
 CHEMBL441886

 61 64  0  0  0  0  0  0  0  0999 V2000
   -2.0150    1.1709   -2.7991 C   0  0  0  0  0
   -1.4922    2.3412   -1.9835 C   0  0  0  0  0
    0.0134    2.1745   -2.0384 C   0  0  0  0  0
    0.1678    0.7199   -1.9475 N   0  0  0  0  0
   -0.8764    0.1552   -2.8156 C   0  0  0  0  0
    1.5016    0.2429   -2.3310 C   0  0  0  0  0
    2.6330    0.7997   -1.4461 C   0  0  0  0  0
    3.9492    0.2679   -1.8378 N   0  0  0  0  0
    4.6076    0.9790   -2.9717 C   0  0  0  0  0
    5.0065    0.0823   -4.1522 C   0  0  0  0  0
    6.3878   -0.5672   -4.0472 C   0  0  0  0  0
    7.4576    0.2603   -3.3565 C   0  0  0  0  0
    7.1289    1.4074   -2.7232 C   0  0  0  0  0
    5.7384    1.9357   -2.5579 C   0  0  0  0  0
    8.8371   -0.1462   -3.2347 C   0  0  0  0  0
    9.8861    0.6528   -3.1327 N   0  0  0  0  0
   11.0311   -0.0766   -2.8785 C   0  0  0  0  0
   10.8764   -1.4449   -2.8130 C   0  0  0  0  0
    9.2380   -1.8313   -3.1360 S   0  0  0  0  0
   11.8616   -2.5308   -2.5424 C   0  0  0  0  0
   12.9843   -2.0719   -1.7294 N   0  0  0  0  0
    4.6240   -0.7252   -1.1228 C   0  0  0  0  0
    5.8254   -0.9129   -1.2607 O   0  0  0  0  0
    3.8428   -1.4885   -0.2812 N   0  0  0  0  0
    4.2604   -2.5879    0.5089 C   0  0  0  0  0
    5.5338   -3.1674    0.4451 C   0  0  0  0  0
    5.8561   -4.2579    1.2582 C   0  0  0  0  0
    4.9135   -4.7697    2.1430 C   0  0  0  0  0
    3.6433   -4.2082    2.2179 C   0  0  0  0  0
    3.3166   -3.1254    1.3969 C   0  0  0  0  0
    5.2033   -5.8129    2.9331 F   0  0  0  0  0
    7.4224   -4.9676    1.1456 Cl  0  0  0  0  0
   -2.9300    0.7610   -2.3605 H   0  0  0  0  0
   -2.2438    1.4944   -3.8210 H   0  0  0  0  0
   -1.8483    2.2618   -0.9489 H   0  0  0  0  0
   -1.8215    3.3055   -2.3820 H   0  0  0  0  0
    0.4069    2.5681   -2.9842 H   0  0  0  0  0
    0.4941    2.6973   -1.2060 H   0  0  0  0  0
   -0.5311    0.0225   -3.8487 H   0  0  0  0  0
   -1.2063   -0.8190   -2.4404 H   0  0  0  0  0
    1.7099    0.4866   -3.3810 H   0  0  0  0  0
    1.5175   -0.8522   -2.2582 H   0  0  0  0  0
    2.4316    0.5945   -0.3898 H   0  0  0  0  0
    2.6893    1.8924   -1.5197 H   0  0  0  0  0
    3.8173    1.6258   -3.3799 H   0  0  0  0  0
    5.0120    0.7094   -5.0553 H   0  0  0  0  0
    4.2461   -0.6888   -4.3268 H   0  0  0  0  0
    6.7280   -0.7991   -5.0655 H   0  0  0  0  0
    6.2832   -1.5355   -3.5447 H   0  0  0  0  0
    7.9018    1.9871   -2.2190 H   0  0  0  0  0
    5.5943    2.2562   -1.5189 H   0  0  0  0  0
    5.6711    2.8433   -3.1731 H   0  0  0  0  0
   11.9631    0.4538   -2.7296 H   0  0  0  0  0
   12.2402   -2.9285   -3.4907 H   0  0  0  0  0
   11.3755   -3.3575   -2.0110 H   0  0  0  0  0
   13.5608   -1.4386   -2.2791 H   0  0  0  0  0
   13.5750   -2.8701   -1.5052 H   0  0  0  0  0
    2.8642   -1.2604   -0.2185 H   0  0  0  0  0
    6.2937   -2.8029   -0.2383 H   0  0  0  0  0
    2.9186   -4.6164    2.9146 H   0  0  0  0  0
    2.3173   -2.6989    1.4736 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 22  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
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 24 58  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL441886

>  <PubChem CID>
11691468

>  <Formula>
C23H29ClFN5OS

>  <Molecular Weight>
478.027000

>  <IUPAC Name>
1-[4-[5-(aminomethyl)-1,3-thiazol-2-yl]cyclohex-3-en-1-yl]-3-(3-chloro-4-fluorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CCN(C1)CCN(C2CCC(=CC2)C3=NC=C(S3)CN)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <Isomeric SMILES>
C1CCN(C1)CCN(C2CCC(=CC2)C3=NC=C(S3)CN)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C23H29ClFN5OS/c24-20-13-17(5-8-21(20)25)28-23(31)30(12-11-29-9-1-2-10-29)18-6-3-16(4-7-18)22-27-15-19(14-26)32-22/h3,5,8,13,15,18H,1-2,4,6-7,9-12,14,26H2,(H,28,31)

>  <InChI Key>
IZZFEMFQNQCCFU-UHFFFAOYSA-N

