
 CHEMBL435263

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.5776   -1.7581    0.5335 C   0  0  0  0  0
    2.9944   -0.2927    0.6479 C   0  0  0  0  0
    2.2356    0.5716   -0.3722 C   0  0  0  0  0
    3.0256    1.8046   -0.8538 C   0  0  0  0  0
    4.0199    2.2907    0.2851 C   0  0  0  0  0
    4.8103    3.5825   -0.1366 C   0  0  0  0  0
    5.4167    3.4336   -1.4930 C   0  0  0  0  0
    6.4696    4.0298   -2.1505 C   0  0  0  0  0
    6.5684    3.4493   -3.3954 N   0  0  0  0  0
    5.5614    2.5285   -3.5819 C   0  0  0  0  0
    5.2101    1.7198   -4.6611 C   0  0  0  0  0
    4.0819    0.9032   -4.4884 C   0  0  0  0  0
    3.3520    0.8853   -3.2879 C   0  0  0  0  0
    3.7371    1.6726   -2.1946 C   0  0  0  0  0
    4.8481    2.5075   -2.3989 C   0  0  0  0  0
    7.6322    5.2501   -1.7491 S   0  0  0  0  0
    6.6708    6.2823   -0.6589 C   0  0  0  0  0
    7.0902    6.4603    0.6644 C   0  0  0  0  0
    6.3422    7.2482    1.5421 C   0  0  0  0  0
    5.1754    7.8700    1.0994 C   0  0  0  0  0
    4.7615    7.7144   -0.2227 C   0  0  0  0  0
    5.5114    6.9301   -1.1017 C   0  0  0  0  0
    4.9692    1.2360    0.7423 N   0  0  0  0  0
    4.5084   -0.1344    0.4926 C   0  0  0  0  0
    5.3603    1.4247    2.1390 C   0  0  0  0  0
    1.4949   -1.8640    0.6623 H   0  0  0  0  0
    3.0666   -2.3615    1.3058 H   0  0  0  0  0
    2.8477   -2.1743   -0.4428 H   0  0  0  0  0
    2.7123    0.0418    1.6559 H   0  0  0  0  0
    1.3217    0.9254    0.1257 H   0  0  0  0  0
    1.8795   -0.0363   -1.2088 H   0  0  0  0  0
    2.2907    2.6085   -1.0101 H   0  0  0  0  0
    3.3830    2.5679    1.1385 H   0  0  0  0  0
    5.5753    3.8297    0.6045 H   0  0  0  0  0
    4.1017    4.4196   -0.1615 H   0  0  0  0  0
    7.2718    3.6887   -4.0770 H   0  0  0  0  0
    5.7649    1.7265   -5.5922 H   0  0  0  0  0
    3.7590    0.2696   -5.3122 H   0  0  0  0  0
    2.4745    0.2480   -3.2341 H   0  0  0  0  0
    7.9938    5.9747    1.0237 H   0  0  0  0  0
    6.6694    7.3731    2.5710 H   0  0  0  0  0
    4.5899    8.4781    1.7848 H   0  0  0  0  0
    3.8531    8.1988   -0.5696 H   0  0  0  0  0
    5.1738    6.8098   -2.1281 H   0  0  0  0  0
    4.8037   -0.4190   -0.5254 H   0  0  0  0  0
    5.0352   -0.8437    1.1442 H   0  0  0  0  0
    5.7788    2.4220    2.3081 H   0  0  0  0  0
    6.1483    0.7151    2.4161 H   0  0  0  0  0
    4.5176    1.2876    2.8254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 29  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 14  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL435263

>  <PubChem CID>
11725336

>  <Formula>
C22H24N2S

>  <Molecular Weight>
348.508000

>  <IUPAC Name>
(6aR,9R,10aR)-7,9-dimethyl-5-phenylsulfanyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1CC2C(CC3=C(NC4=CC=CC2=C34)SC5=CC=CC=C5)N(C1)C

>  <Isomeric SMILES>
C[C@@H]1C[C@H]2[C@@H](CC3=C(NC4=CC=CC2=C34)SC5=CC=CC=C5)N(C1)C

>  <InChI Std. ID>
InChI=1S/C22H24N2S/c1-14-11-17-16-9-6-10-19-21(16)18(12-20(17)24(2)13-14)22(23-19)25-15-7-4-3-5-8-15/h3-10,14,17,20,23H,11-13H2,1-2H3/t14-,17-,20-/m1/s1

>  <InChI Key>
FVVUBLWTATZKEN-WIBUTAKZSA-N

