
 Skf-83959

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.7046   -1.1608    0.5394 C   0  0  0  0  0
    2.1549   -0.8364    0.3317 C   0  0  0  0  0
    2.6460    0.4465    0.5831 C   0  0  0  0  0
    3.9903    0.7340    0.3660 C   0  0  0  0  0
    4.8493   -0.2557   -0.1145 C   0  0  0  0  0
    4.3858   -1.5557   -0.3884 C   0  0  0  0  0
    3.0301   -1.8279   -0.1425 C   0  0  0  0  0
    5.3803   -2.6057   -0.8904 C   0  0  0  0  0
    6.0964   -2.2570   -2.2315 C   0  0  0  0  0
    5.2546   -2.0871   -3.4279 N   0  0  0  0  0
    4.7209   -3.3711   -3.9063 C   0  0  0  0  0
    3.6427   -3.9450   -2.9873 C   0  0  0  0  0
    4.1733   -4.7270   -1.8008 C   0  0  0  0  0
    3.8684   -6.1021   -1.6343 C   0  0  0  0  0
    4.2872   -6.7840   -0.4873 C   0  0  0  0  0
    4.9992   -6.1227    0.5043 C   0  0  0  0  0
    5.3262   -4.7839    0.3593 C   0  0  0  0  0
    4.9393   -4.0710   -0.7985 C   0  0  0  0  0
    5.3643   -6.8379    1.6124 O   0  0  0  0  0
    4.0040   -8.1132   -0.2979 O   0  0  0  0  0
    2.9806   -6.9938   -2.8313 Cl  0  0  0  0  0
    6.0262   -1.4453   -4.4970 C   0  0  0  0  0
    0.1634   -0.3167    0.9790 H   0  0  0  0  0
    0.6003   -2.0139    1.2172 H   0  0  0  0  0
    0.2341   -1.4017   -0.4191 H   0  0  0  0  0
    1.9861    1.2294    0.9484 H   0  0  0  0  0
    4.3710    1.7314    0.5680 H   0  0  0  0  0
    5.8946    0.0009   -0.2700 H   0  0  0  0  0
    2.6244   -2.8209   -0.3205 H   0  0  0  0  0
    6.2028   -2.5297   -0.1592 H   0  0  0  0  0
    6.6343   -1.3138   -2.0643 H   0  0  0  0  0
    6.8772   -3.0061   -2.4276 H   0  0  0  0  0
    5.5200   -4.1023   -4.0867 H   0  0  0  0  0
    4.2338   -3.1950   -4.8750 H   0  0  0  0  0
    2.9740   -3.1516   -2.6345 H   0  0  0  0  0
    2.9940   -4.5657   -3.6117 H   0  0  0  0  0
    5.8863   -4.2771    1.1417 H   0  0  0  0  0
    5.8111   -6.2363    2.2335 H   0  0  0  0  0
    4.3945   -8.3341    0.5706 H   0  0  0  0  0
    6.3838   -0.4599   -4.1773 H   0  0  0  0  0
    5.3972   -1.2720   -5.3777 H   0  0  0  0  0
    6.8905   -2.0467   -4.8012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
Skf-83959

>  <PubChem CID>
133538

>  <Formula>
C18H20ClNO2

>  <Molecular Weight>
317.813000

>  <IUPAC Name>
9-chloro-3-methyl-5-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol

>  <XlogP>
3.600

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=CC(=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C

>  <Isomeric SMILES>
CC1=CC=CC(=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C

>  <InChI Std. ID>
InChI=1S/C18H20ClNO2/c1-11-4-3-5-12(8-11)15-10-20(2)7-6-13-14(15)9-16(21)18(22)17(13)19/h3-5,8-9,15,21-22H,6-7,10H2,1-2H3

>  <InChI Key>
JXMYTVOBSFOHAF-UHFFFAOYSA-N

