
 CHEMBL1258403

 49 52  0  0  0  0  0  0  0  0999 V2000
    1.9092    0.7888   -1.9406 C   0  0  0  0  0
    2.5372   -0.1604   -0.9370 C   0  0  0  0  0
    3.2906    0.5883    0.1564 C   0  0  0  0  0
    2.7179    0.7714    1.2347 O   0  0  0  0  0
    4.5411    1.1460   -0.1217 N   0  0  0  0  0
    5.1060    2.0453    0.9188 C   0  0  0  0  0
    6.1553    2.9123    0.4510 O   0  0  0  0  0
    5.7116    3.7301   -0.5559 C   0  0  0  0  0
    5.6169    3.2152   -1.8368 C   0  0  0  0  0
    5.8374    1.7992   -2.1208 C   0  0  0  0  0
    6.5661    1.4030   -3.2577 C   0  0  0  0  0
    6.8256    0.0560   -3.5148 C   0  0  0  0  0
    6.3608   -0.9190   -2.6402 C   0  0  0  0  0
    5.6166   -0.5504   -1.5205 C   0  0  0  0  0
    5.3318    0.7995   -1.2601 C   0  0  0  0  0
    5.3531    4.0567   -2.8531 N   0  0  0  0  0
    5.1889    5.3857   -2.5729 N   0  0  0  0  0
    5.3040    5.8222   -1.2959 C   0  0  0  0  0
    5.5804    5.0331   -0.2472 N   0  0  0  0  0
    5.1317    7.5585   -0.9962 S   0  0  0  0  0
    6.8528    8.0203   -1.2878 C   0  0  0  0  0
    5.7422    1.2436    2.0583 C   0  0  0  0  0
    5.2881    1.3588    3.3873 C   0  0  0  0  0
    5.8815    0.5830    4.3932 C   0  0  0  0  0
    6.9308   -0.2909    4.0961 C   0  0  0  0  0
    7.4041   -0.3826    2.7947 C   0  0  0  0  0
    6.8257    0.3806    1.7850 C   0  0  0  0  0
    8.7078   -1.4419    2.4257 Cl  0  0  0  0  0
    4.2849    2.2633    3.6071 O   0  0  0  0  0
    3.7754    2.3811    4.9293 C   0  0  0  0  0
    1.3980    0.2236   -2.7268 H   0  0  0  0  0
    2.6529    1.4357   -2.4141 H   0  0  0  0  0
    1.1702    1.4328   -1.4530 H   0  0  0  0  0
    3.1596   -0.8958   -1.4437 H   0  0  0  0  0
    1.7463   -0.7446   -0.4501 H   0  0  0  0  0
    4.2915    2.6767    1.2966 H   0  0  0  0  0
    6.9529    2.1526   -3.9475 H   0  0  0  0  0
    7.4023   -0.2280   -4.3921 H   0  0  0  0  0
    6.5795   -1.9680   -2.8270 H   0  0  0  0  0
    5.2881   -1.3286   -0.8343 H   0  0  0  0  0
    6.9631    9.1008   -1.1610 H   0  0  0  0  0
    7.1573    7.7593   -2.3055 H   0  0  0  0  0
    7.5129    7.5192   -0.5741 H   0  0  0  0  0
    5.5519    0.6380    5.4257 H   0  0  0  0  0
    7.3777   -0.8855    4.8884 H   0  0  0  0  0
    7.2283    0.3118    0.7782 H   0  0  0  0  0
    2.9685    3.1199    4.9124 H   0  0  0  0  0
    4.5466    2.7475    5.6152 H   0  0  0  0  0
    3.3521    1.4334    5.2783 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  8 19  1  0  0  0
  8  9  2  0  0  0
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  9 16  1  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1258403

>  <PubChem CID>
6402208

>  <Formula>
C21H19ClN4O3S

>  <Molecular Weight>
442.918000

>  <IUPAC Name>
1-[(6S)-6-(5-chloro-2-methoxyphenyl)-3-methylsulfanyl-6H-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-7-yl]propan-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(=O)N1C(OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=C(C=CC(=C4)Cl)OC

>  <Isomeric SMILES>
CCC(=O)N1[C@@H](OC2=C(C3=CC=CC=C31)N=NC(=N2)SC)C4=C(C=CC(=C4)Cl)OC

>  <InChI Std. ID>
InChI=1S/C21H19ClN4O3S/c1-4-17(27)26-15-8-6-5-7-13(15)18-19(23-21(30-3)25-24-18)29-20(26)14-11-12(22)9-10-16(14)28-2/h5-11,20H,4H2,1-3H3/t20-/m0/s1

>  <InChI Key>
ARAZRORIKVPFFZ-FQEVSTJZSA-N

