
 CHEMBL1914638

 66 69  0  0  0  0  0  0  0  0999 V2000
    0.4603    3.6964    2.2469 C   0  0  0  0  0
    1.8809    3.8098    2.3213 O   0  0  0  0  0
    2.3942    4.9262    1.7359 C   0  0  0  0  0
    1.7112    5.7568    1.1498 O   0  0  0  0  0
    3.7706    5.0144    1.8805 N   0  0  0  0  0
    4.4903    6.0730    1.1770 C   0  0  0  0  0
    5.0904    5.5990   -0.1523 C   0  0  0  0  0
    6.3528    4.7799    0.0271 C   0  0  0  0  0
    6.3507    3.5463    0.7048 C   0  0  0  0  0
    5.0997    2.9874    1.3507 C   0  0  0  0  0
    4.5663    3.9220    2.4410 C   0  0  0  0  0
    7.5490    2.8225    0.8254 C   0  0  0  0  0
    8.7529    3.3302    0.3210 C   0  0  0  0  0
    8.7574    4.5576   -0.3394 C   0  0  0  0  0
    7.5646    5.2692   -0.4956 C   0  0  0  0  0
    9.9933    2.5299    0.5246 C   0  0  0  0  0
    9.8979    1.3098    0.6467 O   0  0  0  0  0
   11.3147    3.2686    0.6305 C   0  0  0  0  0
   12.4698    2.3037    0.9018 C   0  0  0  0  0
   13.8180    3.0088    1.0916 C   0  0  0  0  0
   13.8742    3.9757    2.2010 N   0  0  0  0  0
   13.5605    3.4107    3.5217 C   0  0  0  0  0
   14.6264    2.4444    4.0407 C   0  0  0  0  0
   16.0148    3.1141    4.1319 C   0  0  0  0  0
   16.3272    3.7816    2.7752 C   0  0  0  0  0
   15.1779    4.6587    2.2544 C   0  0  0  0  0
   16.1703    3.9859    5.3812 C   0  0  0  0  0
   16.6037    5.3203    5.3454 C   0  0  0  0  0
   16.7524    6.0662    6.5210 C   0  0  0  0  0
   16.4758    5.4856    7.7535 C   0  0  0  0  0
   16.0660    4.1602    7.8223 C   0  0  0  0  0
   15.9273    3.4160    6.6469 C   0  0  0  0  0
   16.6542    6.4055    9.1955 Cl  0  0  0  0  0
    0.1110    3.7735    1.2129 H   0  0  0  0  0
   -0.0094    4.4595    2.8758 H   0  0  0  0  0
    0.1809    2.7113    2.6313 H   0  0  0  0  0
    5.2641    6.4652    1.8474 H   0  0  0  0  0
    3.7992    6.8978    0.9708 H   0  0  0  0  0
    4.3630    5.0149   -0.7299 H   0  0  0  0  0
    5.3199    6.4855   -0.7571 H   0  0  0  0  0
    4.3455    2.7916    0.5790 H   0  0  0  0  0
    5.3305    2.0194    1.8123 H   0  0  0  0  0
    3.9539    3.3407    3.1370 H   0  0  0  0  0
    5.3786    4.3601    3.0338 H   0  0  0  0  0
    7.5565    1.8623    1.3395 H   0  0  0  0  0
    9.6686    4.9759   -0.7570 H   0  0  0  0  0
    7.5890    6.2194   -1.0259 H   0  0  0  0  0
   11.2260    3.9952    1.4459 H   0  0  0  0  0
   11.5115    3.7987   -0.3061 H   0  0  0  0  0
   12.5611    1.6168    0.0499 H   0  0  0  0  0
   12.2462    1.6670    1.7660 H   0  0  0  0  0
   14.0389    3.5426    0.1576 H   0  0  0  0  0
   14.5891    2.2369    1.1914 H   0  0  0  0  0
   12.5835    2.9167    3.5153 H   0  0  0  0  0
   13.4433    4.2376    4.2349 H   0  0  0  0  0
   14.2988    2.0370    5.0025 H   0  0  0  0  0
   14.6937    1.5795    3.3685 H   0  0  0  0  0
   16.7601    2.3152    4.2598 H   0  0  0  0  0
   17.2547    4.3635    2.8186 H   0  0  0  0  0
   16.5238    2.9900    2.0402 H   0  0  0  0  0
   15.0703    5.5457    2.8899 H   0  0  0  0  0
   15.4382    5.0506    1.2632 H   0  0  0  0  0
   16.8433    5.8172    4.4101 H   0  0  0  0  0
   17.0884    7.0981    6.4630 H   0  0  0  0  0
   15.8587    3.6955    8.7821 H   0  0  0  0  0
   15.6316    2.3721    6.7354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914638

>  <PubChem CID>
57399741

>  <Formula>
C27H33ClN2O3

>  <Molecular Weight>
469.022000

>  <IUPAC Name>
methyl 7-[4-[4-(4-chlorophenyl)piperidin-1-yl]butanoyl]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)CCCN3CCC(CC3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
COC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)CCCN3CCC(CC3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C27H33ClN2O3/c1-33-27(32)30-17-12-21-4-5-24(19-23(21)13-18-30)26(31)3-2-14-29-15-10-22(11-16-29)20-6-8-25(28)9-7-20/h4-9,19,22H,2-3,10-18H2,1H3

>  <InChI Key>
CPYUEJDJXAFCCN-UHFFFAOYSA-N

