
 CHEMBL1084730

 62 67  0  0  0  0  0  0  0  0999 V2000
    1.0002    2.8974   -2.4191 C   0  0  0  0  0
    1.0961    4.1286   -3.3333 C   0  0  0  0  0
   -0.0033    4.0353   -4.4319 C   0  0  0  0  0
   -1.3498    4.2604   -3.8703 N   0  0  0  0  0
   -1.4664    5.5349   -3.1478 C   0  0  0  0  0
   -0.3843    5.6787   -2.0539 C   0  0  0  0  0
    0.9538    5.4500   -2.6518 N   0  0  0  0  0
    2.0169    5.8422   -1.8182 C   0  0  0  0  0
    2.7142    4.8962   -1.1680 N   0  0  0  0  0
    3.7520    5.2099   -0.3425 N   0  0  0  0  0
    4.1310    6.4938   -0.1616 C   0  0  0  0  0
    3.4662    7.5455   -0.8260 C   0  0  0  0  0
    3.8360    8.9135   -0.7278 C   0  0  0  0  0
    3.1586    9.9162   -1.4240 C   0  0  0  0  0
    2.1128    9.5799   -2.2667 C   0  0  0  0  0
    1.7416    8.2430   -2.4013 C   0  0  0  0  0
    2.3825    7.2037   -1.6799 C   0  0  0  0  0
    5.3059    6.6060    0.7290 C   0  0  0  0  0
    5.3672    7.4805    1.8223 C   0  0  0  0  0
    6.4860    7.5014    2.6709 C   0  0  0  0  0
    7.5743    6.6347    2.4821 C   0  0  0  0  0
    7.5101    5.7627    1.3897 C   0  0  0  0  0
    6.4021    5.7455    0.5364 C   0  0  0  0  0
    8.7662    6.6561    3.4091 C   0  0  0  0  0
    8.5975    6.2263    4.8488 C   0  0  0  0  0
    9.3828    5.3673    3.9060 C   0  0  0  0  0
   -2.2646    3.2521   -3.5655 C   0  0  0  0  0
   -3.1525    3.3957   -2.7235 O   0  0  0  0  0
   -2.1904    1.9425   -4.2628 C   0  0  0  0  0
   -2.3906    0.7757   -3.5143 C   0  0  0  0  0
   -2.3352   -0.4729   -4.1356 C   0  0  0  0  0
   -2.0867   -0.5586   -5.5055 C   0  0  0  0  0
   -1.9214    0.6025   -6.2616 C   0  0  0  0  0
   -1.9943    1.8538   -5.6460 C   0  0  0  0  0
    1.8843    2.7778   -1.7889 H   0  0  0  0  0
    0.9349    1.9821   -3.0185 H   0  0  0  0  0
    0.1279    2.9247   -1.7608 H   0  0  0  0  0
    2.0649    4.1008   -3.8500 H   0  0  0  0  0
    0.0806    3.0739   -4.9382 H   0  0  0  0  0
    0.1576    4.8190   -5.1826 H   0  0  0  0  0
   -1.3452    6.3312   -3.8922 H   0  0  0  0  0
   -2.4610    5.6512   -2.7054 H   0  0  0  0  0
   -0.4670    6.6830   -1.6232 H   0  0  0  0  0
   -0.5674    4.9653   -1.2420 H   0  0  0  0  0
    4.6792    9.2191   -0.1128 H   0  0  0  0  0
    3.4640   10.9544   -1.3195 H   0  0  0  0  0
    1.5934   10.3488   -2.8325 H   0  0  0  0  0
    0.9430    8.0051   -3.1022 H   0  0  0  0  0
    4.5337    8.1422    2.0481 H   0  0  0  0  0
    6.5003    8.1970    3.5081 H   0  0  0  0  0
    8.3261    5.0683    1.2020 H   0  0  0  0  0
    6.3892    5.0266   -0.2827 H   0  0  0  0  0
    9.4655    7.4720    3.2340 H   0  0  0  0  0
    7.6322    5.8556    5.1760 H   0  0  0  0  0
    9.1422    6.7735    5.6092 H   0  0  0  0  0
   10.4605    5.3358    4.0210 H   0  0  0  0  0
    8.9455    4.4191    3.6136 H   0  0  0  0  0
   -2.5949    0.8405   -2.4475 H   0  0  0  0  0
   -2.4906   -1.3770   -3.5520 H   0  0  0  0  0
   -2.0373   -1.5323   -5.9873 H   0  0  0  0  0
   -1.7453    0.5319   -7.3321 H   0  0  0  0  0
   -1.8970    2.7535   -6.2476 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 17  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1084730

>  <PubChem CID>
46891245

>  <Formula>
C29H28N4O

>  <Molecular Weight>
448.570000

>  <IUPAC Name>
[(3R)-4-[4-(4-cyclopropylphenyl)phthalazin-1-yl]-3-methylpiperazin-1-yl]-phenylmethanone

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C5CC5)C(=O)C6=CC=CC=C6

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NN=C(C3=CC=CC=C32)C4=CC=C(C=C4)C5CC5)C(=O)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C29H28N4O/c1-20-19-32(29(34)24-7-3-2-4-8-24)17-18-33(20)28-26-10-6-5-9-25(26)27(30-31-28)23-15-13-22(14-16-23)21-11-12-21/h2-10,13-16,20-21H,11-12,17-19H2,1H3/t20-/m1/s1

>  <InChI Key>
CBJPPBRKQOIGLI-HXUWFJFHSA-N

