
 CHEMBL274508

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.9636    0.5332   -2.1399 C   0  0  0  0  0
    1.1078   -0.3008   -0.8931 C   0  0  0  0  0
    1.3051    0.2968    0.3749 C   0  0  0  0  0
    1.4921   -0.5006    1.5185 C   0  0  0  0  0
    1.4360   -1.8879    1.4314 C   0  0  0  0  0
    1.1840   -2.4878    0.2022 C   0  0  0  0  0
    1.0172   -1.7051   -0.9468 C   0  0  0  0  0
    0.6801   -2.5497   -2.4196 Cl  0  0  0  0  0
    1.2966    1.7669    0.6168 C   0  0  0  0  0
    1.9850    2.3278    1.4519 O   0  0  0  0  0
    0.3122    2.3210   -0.1217 O   0  0  0  0  0
   -0.0054    3.7045    0.1224 C   0  0  0  0  0
    0.6461    4.5560   -0.9815 C   0  0  0  0  0
    0.3013    6.0472   -0.8577 C   0  0  0  0  0
    0.9172    6.8849   -1.9054 N   0  0  0  0  0
    0.3964    6.5747   -3.2400 C   0  0  0  0  0
    0.6707    8.3017   -1.6097 C   0  0  0  0  0
   -1.5241    3.7262    0.1669 C   0  0  0  0  0
   -2.1713    3.6234    1.4102 C   0  0  0  0  0
   -3.5654    3.5829    1.4889 C   0  0  0  0  0
   -4.3260    3.6405    0.3246 C   0  0  0  0  0
   -3.7047    3.7279   -0.9179 C   0  0  0  0  0
   -2.3103    3.7586   -0.9970 C   0  0  0  0  0
   -6.0427    3.5889    0.4197 Cl  0  0  0  0  0
    1.6071    1.4184   -2.0969 H   0  0  0  0  0
   -0.0780    0.8437   -2.2696 H   0  0  0  0  0
    1.2803   -0.0031   -3.0388 H   0  0  0  0  0
    1.6642   -0.0346    2.4879 H   0  0  0  0  0
    1.5708   -2.4982    2.3213 H   0  0  0  0  0
    1.1174   -3.5718    0.1412 H   0  0  0  0  0
    0.3798    4.0395    1.0944 H   0  0  0  0  0
    0.3656    4.1561   -1.9618 H   0  0  0  0  0
    1.7357    4.4285   -0.9247 H   0  0  0  0  0
    0.6657    6.3850    0.1216 H   0  0  0  0  0
   -0.7849    6.1967   -0.8583 H   0  0  0  0  0
    0.7025    5.5750   -3.5626 H   0  0  0  0  0
    0.8064    7.2654   -3.9860 H   0  0  0  0  0
   -0.6971    6.6369   -3.2823 H   0  0  0  0  0
    1.0968    8.5745   -0.6380 H   0  0  0  0  0
   -0.3995    8.5401   -1.5977 H   0  0  0  0  0
    1.1571    8.9420   -2.3543 H   0  0  0  0  0
   -1.5893    3.5579    2.3282 H   0  0  0  0  0
   -4.0481    3.4972    2.4586 H   0  0  0  0  0
   -4.2964    3.7599   -1.8288 H   0  0  0  0  0
   -1.8493    3.7965   -1.9810 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
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 16 37  1  0  0  0
 16 38  1  0  0  0
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 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL274508

>  <PubChem CID>
15983313

>  <Formula>
C19H21Cl2NO2

>  <Molecular Weight>
366.282000

>  <IUPAC Name>
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-chloro-2-methylbenzoate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC=C1Cl)C(=O)OC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1Cl)C(=O)OC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C19H21Cl2NO2/c1-13-16(5-4-6-17(13)21)19(23)24-18(11-12-22(2)3)14-7-9-15(20)10-8-14/h4-10,18H,11-12H2,1-3H3

>  <InChI Key>
CTSVAXKMMQVKRO-UHFFFAOYSA-N

