
 SCHEMBL15105200

 80 86  0  0  0  0  0  0  0  0999 V2000
   -1.6743   -3.3154   -1.5584 C   0  0  0  0  0
   -0.9765   -2.1854   -0.8258 C   0  0  0  0  0
    0.2796   -2.4043   -0.1413 C   0  0  0  0  0
    0.7165   -1.2057    0.4904 C   0  0  0  0  0
    1.8044   -0.9768    1.3147 C   0  0  0  0  0
    1.7626    0.3611    1.6008 N   0  0  0  0  0
    0.7043    1.0104    1.1136 N   0  0  0  0  0
    0.0218    0.0778    0.4341 C   0  0  0  0  0
   -1.1894    0.2449   -0.2462 C   0  0  0  0  0
   -1.6669   -0.9230   -0.8539 C   0  0  0  0  0
    2.8911   -1.7994    1.8946 C   0  0  0  0  0
    1.0109   -3.6816   -0.1340 C   0  0  0  0  0
    2.3455   -3.6613   -0.2321 N   0  0  0  0  0
    2.9805   -4.8534   -0.2206 C   0  0  0  0  0
    2.3234   -6.0735   -0.2036 C   0  0  0  0  0
    3.0767   -7.3739   -0.1746 C   0  0  0  0  0
    4.5282   -7.2319    0.0721 N   0  0  0  0  0
    5.0114   -5.9638    0.6129 C   0  0  0  0  0
    4.4790   -4.8136   -0.2281 C   0  0  0  0  0
    5.2848   -8.3703    0.1305 C   0  0  0  0  0
    5.4080   -9.3908   -0.7919 C   0  0  0  0  0
    6.3303  -10.2922   -0.2301 C   0  0  0  0  0
    6.7492   -9.9062    0.9751 N   0  0  0  0  0
    6.0831   -8.7530    1.1915 N   0  0  0  0  0
    6.1728   -8.1559    2.5017 C   0  0  0  0  0
    6.7957  -11.5670   -0.9169 C   0  0  0  0  0
    8.2137  -12.0475   -0.6740 C   0  0  0  0  0
    7.0756  -12.7870   -0.0601 C   0  0  0  0  0
    0.9346   -6.0044   -0.2073 C   0  0  0  0  0
    0.2964   -4.8162   -0.1171 N   0  0  0  0  0
    0.1517   -7.1933   -0.3940 N   0  0  0  0  0
    0.1514   -7.4859   -1.8463 C   0  0  0  0  0
   -0.7045   -8.7108   -2.1452 C   0  0  0  0  0
   -2.1451   -8.4496   -1.6995 C   0  0  0  0  0
   -2.1775   -8.1691   -0.1695 C   0  0  0  0  0
   -1.2218   -6.9916    0.1504 C   0  0  0  0  0
   -1.7904   -9.4195    0.6452 C   0  0  0  0  0
   -3.6083   -7.7656    0.2556 C   0  0  0  0  0
   -2.6565   -7.2915   -2.3840 O   0  0  0  0  0
   -3.0075   -7.4954   -3.7437 C   0  0  0  0  0
   -2.4670   -2.9385   -2.2146 H   0  0  0  0  0
   -2.1461   -3.9866   -0.8364 H   0  0  0  0  0
   -0.9768   -3.8617   -2.1994 H   0  0  0  0  0
    2.4246    0.8927    2.1557 H   0  0  0  0  0
   -1.7117    1.1903   -0.2827 H   0  0  0  0  0
   -2.6185   -0.8533   -1.3831 H   0  0  0  0  0
    3.3344   -1.3075    2.7679 H   0  0  0  0  0
    3.6945   -1.9419    1.1666 H   0  0  0  0  0
    2.5209   -2.7695    2.2365 H   0  0  0  0  0
    2.6537   -8.0096    0.6153 H   0  0  0  0  0
    2.9504   -7.8820   -1.1359 H   0  0  0  0  0
    6.1070   -5.9210    0.5895 H   0  0  0  0  0
    4.6908   -5.8552    1.6565 H   0  0  0  0  0
    4.8304   -4.8884   -1.2638 H   0  0  0  0  0
    4.8370   -3.8630    0.1818 H   0  0  0  0  0
    4.9234   -9.4516   -1.7544 H   0  0  0  0  0
    5.1703   -7.8770    2.8345 H   0  0  0  0  0
    6.8281   -7.2846    2.4414 H   0  0  0  0  0
    6.5905   -8.8817    3.2049 H   0  0  0  0  0
    6.3763  -11.7434   -1.9012 H   0  0  0  0  0
    8.8520  -11.4650   -0.0181 H   0  0  0  0  0
    8.7389  -12.5115   -1.4998 H   0  0  0  0  0
    6.8179  -13.7579   -0.4650 H   0  0  0  0  0
    6.9394  -12.7069    1.0133 H   0  0  0  0  0
    1.1606   -7.7041   -2.2074 H   0  0  0  0  0
   -0.2082   -6.6221   -2.4221 H   0  0  0  0  0
   -0.6535   -8.9159   -3.2188 H   0  0  0  0  0
   -0.2959   -9.5973   -1.6476 H   0  0  0  0  0
   -2.7832   -9.3110   -1.9345 H   0  0  0  0  0
   -1.6752   -6.0840   -0.2629 H   0  0  0  0  0
   -1.1568   -6.8596    1.2390 H   0  0  0  0  0
   -0.7460   -9.7099    0.5017 H   0  0  0  0  0
   -2.4186  -10.2743    0.3687 H   0  0  0  0  0
   -1.9274   -9.2455    1.7189 H   0  0  0  0  0
   -3.9343   -6.8395   -0.2306 H   0  0  0  0  0
   -3.6667   -7.5997    1.3375 H   0  0  0  0  0
   -4.3299   -8.5489   -0.0021 H   0  0  0  0  0
   -2.9156   -6.5352   -4.2609 H   0  0  0  0  0
   -4.0469   -7.8248   -3.8055 H   0  0  0  0  0
   -2.3626   -8.2173   -4.2496 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 29  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 57  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 27 61  1  0  0  0
 27 62  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 33 68  1  0  0  0
 34 35  1  0  0  0
 34 39  1  0  0  0
 34 69  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 36 70  1  0  0  0
 36 71  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
 38 75  1  0  0  0
 38 76  1  0  0  0
 38 77  1  0  0  0
 39 40  1  0  0  0
 40 78  1  0  0  0
 40 79  1  0  0  0
 40 80  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL15105200

