
 prochlorperazine

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.4819   -3.5492   -7.3031 C   0  0  0  0  0
    3.5570   -3.1786   -6.3832 N   0  0  0  0  0
    4.4054   -2.1146   -6.9559 C   0  0  0  0  0
    3.7882   -0.6961   -6.9096 C   0  0  0  0  0
    3.3391   -0.2656   -5.5673 N   0  0  0  0  0
    2.4389   -1.3145   -5.0321 C   0  0  0  0  0
    3.0189   -2.7520   -5.0751 C   0  0  0  0  0
    4.4486   -0.0064   -4.6328 C   0  0  0  0  0
    5.3194    1.1889   -5.0373 C   0  0  0  0  0
    6.4285    1.4219   -4.0002 C   0  0  0  0  0
    7.3325    2.5205   -4.4115 N   0  0  0  0  0
    8.4746    2.1698   -5.1924 C   0  0  0  0  0
    8.6187    0.8984   -5.7967 C   0  0  0  0  0
    9.7275    0.5528   -6.5799 C   0  0  0  0  0
   10.7392    1.4728   -6.7907 C   0  0  0  0  0
   10.6348    2.7335   -6.2158 C   0  0  0  0  0
    9.5198    3.0862   -5.4282 C   0  0  0  0  0
    9.5623    4.7255   -4.7456 S   0  0  0  0  0
    7.9248    4.9027   -4.0817 C   0  0  0  0  0
    7.0094    3.8354   -3.9630 C   0  0  0  0  0
    5.7529    4.1524   -3.3968 C   0  0  0  0  0
    5.4335    5.4433   -2.9628 C   0  0  0  0  0
    6.3503    6.4725   -3.0814 C   0  0  0  0  0
    7.5930    6.2004   -3.6414 C   0  0  0  0  0
    3.8853    5.7558   -2.2775 Cl  0  0  0  0  0
    1.9014   -4.3831   -6.8931 H   0  0  0  0  0
    2.8987   -3.9020   -8.2534 H   0  0  0  0  0
    1.7924   -2.7265   -7.5174 H   0  0  0  0  0
    4.6738   -2.3609   -7.9909 H   0  0  0  0  0
    5.3566   -2.1091   -6.4089 H   0  0  0  0  0
    4.4901    0.0227   -7.3435 H   0  0  0  0  0
    2.9194   -0.6639   -7.5804 H   0  0  0  0  0
    2.1444   -1.0700   -4.0038 H   0  0  0  0  0
    1.5069   -1.2889   -5.6117 H   0  0  0  0  0
    3.8309   -2.8270   -4.3409 H   0  0  0  0  0
    2.2561   -3.4614   -4.7303 H   0  0  0  0  0
    5.0829   -0.8897   -4.4992 H   0  0  0  0  0
    4.0223    0.2236   -3.6472 H   0  0  0  0  0
    4.6933    2.0822   -5.1417 H   0  0  0  0  0
    5.7740    1.0215   -6.0176 H   0  0  0  0  0
    6.9927    0.4963   -3.8269 H   0  0  0  0  0
    5.9952    1.6103   -3.0097 H   0  0  0  0  0
    7.8608    0.1289   -5.6960 H   0  0  0  0  0
    9.7893   -0.4369   -7.0257 H   0  0  0  0  0
   11.6030    1.2158   -7.3972 H   0  0  0  0  0
   11.4356    3.4512   -6.3841 H   0  0  0  0  0
    4.9733    3.4058   -3.2926 H   0  0  0  0  0
    6.1106    7.4779   -2.7479 H   0  0  0  0  0
    8.3128    7.0118   -3.7350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
prochlorperazine

>  <PubChem CID>
4917

>  <Formula>
C20H24ClN3S

>  <Molecular Weight>
373.943000

>  <IUPAC Name>
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

>  <Isomeric SMILES>
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

>  <InChI Key>
WIKYUJGCLQQFNW-UHFFFAOYSA-N

