
 Ibipinabant

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.8424   -1.0111   -0.2984 C   0  0  0  0  0
    4.1709   -0.4414   -0.3883 N   0  0  0  0  0
    4.5251    0.5643    0.3236 C   0  0  0  0  0
    3.7016    1.3614    1.1241 N   0  0  0  0  0
    2.3479    2.2186    0.6665 S   0  0  0  0  0
    1.2440    1.3280    0.3892 O   0  0  0  0  0
    2.1999    3.2708    1.6548 O   0  0  0  0  0
    2.7987    3.0210   -0.8618 C   0  0  0  0  0
    3.2934    4.3309   -0.8283 C   0  0  0  0  0
    3.5198    5.0192   -2.0238 C   0  0  0  0  0
    3.2473    4.4003   -3.2430 C   0  0  0  0  0
    2.7456    3.0991   -3.2794 C   0  0  0  0  0
    2.5103    2.4091   -2.0860 C   0  0  0  0  0
    3.5105    5.2564   -4.7121 Cl  0  0  0  0  0
    5.8451    0.9572    0.4299 N   0  0  0  0  0
    6.9151    0.1564   -0.1587 C   0  0  0  0  0
    8.1538    1.0264    0.0399 C   0  0  0  0  0
    7.6427    1.8840    1.1789 C   0  0  0  0  0
    6.3471    1.8793    1.3345 N   0  0  0  0  0
    8.5585    2.6982    2.0146 C   0  0  0  0  0
    9.8913    2.3187    2.2213 C   0  0  0  0  0
   10.7220    3.0912    3.0404 C   0  0  0  0  0
   10.2249    4.2447    3.6443 C   0  0  0  0  0
    8.9011    4.6302    3.4424 C   0  0  0  0  0
    8.0652    3.8531    2.6337 C   0  0  0  0  0
   11.2500    5.1918    4.6491 Cl  0  0  0  0  0
    8.4983    1.8415   -1.1949 C   0  0  0  0  0
    7.5882    2.7574   -1.7509 C   0  0  0  0  0
    7.9015    3.4659   -2.9099 C   0  0  0  0  0
    9.1316    3.2723   -3.5302 C   0  0  0  0  0
   10.0480    2.3708   -2.9904 C   0  0  0  0  0
    9.7350    1.6582   -1.8305 C   0  0  0  0  0
    2.9125   -2.0857   -0.4990 H   0  0  0  0  0
    2.1803   -0.5923   -1.0577 H   0  0  0  0  0
    2.4016   -0.9171    0.6979 H   0  0  0  0  0
    4.2787    1.9511    1.7261 H   0  0  0  0  0
    3.4728    4.8351    0.1193 H   0  0  0  0  0
    3.8851    6.0434   -1.9965 H   0  0  0  0  0
    2.5145    2.6249   -4.2304 H   0  0  0  0  0
    2.0803    1.4122   -2.1242 H   0  0  0  0  0
    6.7284   -0.0941   -1.2085 H   0  0  0  0  0
    7.0157   -0.7767    0.4101 H   0  0  0  0  0
    8.9971    0.4004    0.3461 H   0  0  0  0  0
   10.3053    1.4173    1.7803 H   0  0  0  0  0
   11.7521    2.7854    3.2085 H   0  0  0  0  0
    8.5126    5.5299    3.9123 H   0  0  0  0  0
    7.0322    4.1611    2.4864 H   0  0  0  0  0
    6.6142    2.9262   -1.2953 H   0  0  0  0  0
    7.1806    4.1632   -3.3305 H   0  0  0  0  0
    9.3735    3.8206   -4.4367 H   0  0  0  0  0
   11.0059    2.2187   -3.4811 H   0  0  0  0  0
   10.4649    0.9531   -1.4393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  8  1  0  0  0
  5  7  2  0  0  0
  5  6  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 40  1  0  0  0
 15 16  1  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 27  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 47  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 48  1  0  0  0
 29 30  2  0  0  0
 29 49  1  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
Ibipinabant

>  <PubChem CID>
9826744

>  <Formula>
C23H20Cl2N4O2S

>  <Molecular Weight>
487.399000

>  <IUPAC Name>
(4S)-5-(4-chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2CC(C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CN=C(NS(=O)(=O)C1=CC=C(C=C1)Cl)N2C[C@@H](C(=N2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1

>  <InChI Key>
AXJQVVLKUYCICH-OAQYLSRUSA-N

