
 CHEMBL540316

 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.4098    0.5100   -0.2968 C   0  0  0  0  0
   -2.8982    1.8208    0.3063 C   0  0  0  0  0
   -2.5521    2.8301   -0.7217 N   0  0  0  0  0
   -3.7339    3.2178   -1.5246 C   0  0  0  0  0
   -3.5488    4.4869   -2.3305 C   0  0  0  0  0
   -2.4768    5.3136   -2.1969 C   0  0  0  0  0
   -1.4287    4.9872   -1.1350 C   0  0  0  0  0
   -1.9731    4.0142   -0.0762 C   0  0  0  0  0
   -0.1793    4.4585   -1.8004 C   0  0  0  0  0
   -0.2300    3.4228   -2.4514 O   0  0  0  0  0
    0.9918    5.1406   -1.6676 O   0  0  0  0  0
    2.2071    4.7375   -2.1999 C   0  0  0  0  0
    2.7908    5.8171   -3.1214 C   0  0  0  0  0
    1.9112    6.1352   -4.3429 C   0  0  0  0  0
    1.6522    4.9369   -5.2235 C   0  0  0  0  0
    2.7184    4.2610   -5.8421 C   0  0  0  0  0
    2.4699    3.1521   -6.6566 C   0  0  0  0  0
    1.1593    2.7125   -6.8625 C   0  0  0  0  0
    0.0938    3.3823   -6.2558 C   0  0  0  0  0
    0.3361    4.4910   -5.4400 C   0  0  0  0  0
   -2.3068    6.5456   -3.0754 C   0  0  0  0  0
   -1.2506    7.4581   -2.8343 C   0  0  0  0  0
   -1.0808    8.5914   -3.6319 C   0  0  0  0  0
   -1.9509    8.8454   -4.6870 C   0  0  0  0  0
   -2.9979    7.9663   -4.9487 C   0  0  0  0  0
   -3.1809    6.8276   -4.1578 C   0  0  0  0  0
   -2.2397   -0.5481    3.5063 Cl  0  0  0  0  0
   -3.6014   -0.2189    0.5189 H   0  0  0  0  0
   -2.6532    0.0844   -0.9883 H   0  0  0  0  0
   -4.3659    0.6603   -0.8389 H   0  0  0  0  0
   -1.9872    1.5688    0.8933 H   0  0  0  0  0
   -3.6615    2.2210    1.0119 H   0  0  0  0  0
   -4.6373    3.3506   -0.8883 H   0  0  0  0  0
   -3.9290    2.4051   -2.2558 H   0  0  0  0  0
   -4.3383    4.6987   -3.0320 H   0  0  0  0  0
   -1.1846    5.8983   -0.5504 H   0  0  0  0  0
   -1.1450    3.7380    0.6159 H   0  0  0  0  0
   -2.7588    4.5278    0.5260 H   0  0  0  0  0
    2.1302    3.7774   -2.7548 H   0  0  0  0  0
    2.9161    4.5773   -1.3606 H   0  0  0  0  0
    3.7925    5.4826   -3.4657 H   0  0  0  0  0
    2.9318    6.7524   -2.5368 H   0  0  0  0  0
    2.4096    6.9220   -4.9494 H   0  0  0  0  0
    0.9546    6.5556   -3.9832 H   0  0  0  0  0
    3.7379    4.5928   -5.6935 H   0  0  0  0  0
    3.2940    2.6333   -7.1291 H   0  0  0  0  0
    0.9695    1.8541   -7.4936 H   0  0  0  0  0
   -0.9212    3.0425   -6.4176 H   0  0  0  0  0
   -0.4998    5.0003   -4.9771 H   0  0  0  0  0
   -0.5454    7.3111   -2.0331 H   0  0  0  0  0
   -0.2651    9.2751   -3.4306 H   0  0  0  0  0
   -1.8140    9.7243   -5.3032 H   0  0  0  0  0
   -3.6726    8.1646   -5.7713 H   0  0  0  0  0
   -4.0030    6.1853   -4.4177 H   0  0  0  0  0
   -1.1253    0.1336    3.9373 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540316

>  <PubChem CID>
14182339

>  <Formula>
C23H28ClNO2

>  <Molecular Weight>
385.932000

>  <IUPAC Name>
3-phenylpropyl 1-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-3-carboxylate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CC=C(C(C1)C(=O)OCCCC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
CCN1CC=C(C(C1)C(=O)OCCCC2=CC=CC=C2)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C23H27NO2.ClH/c1-2-24-16-15-21(20-13-7-4-8-14-20)22(18-24)23(25)26-17-9-12-19-10-5-3-6-11-19;/h3-8,10-11,13-15,22H,2,9,12,16-18H2,1H3;1H

>  <InChI Key>
BIPJEVLVWPZDEX-UHFFFAOYSA-N