>  <PubChem CID>
71496479

>  <Formula>
C31H40N8O

>  <Molecular Weight>
540.716000

>  <IUPAC Name>
6-(5-cyclopropyl-2-methylpyrazol-3-yl)-2-(3,5-dimethyl-2H-indazol-4-yl)-4-[(4R)-4-methoxy-3,3-dimethylpiperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(NN=C2C=C1)C)C3=NC4=C(CN(CC4)C5=CC(=NN5C)C6CC6)C(=N3)N7CCC(C(C7)(C)C)OC

>  <Isomeric SMILES>
CC1=C(C2=C(NN=C2C=C1)C)C3=NC4=C(CN(CC4)C5=CC(=NN5C)C6CC6)C(=N3)N7CC[C@H](C(C7)(C)C)OC

>  <InChI Std. ID>
InChI=1S/C31H40N8O/c1-18-7-10-23-28(19(2)34-35-23)27(18)29-32-22-11-13-38(26-15-24(20-8-9-20)36-37(26)5)16-21(22)30(33-29)39-14-12-25(40-6)31(3,4)17-39/h7,10,15,20,25H,8-9,11-14,16-17H2,1-6H3,(H,34,35)/t25-/m1/s1

>  <InChI Key>
CGJKBKFUADPKTN-RUZDIDTESA-N

