56840760
  -OEChem-04232416342D

 47 50  0     1  0  0  0  0  0999 V2000
    8.3306    1.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5172    3.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3269    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -4.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.2119    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1660    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4751   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7538    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7483    0.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    1.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    1.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9349    2.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9294    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1104    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    0.8285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    0.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7850   -1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0414   -0.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2906   -0.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -1.2760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    0.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    1.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.5169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6827    3.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -4.1598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1710    0.4552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9896    0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3038    0.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    4.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8583    4.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5440    4.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840760

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAACx9AAAHgAAAAAADQzBngY+xvMIFACgAzRnRACCiCAxIiAI2CA+7JgNJuLE8duENCpkwBHK6AeQ0PIOoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[3-(3,4-dimethoxyphenyl)-1-pyrrolidinyl]quinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline

> <PUBCHEM_IUPAC_NAME>
4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[3-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]quinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[3-(3,4-dimethoxyphenyl)pyrrolidino]quinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H22N2O2/c1-24-20-8-7-15(13-21(20)25-2)16-10-12-23(14-16)19-9-11-22-18-6-4-3-5-17(18)19/h3-9,11,13,16H,10,12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SWHLGEWNBOWLHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
334.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2CCN(C2)C3=CC=NC4=CC=CC=C43)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2CCN(C2)C3=CC=NC4=CC=CC=C43)OC

> <PUBCHEM_CACTVS_TPSA>
34.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  13  8
10  14  8
11  15  8
12  17  8
13  16  8
13  19  8
14  20  8
15  18  8
16  21  8
17  18  8
19  22  8
21  23  8
22  23  8
4  16  8
4  20  8
5  9  3
9  11  8
9  12  8

$$$$