
 BAS 09530603

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.2316    7.4714   -7.3974 C   0  0  0  0  0
    0.8524    8.2816   -6.2649 C   0  0  0  0  0
    1.1198    7.4713   -5.0660 N   0  0  0  0  0
    1.4557    8.3592   -3.9235 C   0  0  0  0  0
    1.7647    7.5537   -2.6496 C   0  0  0  0  0
    2.8732    6.6309   -2.8898 N   0  0  0  0  0
    2.6318    5.7317   -4.0159 C   0  0  0  0  0
    2.2281    6.5103   -5.2867 C   0  0  0  0  0
    3.9285    6.3594   -2.0245 C   0  0  0  0  0
    4.5864    5.3245   -2.1358 O   0  0  0  0  0
    4.2598    7.2826   -0.9522 C   0  0  0  0  0
    4.2801    8.6673   -0.9154 C   0  0  0  0  0
    3.9425    9.6208   -1.8402 N   0  0  0  0  0
    3.9862   10.8676   -1.4608 C   0  0  0  0  0
    4.4636   11.3233   -0.1187 C   0  0  0  0  0
    4.8233   10.3575    0.7459 C   0  0  0  0  0
    4.7280    9.0218    0.3655 N   0  0  0  0  0
    5.0034    7.9306    1.1193 N   0  0  0  0  0
    4.7640    6.9008    0.3093 C   0  0  0  0  0
    5.3120   10.6261    2.1245 C   0  0  0  0  0
    6.6664   10.5259    2.1887 F   0  0  0  0  0
    5.0244   11.9081    2.4975 F   0  0  0  0  0
    3.5242   11.9244   -2.4049 C   0  0  0  0  0
    3.7241   11.7393   -3.7774 C   0  0  0  0  0
    3.2435   12.6803   -4.6917 C   0  0  0  0  0
    2.5446   13.8089   -4.2469 C   0  0  0  0  0
    2.3524   13.9948   -2.8734 C   0  0  0  0  0
    2.8305   13.0545   -1.9561 C   0  0  0  0  0
    2.0361   14.8171   -5.2354 C   0  0  0  0  0
   -0.0527    8.1374   -8.2189 H   0  0  0  0  0
   -0.6715    6.9512   -7.0607 H   0  0  0  0  0
    0.9280    6.7314   -7.8027 H   0  0  0  0  0
    0.1369    9.0739   -6.0115 H   0  0  0  0  0
    1.7637    8.7786   -6.6206 H   0  0  0  0  0
    0.6099    9.0243   -3.7142 H   0  0  0  0  0
    2.3200    8.9857   -4.1786 H   0  0  0  0  0
    1.9276    8.2099   -1.7980 H   0  0  0  0  0
    0.8941    6.9415   -2.3803 H   0  0  0  0  0
    3.5173    5.1256   -4.2332 H   0  0  0  0  0
    1.8280    5.0460   -3.7196 H   0  0  0  0  0
    3.1125    7.0422   -5.6619 H   0  0  0  0  0
    1.9397    5.7731   -6.0437 H   0  0  0  0  0
    4.5418   12.3769    0.1180 H   0  0  0  0  0
    4.9491    5.8950    0.6671 H   0  0  0  0  0
    4.8685    9.9662    2.8757 H   0  0  0  0  0
    4.2508   10.8598   -4.1427 H   0  0  0  0  0
    3.4100   12.5216   -5.7552 H   0  0  0  0  0
    1.8129   14.8663   -2.5076 H   0  0  0  0  0
    2.6207   13.2097   -0.9016 H   0  0  0  0  0
    1.3037   15.4898   -4.7768 H   0  0  0  0  0
    1.5387   14.3145   -6.0716 H   0  0  0  0  0
    2.8658   15.4186   -5.6190 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
BAS 09530603

>  <PubChem CID>
644567

>  <Formula>
C21H23F2N5O

>  <Molecular Weight>
399.446000

>  <IUPAC Name>
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCN1CCN(CC1)C(=O)C2=C3N=C(C=C(N3N=C2)C(F)F)C4=CC=C(C=C4)C

>  <Isomeric SMILES>
CCN1CCN(CC1)C(=O)C2=C3N=C(C=C(N3N=C2)C(F)F)C4=CC=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C21H23F2N5O/c1-3-26-8-10-27(11-9-26)21(29)16-13-24-28-18(19(22)23)12-17(25-20(16)28)15-6-4-14(2)5-7-15/h4-7,12-13,19H,3,8-11H2,1-2H3

>  <InChI Key>
ABRBJPZAPLWUTA-UHFFFAOYSA-N

