
 Ro-85

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.0331    0.0292    0.7063 C   0  0  0  0  0
    2.4999   -0.2380    0.3663 C   0  0  0  0  0
    2.5970   -1.3020   -0.7638 C   0  0  0  0  0
    3.9529   -1.6142   -1.2573 N   0  0  0  0  0
    4.8669   -2.1239   -0.2131 C   0  0  0  0  0
    4.5334   -3.5315    0.3146 C   0  0  0  0  0
    4.3607   -4.5083   -0.7657 N   0  0  0  0  0
    3.5632   -4.0546   -1.9076 C   0  0  0  0  0
    3.9053   -2.6160   -2.3499 C   0  0  0  0  0
    4.5065   -5.8778   -0.5845 C   0  0  0  0  0
    4.0773   -6.7031   -1.3909 O   0  0  0  0  0
    5.2418   -6.3343    0.6501 C   0  0  0  0  0
    3.1378    1.0244    0.0037 N   0  0  0  0  0
    4.2407    1.5227    0.6686 C   0  0  0  0  0
    4.7816    0.9116    1.5860 O   0  0  0  0  0
    4.6697    2.8369    0.2120 C   0  0  0  0  0
    3.9091    3.8837   -0.3211 C   0  0  0  0  0
    4.7349    4.9874   -0.5298 C   0  0  0  0  0
    6.0235    4.7848   -0.2370 C   0  0  0  0  0
    6.3559    3.2768    0.3664 S   0  0  0  0  0
    6.6601    5.9379   -0.5275 N   0  0  0  0  0
    5.8068    6.8903   -0.9965 N   0  0  0  0  0
    4.5804    6.3064   -0.9738 C   0  0  0  0  0
    3.3819    7.0504   -1.3635 C   0  0  0  0  0
    2.1369    6.7919   -0.7726 C   0  0  0  0  0
    1.0028    7.5169   -1.1522 C   0  0  0  0  0
    1.1027    8.5158   -2.1182 C   0  0  0  0  0
    2.3362    8.7959   -2.7012 C   0  0  0  0  0
    3.4683    8.0689   -2.3246 C   0  0  0  0  0
    8.0653    6.2240   -0.3923 C   0  0  0  0  0
    0.9531    0.7350    1.5401 H   0  0  0  0  0
    0.5223   -0.8951    0.9945 H   0  0  0  0  0
    0.5001    0.4649   -0.1462 H   0  0  0  0  0
    2.9718   -0.6357    1.2709 H   0  0  0  0  0
    2.0194   -0.9227   -1.6182 H   0  0  0  0  0
    2.0847   -2.2094   -0.4221 H   0  0  0  0  0
    4.9410   -1.4309    0.6275 H   0  0  0  0  0
    5.8768   -2.1519   -0.6444 H   0  0  0  0  0
    5.3268   -3.8497    0.9963 H   0  0  0  0  0
    3.5998   -3.5185    0.8903 H   0  0  0  0  0
    3.7092   -4.7345   -2.7543 H   0  0  0  0  0
    2.5091   -4.1286   -1.6151 H   0  0  0  0  0
    4.8935   -2.6306   -2.8287 H   0  0  0  0  0
    3.2060   -2.2938   -3.1308 H   0  0  0  0  0
    6.2410   -5.8910    0.6809 H   0  0  0  0  0
    5.3576   -7.4224    0.6214 H   0  0  0  0  0
    4.6752   -6.0732    1.5478 H   0  0  0  0  0
    2.8545    1.4680   -0.8580 H   0  0  0  0  0
    2.8422    3.8320   -0.4890 H   0  0  0  0  0
    2.0348    6.0467    0.0107 H   0  0  0  0  0
    0.0441    7.3099   -0.6834 H   0  0  0  0  0
    0.2226    9.0843   -2.4076 H   0  0  0  0  0
    2.4222    9.5843   -3.4447 H   0  0  0  0  0
    4.4275    8.3055   -2.7820 H   0  0  0  0  0
    8.2667    7.2407   -0.7400 H   0  0  0  0  0
    8.6246    5.5080   -0.9994 H   0  0  0  0  0
    8.3376    6.1310    0.6617 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  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 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 21 22  1  0  0  0
 21 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
M  END

>  <Chemical Name>
Ro-85

>  <PubChem CID>
46175179

>  <Formula>
C22H27N5O2S

>  <Molecular Weight>
425.551000

>  <IUPAC Name>
N-[(2R)-1-(4-acetylpiperazin-1-yl)propan-2-yl]-1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CN1CCN(CC1)C(=O)C)NC(=O)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4)C

>  <Isomeric SMILES>
C[C@H](CN1CCN(CC1)C(=O)C)NC(=O)C2=CC3=C(S2)N(N=C3C4=CC=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C22H27N5O2S/c1-15(14-26-9-11-27(12-10-26)16(2)28)23-21(29)19-13-18-20(17-7-5-4-6-8-17)24-25(3)22(18)30-19/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,29)/t15-/m1/s1

>  <InChI Key>
WLMBSKSEPQCRJV-OAHLLOKOSA-N

