70354513
  -OEChem-05042409422D

 52 53  0     0  0  0  0  0  0999 V2000
    8.2403    3.4232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2403    5.9604    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    1.7322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    5.7710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    7.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2511    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8846    2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    4.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    4.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2605    0.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    2.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    1.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    6.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    7.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    7.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    7.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9416    8.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736    8.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    9.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4907    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    3.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563    1.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    0.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    4.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    4.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    4.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5521    4.8787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0847    3.5073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0621    0.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    2.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6941    0.6938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    6.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    5.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4182    6.3787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    7.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    9.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105    9.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    9.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386    7.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    6.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403    3.4232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2403    5.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 42  1  0  0  0  0
  6 23  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  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
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70354513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgAQAAAADAzBngQ8wLPMGACoA7R3RACCgCA3AiAI2KG4ZNgIIPLA1bGEIQhgkADIyQcYicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O.2ClH/c22-18-8-2-1-6-15(18)14-23-12-11-16-17-7-5-10-20(25)21(17)24-13-4-3-9-19(16)24;;/h1-4,6,8-9,13,23H,5,7,10-12,14,22H2;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
JMAZRDFRPMCHTM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
405.1374678

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
406.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CC=CC=C4N.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC2=C(C(=O)C1)N3C=CC=CC3=C2CCNCC4=CC=CC=C4N.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.1374678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  17  8
17  19  8
18  20  8
19  20  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  12  8
4  18  8
4  9  8
7  8  8
7  9  8
8  12  8

$$$$