
 SERTINDOLE

 57 61  0  0  0  0  0  0  0  0999 V2000
    0.7212    1.2137   -0.0605 C   0  0  0  0  0
   -0.7970    1.1569    0.1007 C   0  0  0  0  0
   -1.3975   -0.0012   -0.5830 N   0  0  0  0  0
   -0.7583   -1.2731   -0.1955 C   0  0  0  0  0
    0.7726   -1.2688   -0.1990 C   0  0  0  0  0
    1.3944   -0.0478    0.4852 C   0  0  0  0  0
    1.4092   -0.0691    2.0036 C   0  0  0  0  0
    0.5574   -0.7251    2.8675 C   0  0  0  0  0
    0.8340   -0.3817    4.1780 N   0  0  0  0  0
    1.9829    0.4114    4.1783 C   0  0  0  0  0
    2.3319    0.6413    2.8381 C   0  0  0  0  0
    3.4476    1.4601    2.5505 C   0  0  0  0  0
    4.2060    1.9894    3.5945 C   0  0  0  0  0
    3.8864    1.7132    4.9153 C   0  0  0  0  0
    2.7816    0.9145    5.2270 C   0  0  0  0  0
    5.5715    2.9750    3.2358 Cl  0  0  0  0  0
    0.0282   -0.7817    5.2915 C   0  0  0  0  0
   -0.7125   -1.9759    5.2269 C   0  0  0  0  0
   -1.5202   -2.3654    6.2983 C   0  0  0  0  0
   -1.5979   -1.5613    7.4269 C   0  0  0  0  0
   -0.8894   -0.3691    7.5017 C   0  0  0  0  0
   -0.0792    0.0265    6.4324 C   0  0  0  0  0
   -2.3738   -1.9356    8.4521 F   0  0  0  0  0
   -2.8415   -0.0994   -0.2509 C   0  0  0  0  0
   -3.7365    1.0678   -0.7106 C   0  0  0  0  0
   -5.0964    0.9342   -0.2082 N   0  0  0  0  0
   -6.0309   -0.0462   -0.7156 C   0  0  0  0  0
   -7.2462    0.1343    0.1858 C   0  0  0  0  0
   -6.7027    0.7754    1.3486 N   0  0  0  0  0
   -5.4553    1.3190    1.0836 C   0  0  0  0  0
   -4.8058    1.9878    1.8669 O   0  0  0  0  0
    0.9650    1.3210   -1.1261 H   0  0  0  0  0
    1.1071    2.1111    0.4372 H   0  0  0  0  0
   -1.1923    2.0810   -0.3351 H   0  0  0  0  0
   -1.0581    1.1661    1.1662 H   0  0  0  0  0
   -1.1157   -1.5968    0.7857 H   0  0  0  0  0
   -1.0869   -2.0512   -0.8967 H   0  0  0  0  0
    1.1434   -2.1972    0.2525 H   0  0  0  0  0
    1.1060   -1.2811   -1.2458 H   0  0  0  0  0
    2.4485   -0.0236    0.1736 H   0  0  0  0  0
   -0.2983   -1.3433    2.6537 H   0  0  0  0  0
    3.7229    1.6626    1.5197 H   0  0  0  0  0
    4.4988    2.1107    5.7212 H   0  0  0  0  0
    2.5747    0.6819    6.2663 H   0  0  0  0  0
   -0.6535   -2.6403    4.3685 H   0  0  0  0  0
   -2.0858   -3.2913    6.2586 H   0  0  0  0  0
   -0.9856    0.2558    8.3841 H   0  0  0  0  0
    0.4025    0.9976    6.4938 H   0  0  0  0  0
   -2.9647   -0.2376    0.8329 H   0  0  0  0  0
   -3.2367   -1.0106   -0.7198 H   0  0  0  0  0
   -3.7752    1.1266   -1.8035 H   0  0  0  0  0
   -3.3529    2.0209   -0.3314 H   0  0  0  0  0
   -5.5988   -1.0448   -0.5826 H   0  0  0  0  0
   -6.2476    0.1277   -1.7731 H   0  0  0  0  0
   -7.9830    0.8092   -0.2597 H   0  0  0  0  0
   -7.7247   -0.8105    0.4575 H   0  0  0  0  0
   -7.2026    1.0382    2.1880 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
SERTINDOLE

>  <PubChem CID>
60149

>  <Formula>
C24H26ClFN4O

>  <Molecular Weight>
440.947000

>  <IUPAC Name>
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]imidazolidin-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O

>  <Isomeric SMILES>
C1CN(CCC1C2=CN(C3=C2C=C(C=C3)Cl)C4=CC=C(C=C4)F)CCN5CCNC5=O

>  <InChI Std. ID>
InChI=1S/C24H26ClFN4O/c25-18-1-6-23-21(15-18)22(16-30(23)20-4-2-19(26)3-5-20)17-7-10-28(11-8-17)13-14-29-12-9-27-24(29)31/h1-6,15-17H,7-14H2,(H,27,31)

>  <InChI Key>
GZKLJWGUPQBVJQ-UHFFFAOYSA-N

