
 CHEMBL2204931

 52 57  0  0  0  0  0  0  0  0999 V2000
    0.9856    0.1110    2.1222 C   0  0  0  0  0
    2.1652    0.2885    1.3111 N   0  0  0  0  0
    3.3670    0.7898    1.7108 C   0  0  0  0  0
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    2.1438   -0.0710    0.0157 N   0  0  0  0  0
    5.6487    1.1219    0.4860 C   0  0  0  0  0
    6.0027    2.3303    1.2856 C   0  0  0  0  0
    6.7571    2.3624    2.4395 C   0  0  0  0  0
    7.3669    1.1200    2.9881 C   0  0  0  0  0
    6.7089   -0.1351    2.3438 C   0  0  0  0  0
    6.5017   -0.0250    0.8698 N   0  0  0  0  0
    7.5462   -1.3479    2.6478 C   0  0  0  0  0
    7.4799   -2.1164    3.7142 N   0  0  0  0  0
    8.4104   -3.1035    3.5100 C   0  0  0  0  0
    9.0677   -2.9487    2.3025 C   0  0  0  0  0
    8.5112   -1.8039    1.7829 N   0  0  0  0  0
   10.0833   -3.7560    1.6310 C   0  0  0  0  0
   10.9817   -3.1851    0.7151 C   0  0  0  0  0
   11.9416   -3.9736    0.0734 C   0  0  0  0  0
   12.0069   -5.3337    0.3459 C   0  0  0  0  0
   11.1329   -5.9212    1.2499 C   0  0  0  0  0
   10.1740   -5.1332    1.8921 C   0  0  0  0  0
   12.9259   -6.0877   -0.2708 F   0  0  0  0  0
    6.7932    3.7048    2.8995 C   0  0  0  0  0
    7.3709    4.3521    4.0086 C   0  0  0  0  0
    7.2029    5.7334    4.1614 C   0  0  0  0  0
    6.4773    6.4693    3.2271 C   0  0  0  0  0
    5.8938    5.8500    2.1176 C   0  0  0  0  0
    6.0645    4.4669    1.9815 C   0  0  0  0  0
    5.5981    3.6080    1.0088 N   0  0  0  0  0
    1.1817    0.4757    3.1335 H   0  0  0  0  0
    0.7454   -0.9546    2.1505 H   0  0  0  0  0
    0.1683    0.6793    1.6720 H   0  0  0  0  0
    3.5360    1.1314    2.7235 H   0  0  0  0  0
    3.6388   -0.0216   -1.4347 H   0  0  0  0  0
    5.8580    1.3363   -0.5702 H   0  0  0  0  0
    8.4447    1.1410    2.7813 H   0  0  0  0  0
    7.2436    1.0839    4.0774 H   0  0  0  0  0
    5.7336   -0.2991    2.8203 H   0  0  0  0  0
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    8.5558   -3.8840    4.2458 H   0  0  0  0  0
    8.7051   -1.3822    0.8852 H   0  0  0  0  0
   10.9611   -2.1199    0.5001 H   0  0  0  0  0
   12.6393   -3.5340   -0.6321 H   0  0  0  0  0
   11.1987   -6.9860    1.4489 H   0  0  0  0  0
    9.4893   -5.6113    2.5892 H   0  0  0  0  0
    7.9370    3.7867    4.7427 H   0  0  0  0  0
    7.6441    6.2347    5.0196 H   0  0  0  0  0
    6.3611    7.5420    3.3630 H   0  0  0  0  0
    5.3290    6.4271    1.3931 H   0  0  0  0  0
    5.0200    3.8867    0.2277 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2204931

>  <PubChem CID>
71457622

>  <Formula>
C24H21FN6

>  <Molecular Weight>
412.472000

>  <IUPAC Name>
(1S,3R)-3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1-(1-methylpyrazol-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=C(C=N1)C2C3=C(CC(N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

>  <Isomeric SMILES>
CN1C=C(C=N1)[C@H]2C3=C(C[C@@H](N2)C4=NC=C(N4)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

>  <InChI Std. ID>
InChI=1S/C24H21FN6/c1-31-13-15(11-27-31)22-23-18(17-4-2-3-5-19(17)28-23)10-20(29-22)24-26-12-21(30-24)14-6-8-16(25)9-7-14/h2-9,11-13,20,22,28-29H,10H2,1H3,(H,26,30)/t20-,22+/m1/s1

>  <InChI Key>
UCGLIDADIQNGPX-IRLDBZIGSA-N

