645320
  -OEChem-05052416362D

 61 64  0     0  0  0  0  0  0999 V2000
   10.7282    1.7673    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5615    3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    1.8606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5834    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    3.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    3.8784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2509    1.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625    1.3236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    4.0594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170    3.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    2.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685    2.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.6596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    0.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977    0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -3.7745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -3.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 48  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  7 49  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  2  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645320

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACBQAAAHgIQAAAADArBmCQzwIPAAACIAiVSUACCAAAhBwAIiAEIZsiIYCrB05GUIAholgLIyacQgMAOwAACQAISAACAAASABCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[2-(1-pyrrolidinyl)ethyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1<I>H</I>-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

> <PUBCHEM_IUPAC_NAME>
3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-chlorophenyl)-1-[(5,8-dimethyl-2-oxidanylidene-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-chlorophenyl)-1-[(2-keto-5,8-dimethyl-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidinoethyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H29ClN4O2/c1-17-8-9-18(2)23-22(17)14-19(24(31)28-23)16-30(13-12-29-10-3-4-11-29)25(32)27-21-7-5-6-20(26)15-21/h5-9,14-15H,3-4,10-13,16H2,1-2H3,(H,27,32)(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
BHOZGIVBPGYNJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
452.1979039

> <PUBCHEM_MOLECULAR_FORMULA>
C25H29ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
453.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCN3CCCC3)C(=O)NC4=CC(=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CCN3CCCC3)C(=O)NC4=CC(=CC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.1979039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
15  18  8
15  20  8
17  18  8
17  19  8
17  21  8
19  22  8
21  23  8
22  24  8
23  24  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
6  19  8
6  20  8

$$$$