
 CHEMBL1834620

 71 76  0  0  0  0  0  0  0  0999 V2000
   -1.1395    3.0475    1.7406 C   0  0  0  0  0
    0.2276    3.1112    2.3871 C   0  0  0  0  0
    1.1729    3.6667    1.7046 N   0  0  0  0  0
    2.4316    3.7939    2.2389 N   0  0  0  0  0
    2.7463    3.3935    3.5502 C   0  0  0  0  0
    3.8383    3.5754    4.0795 O   0  0  0  0  0
    1.6813    2.6933    4.3227 C   0  0  0  0  0
    0.4249    2.5456    3.7305 C   0  0  0  0  0
   -0.6139    1.8671    4.3899 C   0  0  0  0  0
   -0.4072    1.3354    5.6571 C   0  0  0  0  0
    0.8341    1.4825    6.2644 C   0  0  0  0  0
    1.8787    2.1549    5.6087 C   0  0  0  0  0
    3.3586    2.2327    6.5033 Cl  0  0  0  0  0
    3.3772    4.3966    1.3264 C   0  0  0  0  0
    4.7031    4.7048    1.6488 C   0  0  0  0  0
    5.6152    5.2644    0.7992 N   0  0  0  0  0
    5.1897    5.5129   -0.4652 C   0  0  0  0  0
    3.9022    5.2508   -0.9008 C   0  0  0  0  0
    2.9953    4.7019    0.0080 C   0  0  0  0  0
    6.1851    6.1118   -1.4101 C   0  0  0  0  0
    5.9695    6.1547   -2.6166 O   0  0  0  0  0
    7.3180    6.6144   -0.8123 N   0  0  0  0  0
    8.4071    7.2226   -1.5568 C   0  0  0  0  0
    9.5378    6.2071   -1.7787 C   0  0  0  0  0
   10.3785    6.0278   -0.5176 C   0  0  0  0  0
   11.0368    7.3468   -0.1223 C   0  0  0  0  0
   10.0825    8.5143   -0.1238 C   0  0  0  0  0
    8.8735    8.4756   -0.8407 C   0  0  0  0  0
    8.0591    9.6204   -0.8693 C   0  0  0  0  0
    8.4360   10.7859   -0.1999 C   0  0  0  0  0
    9.6277   10.8288    0.5312 C   0  0  0  0  0
   10.4479    9.6909    0.5512 C   0  0  0  0  0
   10.0173   12.0761    1.2959 C   0  0  0  0  0
   10.5834   13.1442    0.4555 N   0  0  0  0  0
   10.6608   14.4186    1.1888 C   0  0  0  0  0
   11.7381   14.4451    2.2770 C   0  0  0  0  0
   13.1044   14.0645    1.7161 C   0  0  0  0  0
   13.0325   12.7697    0.9132 C   0  0  0  0  0
   11.8982   12.8127   -0.1153 C   0  0  0  0  0
   -1.1414    3.6113    0.8031 H   0  0  0  0  0
   -1.8914    3.4894    2.4002 H   0  0  0  0  0
   -1.3974    2.0086    1.5192 H   0  0  0  0  0
   -1.5921    1.7326    3.9342 H   0  0  0  0  0
   -1.2071    0.8062    6.1705 H   0  0  0  0  0
    0.9904    1.0629    7.2576 H   0  0  0  0  0
    5.1274    4.5207    2.6291 H   0  0  0  0  0
    3.6022    5.4735   -1.9200 H   0  0  0  0  0
    1.9841    4.5050   -0.3413 H   0  0  0  0  0
    7.3942    6.5048    0.1954 H   0  0  0  0  0
    8.0333    7.5109   -2.5479 H   0  0  0  0  0
    9.1310    5.2394   -2.0948 H   0  0  0  0  0
   10.1894    6.5595   -2.5895 H   0  0  0  0  0
   11.1520    5.2708   -0.6874 H   0  0  0  0  0
    9.7496    5.6632    0.3029 H   0  0  0  0  0
   11.8473    7.5730   -0.8279 H   0  0  0  0  0
   11.4882    7.2324    0.8710 H   0  0  0  0  0
    7.1189    9.6033   -1.4177 H   0  0  0  0  0
    7.7919   11.6615   -0.2447 H   0  0  0  0  0
   11.3899    9.7230    1.0964 H   0  0  0  0  0
   10.6821   11.8024    2.1245 H   0  0  0  0  0
    9.0985   12.4429    1.7761 H   0  0  0  0  0
    9.6855   14.6658    1.6264 H   0  0  0  0  0
   10.8654   15.2213    0.4673 H   0  0  0  0  0
   11.7903   15.4477    2.7175 H   0  0  0  0  0
   11.4705   13.7607    3.0907 H   0  0  0  0  0
   13.4663   14.8723    1.0675 H   0  0  0  0  0
   13.8298   13.9613    2.5315 H   0  0  0  0  0
   13.9872   12.6064    0.3993 H   0  0  0  0  0
   12.8969   11.9213    1.5938 H   0  0  0  0  0
   12.1418   13.5712   -0.8721 H   0  0  0  0  0
   11.8630   11.8687   -0.6702 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  2  0  0  0
  2  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 28  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 59  1  0  0  0
 33 34  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 39  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 38  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
 38 39  1  0  0  0
 38 68  1  0  0  0
 38 69  1  0  0  0
 39 70  1  0  0  0
 39 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1834620

>  <PubChem CID>
56594770

>  <Formula>
C31H32ClN5O2

>  <Molecular Weight>
542.080000

>  <IUPAC Name>
5-(8-chloro-4-methyl-1-oxophthalazin-2-yl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-2-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN(C(=O)C2=C1C=CC=C2Cl)C3=CN=C(C=C3)C(=O)NC4CCCC5=C4C=CC(=C5)CN6CCCCC6

>  <Isomeric SMILES>
CC1=NN(C(=O)C2=C1C=CC=C2Cl)C3=CN=C(C=C3)C(=O)N[C@@H]4CCCC5=C4C=CC(=C5)CN6CCCCC6

>  <InChI Std. ID>
InChI=1S/C31H32ClN5O2/c1-20-24-8-6-9-26(32)29(24)31(39)37(35-20)23-12-14-28(33-18-23)30(38)34-27-10-5-7-22-17-21(11-13-25(22)27)19-36-15-3-2-4-16-36/h6,8-9,11-14,17-18,27H,2-5,7,10,15-16,19H2,1H3,(H,34,38)/t27-/m1/s1

>  <InChI Key>
VRIFYSIPJVANGN-HHHXNRCGSA-N

