94711
  -OEChem-06302402102D

 19 20  0     0  0  0  0  0  0999 V2000
    2.0000   -1.6618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
163

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzAAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHAIQAAAADArBHiQ8wPJIEACgAzRnRACCgCAxByAI2CA4ZpgIIOLB09GEJAhgkADIyAcQgIAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-chloroquinolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-chloro-4-quinolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-chloroquinolin-4-amine

> <PUBCHEM_IUPAC_NAME>
7-chloroquinolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-chloranylquinolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7-chloro-4-quinolyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NDRZSRWMMUGOBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
178.0297759

> <PUBCHEM_MOLECULAR_FORMULA>
C9H7ClN2

> <PUBCHEM_MOLECULAR_WEIGHT>
178.62

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=CN=C2C=C1Cl)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=CN=C2C=C1Cl)N

> <PUBCHEM_CACTVS_TPSA>
38.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.0297759

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10  11  8
2  12  8
2  5  8
4  5  8
4  6  8
4  7  8
5  8  8
6  9  8
7  10  8
8  11  8
9  12  8

$$$$
