
 quetiapine

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.8413    1.2514   -0.0881 C   0  0  0  0  0
   -0.7044    1.2228    0.0144 C   0  0  0  0  0
   -1.2546    0.0779   -0.7379 N   0  0  0  0  0
   -0.6346   -1.2037   -0.3385 C   0  0  0  0  0
    0.9024   -1.1173   -0.4461 C   0  0  0  0  0
    1.5315   -0.0037    0.3007 N   0  0  0  0  0
    1.4998   -0.1864    1.7632 C   0  0  0  0  0
    2.2978   -1.3977    2.2720 C   0  0  0  0  0
    2.2718   -1.4006    3.7043 O   0  0  0  0  0
    2.9515   -2.5487    4.2313 C   0  0  0  0  0
    2.8752   -2.4878    5.7524 C   0  0  0  0  0
    1.5102   -2.5145    6.1673 O   0  0  0  0  0
   -2.5727    0.0640   -1.2187 C   0  0  0  0  0
   -3.2051   -1.0806   -1.2552 N   0  0  0  0  0
   -4.5027   -1.2556   -1.7640 C   0  0  0  0  0
   -4.6798   -2.2934   -2.6879 C   0  0  0  0  0
   -5.9397   -2.5899   -3.2099 C   0  0  0  0  0
   -7.0493   -1.8580   -2.7973 C   0  0  0  0  0
   -6.8974   -0.8316   -1.8637 C   0  0  0  0  0
   -5.6309   -0.5278   -1.3434 C   0  0  0  0  0
   -5.4762    0.8617   -0.2235 S   0  0  0  0  0
   -4.3994    1.8292   -1.2690 C   0  0  0  0  0
   -4.8511    3.0800   -1.7115 C   0  0  0  0  0
   -4.0911    3.8303   -2.6125 C   0  0  0  0  0
   -2.8797    3.3346   -3.0884 C   0  0  0  0  0
   -2.4153    2.0961   -2.6468 C   0  0  0  0  0
   -3.1632    1.3498   -1.7227 C   0  0  0  0  0
    1.1118    1.4668   -1.1310 H   0  0  0  0  0
    1.2341    2.0935    0.4951 H   0  0  0  0  0
   -1.0769    2.1806   -0.3585 H   0  0  0  0  0
   -1.0195    1.1521    1.0622 H   0  0  0  0  0
   -0.9413   -1.4595    0.6830 H   0  0  0  0  0
   -0.9596   -2.0186   -0.9959 H   0  0  0  0  0
    1.3460   -2.0784   -0.1676 H   0  0  0  0  0
    1.1613   -0.9868   -1.5060 H   0  0  0  0  0
    0.4759   -0.2493    2.1510 H   0  0  0  0  0
    1.9359    0.7038    2.2374 H   0  0  0  0  0
    3.3371   -1.3397    1.9288 H   0  0  0  0  0
    1.8513   -2.3312    1.9157 H   0  0  0  0  0
    3.9960   -2.5461    3.9027 H   0  0  0  0  0
    2.4487   -3.4525    3.8690 H   0  0  0  0  0
    3.3174   -1.5606    6.1294 H   0  0  0  0  0
    3.3900   -3.3401    6.2038 H   0  0  0  0  0
    1.0622   -1.8445    5.6151 H   0  0  0  0  0
   -3.8163   -2.8770   -2.9978 H   0  0  0  0  0
   -6.0511   -3.3948   -3.9315 H   0  0  0  0  0
   -8.0323   -2.0848   -3.2029 H   0  0  0  0  0
   -7.7704   -0.2615   -1.5558 H   0  0  0  0  0
   -5.8087    3.4697   -1.3735 H   0  0  0  0  0
   -4.4564    4.7957   -2.9548 H   0  0  0  0  0
   -2.2961    3.9112   -3.8017 H   0  0  0  0  0
   -1.4683    1.7098   -3.0153 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 27  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
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 17 18  2  0  0  0
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 20 21  1  0  0  0
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 26 52  1  0  0  0
M  END

>  <Chemical Name>
quetiapine

>  <PubChem CID>
5002

>  <Formula>
C21H25N3O2S

>  <Molecular Weight>
383.510000

>  <IUPAC Name>
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42

>  <Isomeric SMILES>
C1CN(CCN1CCOCCO)C2=NC3=CC=CC=C3SC4=CC=CC=C42

>  <InChI Std. ID>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

>  <InChI Key>
URKOMYMAXPYINW-UHFFFAOYSA-N

