
 NITD609

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.8158   -0.2449    0.1892 C   0  0  0  0  0
    2.3421   -0.3265    0.1353 C   0  0  0  0  0
    2.7787   -1.6566   -0.5450 C   0  0  0  0  0
    4.1891   -1.5831   -1.0268 C   0  0  0  0  0
    4.8583   -0.3785   -1.1182 C   0  0  0  0  0
    4.3298    0.9420   -0.6565 C   0  0  0  0  0
    2.8506    0.8851   -0.5381 N   0  0  0  0  0
    4.9954    1.4427    0.6121 C   0  0  0  0  0
    5.4895    2.7325    0.4073 C   0  0  0  0  0
    6.1192    3.4555    1.4001 C   0  0  0  0  0
    6.2757    2.8395    2.6458 C   0  0  0  0  0
    5.8164    1.5283    2.8554 C   0  0  0  0  0
    5.1746    0.8174    1.8395 C   0  0  0  0  0
    6.0528    0.7826    4.3884 Cl  0  0  0  0  0
    5.2948    3.1225   -0.9075 N   0  0  0  0  0
    4.6929    2.1105   -1.6589 C   0  0  0  0  0
    4.5146    2.1743   -2.8669 O   0  0  0  0  0
    6.0835   -0.6168   -1.6806 N   0  0  0  0  0
    6.2453   -1.9723   -1.8871 C   0  0  0  0  0
    7.3370   -2.6797   -2.4106 C   0  0  0  0  0
    7.2205   -4.0708   -2.4985 C   0  0  0  0  0
    6.0584   -4.7178   -2.0873 C   0  0  0  0  0
    4.9712   -4.0035   -1.5815 C   0  0  0  0  0
    5.0662   -2.6034   -1.4765 C   0  0  0  0  0
    5.9580   -6.0539   -2.1668 F   0  0  0  0  0
    8.5462   -4.9781   -3.1255 Cl  0  0  0  0  0
    0.4879    0.6562    0.7200 H   0  0  0  0  0
    0.4020   -1.1100    0.7183 H   0  0  0  0  0
    0.3793   -0.2224   -0.8157 H   0  0  0  0  0
    2.6983   -0.3327    1.1715 H   0  0  0  0  0
    2.1347   -1.8698   -1.4074 H   0  0  0  0  0
    2.6648   -2.4834    0.1662 H   0  0  0  0  0
    2.5205    1.7270   -0.0720 H   0  0  0  0  0
    6.4906    4.4601    1.2302 H   0  0  0  0  0
    6.7692    3.3761    3.4530 H   0  0  0  0  0
    4.8385   -0.2017    2.0027 H   0  0  0  0  0
    5.6062    3.9886   -1.3216 H   0  0  0  0  0
    6.7765    0.0838   -1.9108 H   0  0  0  0  0
    8.2380   -2.1693   -2.7341 H   0  0  0  0  0
    4.0761   -4.5321   -1.2712 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 16  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
NITD609

>  <PubChem CID>
44469321

>  <Formula>
C19H14Cl2FN3O

>  <Molecular Weight>
390.239000

>  <IUPAC Name>
(3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1CC2=C(C3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl

>  <Isomeric SMILES>
C[C@H]1CC2=C([C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl

>  <InChI Std. ID>
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1

>  <InChI Key>
CKLPLPZSUQEDRT-WPCRTTGESA-N

