
 CHEMBL3728009

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.0330   -0.6366    1.9325 C   0  0  0  0  0
    4.3572   -1.0600    1.6407 O   0  0  0  0  0
    5.3199   -0.9032    2.6027 C   0  0  0  0  0
    5.0387   -0.4492    3.8991 C   0  0  0  0  0
    6.0673   -0.2366    4.8189 C   0  0  0  0  0
    7.3867   -0.4685    4.4518 C   0  0  0  0  0
    7.6792   -0.9208    3.1650 C   0  0  0  0  0
    6.6554   -1.1725    2.2365 C   0  0  0  0  0
    7.0873   -1.6208    0.9624 N   0  0  0  0  0
    6.4839   -2.3603   -0.0166 C   0  0  0  0  0
    7.2375   -2.4160   -1.5087 S   0  0  0  0  0
    5.3952   -3.0903    0.3447 N   0  0  0  0  0
    4.7047   -4.1702   -0.3756 C   0  0  0  0  0
    5.5686   -5.4614   -0.3717 C   0  0  0  0  0
    5.7373   -5.9651    1.0721 C   0  0  0  0  0
    4.3560   -6.1512    1.7139 C   0  0  0  0  0
    3.2665   -5.9461    0.7260 N   0  0  0  0  0
    3.3121   -4.5083    0.2899 C   0  0  0  0  0
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    1.9739   -3.9647   -1.9675 C   0  0  0  0  0
    1.3772   -5.0328   -2.6482 C   0  0  0  0  0
    1.3414   -5.0659   -4.0463 C   0  0  0  0  0
    1.8906   -4.0249   -4.7904 C   0  0  0  0  0
    2.4703   -2.9438   -4.1376 C   0  0  0  0  0
    2.5057   -2.9120   -2.7418 C   0  0  0  0  0
    0.7088   -4.1228    0.2755 C   0  0  0  0  0
   -0.0925   -3.0309    0.6573 C   0  0  0  0  0
   -1.2945   -3.2242    1.3455 C   0  0  0  0  0
   -1.7279   -4.5101    1.6539 C   0  0  0  0  0
   -0.9668   -5.6047    1.2607 C   0  0  0  0  0
    0.2363   -5.4095    0.5765 C   0  0  0  0  0
    3.5018   -6.8615   -0.4054 C   0  0  0  0  0
    4.7934   -6.5310   -1.1544 C   0  0  0  0  0
    2.4433   -0.7389    1.0168 H   0  0  0  0  0
    3.0024    0.4176    2.2258 H   0  0  0  0  0
    2.5810   -1.2791    2.6946 H   0  0  0  0  0
    4.0252   -0.2364    4.2237 H   0  0  0  0  0
    5.8346    0.1213    5.8191 H   0  0  0  0  0
    8.1890   -0.3003    5.1667 H   0  0  0  0  0
    8.7190   -1.1095    2.9064 H   0  0  0  0  0
    8.0460   -1.3943    0.7229 H   0  0  0  0  0
    5.0558   -2.8878    1.2762 H   0  0  0  0  0
    4.5890   -3.8499   -1.4124 H   0  0  0  0  0
    6.5481   -5.3033   -0.8316 H   0  0  0  0  0
    6.2772   -6.9197    1.0691 H   0  0  0  0  0
    6.3367   -5.2613    1.6610 H   0  0  0  0  0
    4.2776   -7.1531    2.1522 H   0  0  0  0  0
    4.2377   -5.4585    2.5577 H   0  0  0  0  0
    3.2780   -3.9653    1.2490 H   0  0  0  0  0
    2.2203   -2.7995   -0.2674 H   0  0  0  0  0
    0.9177   -5.8536   -2.1068 H   0  0  0  0  0
    0.8781   -5.9070   -4.5560 H   0  0  0  0  0
    1.8613   -4.0530   -5.8762 H   0  0  0  0  0
    2.8970   -2.1247   -4.7110 H   0  0  0  0  0
    2.9683   -2.0524   -2.2584 H   0  0  0  0  0
    0.2161   -2.0158    0.4244 H   0  0  0  0  0
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   -2.6586   -4.6614    2.1943 H   0  0  0  0  0
   -1.2984   -6.6140    1.4898 H   0  0  0  0  0
    0.8015   -6.2917    0.2921 H   0  0  0  0  0
    2.6551   -6.8608   -1.0926 H   0  0  0  0  0
    3.5458   -7.8914   -0.0279 H   0  0  0  0  0
    5.4010   -7.4369   -1.2625 H   0  0  0  0  0
    4.5644   -6.1703   -2.1638 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
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 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
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 17 32  1  0  0  0
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 19 26  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 51  1  0  0  0
 22 23  2  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728009

>  <PubChem CID>
11691090

>  <Formula>
C28H31N3OS

>  <Molecular Weight>
457.636000

>  <IUPAC Name>
1-[(3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-methoxyphenyl)thiourea

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=CC=C1NC(=S)NC2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3

>  <Isomeric SMILES>
COC1=CC=CC=C1NC(=S)N[C@@H]2C3CCN(C2C(C4=CC=CC=C4)C5=CC=CC=C5)CC3

>  <InChI Std. ID>
InChI=1S/C28H31N3OS/c1-32-24-15-9-8-14-23(24)29-28(33)30-26-22-16-18-31(19-17-22)27(26)25(20-10-4-2-5-11-20)21-12-6-3-7-13-21/h2-15,22,25-27H,16-19H2,1H3,(H2,29,30,33)/t26-,27?/m1/s1

>  <InChI Key>
PVIGSSNGUGUCED-AVJYQCBHSA-N

