochloride

> <PUBCHEM_IUPAC_NAME>
10-[2-(4-aminoanilino)ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[2-[(4-aminophenyl)amino]ethyl]-2,3-dihydro-1H-pyrido[1,2-a]indol-4-one;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[2-(4-aminoanilino)ethyl]-2,3-dihydro-1H-pyrid[1,2-a]indol-4-one;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O.ClH/c21-14-7-9-15(10-8-14)22-12-11-16-17-4-3-6-19(24)20(17)23-13-2-1-5-18(16)23;/h1-2,5,7-10,13,22H,3-4,6,11-12,21H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
SNXWTTLDBJERFH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
355.1451400

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
355.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNC4=CC=C(C=C4)N.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNC4=CC=C(C=C4)N.Cl

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.1451400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
16  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  11  8
3  17  8
3  8  8
6  7  8
6  8  8
7  11  8

$$$$