
 CHEMBL311229

 59 63  0  0  0  0  0  0  0  0999 V2000
    6.6915    5.7112    7.0907 C   0  0  0  0  0
    6.2950    4.4303    6.4181 C   0  0  0  0  0
    6.2599    4.3497    5.0170 C   0  0  0  0  0
    5.8529    3.1801    4.3357 C   0  0  0  0  0
    5.4958    2.0692    5.1174 C   0  0  0  0  0
    5.4927    2.1577    6.5177 C   0  0  0  0  0
    5.8887    3.3268    7.1648 C   0  0  0  0  0
    5.0677    0.8519    4.6560 O   0  0  0  0  0
    5.8695    0.3235    3.6007 C   0  0  0  0  0
    5.2919    0.7481    2.2637 C   0  0  0  0  0
    5.5279    2.1972    2.0046 C   0  0  0  0  0
    5.7798    3.2451    2.8700 C   0  0  0  0  0
    5.9774    4.4650    2.2276 N   0  0  0  0  0
    5.8414    4.3580    0.9305 C   0  0  0  0  0
    5.4838    2.7735    0.3845 S   0  0  0  0  0
    5.9486    5.3790    0.0547 N   0  0  0  0  0
    6.4030    6.6863    0.4784 C   0  0  0  0  0
    5.2924    7.7411    0.3116 C   0  0  0  0  0
    4.0091    7.4174    1.0895 C   0  0  0  0  0
    4.2112    7.4944    2.5977 C   0  0  0  0  0
    4.7880    8.7746    3.0157 N   0  0  0  0  0
    5.9549    9.2389    2.2692 C   0  0  0  0  0
    5.7802    9.1294    0.7540 C   0  0  0  0  0
    4.6477    9.2545    4.3247 C   0  0  0  0  0
    5.4465   10.0689    4.8000 O   0  0  0  0  0
    3.4792    8.7019    5.1736 C   0  0  0  0  0
    3.3534    9.4034    6.5235 C   0  0  0  0  0
    1.8823    9.2734    6.8238 C   0  0  0  0  0
    1.2789    9.4376    5.4508 C   0  0  0  0  0
    2.1984    8.8376    4.5339 O   0  0  0  0  0
    7.0299    5.5297    8.1161 H   0  0  0  0  0
    5.8399    6.3980    7.1190 H   0  0  0  0  0
    7.5182    6.1893    6.5549 H   0  0  0  0  0
    6.5471    5.2307    4.4424 H   0  0  0  0  0
    5.1806    1.2998    7.1085 H   0  0  0  0  0
    5.8761    3.3658    8.2512 H   0  0  0  0  0
    5.8058   -0.7676    3.6825 H   0  0  0  0  0
    6.9307    0.5842    3.7154 H   0  0  0  0  0
    4.2117    0.5575    2.2433 H   0  0  0  0  0
    5.7566    0.1447    1.4747 H   0  0  0  0  0
    5.8598    5.2053   -0.9383 H   0  0  0  0  0
    7.2543    6.9674   -0.1537 H   0  0  0  0  0
    6.7904    6.6727    1.5031 H   0  0  0  0  0
    5.0355    7.7910   -0.7552 H   0  0  0  0  0
    3.6170    6.4326    0.8142 H   0  0  0  0  0
    3.2367    8.1438    0.8023 H   0  0  0  0  0
    3.2511    7.3117    3.0806 H   0  0  0  0  0
    4.8874    6.7122    2.9524 H   0  0  0  0  0
    6.1645   10.2846    2.5236 H   0  0  0  0  0
    6.8171    8.6530    2.6085 H   0  0  0  0  0
    5.0428    9.8768    0.4330 H   0  0  0  0  0
    6.7217    9.3842    0.2536 H   0  0  0  0  0
    3.6580    7.6326    5.3421 H   0  0  0  0  0
    3.6149   10.4663    6.4501 H   0  0  0  0  0
    3.9925    8.9561    7.2910 H   0  0  0  0  0
    1.6709    8.2704    7.2117 H   0  0  0  0  0
    1.5136   10.0083    7.5437 H   0  0  0  0  0
    0.3009    8.9571    5.3593 H   0  0  0  0  0
    1.1766   10.4945    5.1814 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL311229

>  <PubChem CID>
9867212

>  <Formula>
C23H29N3O3S

>  <Molecular Weight>
427.563000

>  <IUPAC Name>
[4-[[(9-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)amino]methyl]piperidin-1-yl]-[(2R)-oxolan-2-yl]methanone

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1)OCCC3=C2N=C(S3)NCC4CCN(CC4)C(=O)C5CCCO5

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)OCCC3=C2N=C(S3)NCC4CCN(CC4)C(=O)[C@H]5CCCO5

>  <InChI Std. ID>
InChI=1S/C23H29N3O3S/c1-15-4-5-18-17(13-15)21-20(8-12-29-18)30-23(25-21)24-14-16-6-9-26(10-7-16)22(27)19-3-2-11-28-19/h4-5,13,16,19H,2-3,6-12,14H2,1H3,(H,24,25)/t19-/m1/s1

>  <InChI Key>
PQAHPKKBCMEGKW-LJQANCHMSA-N

