
 CHEMBL424967

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.1854   -0.7485   -0.6551 C   0  0  0  0  0
    2.6412   -0.7166   -0.7680 N   0  0  0  0  0
    3.1749   -1.9350   -1.3979 C   0  0  0  0  0
    2.9334   -2.0443   -2.9151 C   0  0  0  0  0
    3.4312   -0.8080   -3.6588 C   0  0  0  0  0
    4.3018   -0.8315   -4.7056 C   0  0  0  0  0
    4.7884    0.3983   -5.2468 C   0  0  0  0  0
    4.1671    1.4504   -5.8960 C   0  0  0  0  0
    5.1180    2.4800   -6.0464 C   0  0  0  0  0
    6.2994    2.0175   -5.5136 C   0  0  0  0  0
    6.1411    0.6993   -5.1152 N   0  0  0  0  0
    7.1802   -0.1099   -4.6427 C   0  0  0  0  0
    7.2205   -1.4517   -4.5617 C   0  0  0  0  0
    6.2233   -2.3976   -5.0987 C   0  0  0  0  0
    4.8498   -2.1146   -5.2080 C   0  0  0  0  0
    3.9903   -3.0390   -5.8313 C   0  0  0  0  0
    4.4696   -4.2723   -6.2775 C   0  0  0  0  0
    5.8240   -4.5712   -6.1333 C   0  0  0  0  0
    6.6910   -3.6430   -5.5487 C   0  0  0  0  0
    3.3726   -5.4356   -7.0533 S   0  0  0  0  0
    2.7974   -6.3397   -5.6089 C   0  0  0  0  0
    1.4491   -6.2615   -5.4984 F   0  0  0  0  0
    3.1152   -7.6535   -5.7066 F   0  0  0  0  0
    3.3180   -5.8894   -4.4428 F   0  0  0  0  0
    2.8675    0.4538   -3.0112 C   0  0  0  0  0
    3.1145    0.4747   -1.4921 C   0  0  0  0  0
    0.8247    0.1421   -0.1281 H   0  0  0  0  0
    0.8688   -1.6107   -0.0573 H   0  0  0  0  0
    0.6742   -0.8006   -1.6217 H   0  0  0  0  0
    2.7674   -2.8229   -0.8985 H   0  0  0  0  0
    4.2570   -1.9679   -1.2115 H   0  0  0  0  0
    3.4166   -2.9668   -3.2466 H   0  0  0  0  0
    1.8630   -2.1677   -3.1199 H   0  0  0  0  0
    3.1211    1.4874   -6.1714 H   0  0  0  0  0
    4.9581    3.4592   -6.4790 H   0  0  0  0  0
    7.2664    2.4960   -5.4364 H   0  0  0  0  0
    8.0690    0.4445   -4.3524 H   0  0  0  0  0
    8.1297   -1.9059   -4.1711 H   0  0  0  0  0
    2.9388   -2.7851   -5.9540 H   0  0  0  0  0
    6.2258   -5.5184   -6.4866 H   0  0  0  0  0
    7.7472   -3.8952   -5.4741 H   0  0  0  0  0
    3.2938    1.3744   -3.4155 H   0  0  0  0  0
    1.7916    0.5004   -3.2197 H   0  0  0  0  0
    4.1939    0.5758   -1.3123 H   0  0  0  0  0
    2.6631    1.3773   -1.0607 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 25  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 25 26  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL424967

>  <PubChem CID>
13141184

>  <Formula>
C20H19F3N2S

>  <Molecular Weight>
376.441000

>  <IUPAC Name>
11-(1-methylpiperidin-4-ylidene)-9-(trifluoromethylsulfanyl)pyrrolo[2,1-b][3]benzazepine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(=C2C3=CC=CN3C=CC4=C2C=C(C=C4)SC(F)(F)F)CC1

>  <Isomeric SMILES>
CN1CCC(=C2C3=CC=CN3C=CC4=C2C=C(C=C4)SC(F)(F)F)CC1

>  <InChI Std. ID>
InChI=1S/C20H19F3N2S/c1-24-10-6-15(7-11-24)19-17-13-16(26-20(21,22)23)5-4-14(17)8-12-25-9-2-3-18(19)25/h2-5,8-9,12-13H,6-7,10-11H2,1H3

>  <InChI Key>
MBPWGZJSRMMHMQ-UHFFFAOYSA-N

