
 CHEMBL513032

 43 46  0  0  0  0  0  0  0  0999 V2000
   -6.8332   -0.2474   -0.5238 C   0  0  0  0  0
   -6.7326   -1.2219    0.6773 C   0  0  0  0  0
   -6.1322   -0.3907    1.8391 C   0  0  0  0  0
   -5.3266    0.6411    1.1007 C   0  0  0  0  0
   -4.3468    1.4812    1.6017 C   0  0  0  0  0
   -3.7452    2.3920    0.7270 C   0  0  0  0  0
   -4.1359    2.4582   -0.6189 C   0  0  0  0  0
   -5.1372    1.6199   -1.1115 C   0  0  0  0  0
   -5.7200    0.7139   -0.2389 C   0  0  0  0  0
   -5.8426   -2.3376    0.2996 N   0  0  0  0  0
   -6.0015   -3.5438    0.9840 C   0  0  0  0  0
   -6.9861   -3.7006    1.8794 N   0  0  0  0  0
   -7.1390   -4.9307    2.4414 C   0  0  0  0  0
   -6.3756   -6.0536    2.1689 C   0  0  0  0  0
   -5.3673   -5.8829    1.2240 C   0  0  0  0  0
   -5.1797   -4.6094    0.6351 C   0  0  0  0  0
   -4.6077   -7.0305    0.9301 C   0  0  0  0  0
   -4.8180   -8.2004    1.5576 N   0  0  0  0  0
   -5.8144   -8.2397    2.4484 C   0  0  0  0  0
   -6.6157   -7.2239    2.7812 N   0  0  0  0  0
   -3.6126   -6.9605   -0.0761 N   0  0  0  0  0
   -2.8437   -8.2048   -0.2549 C   0  0  0  0  0
   -2.0027   -8.0958   -1.5318 C   0  0  0  0  0
   -1.1798   -6.9302   -1.4976 O   0  0  0  0  0
   -6.7061   -0.7525   -1.4862 H   0  0  0  0  0
   -7.7874    0.2894   -0.5072 H   0  0  0  0  0
   -7.7361   -1.5918    0.9174 H   0  0  0  0  0
   -5.5114   -0.9872    2.5147 H   0  0  0  0  0
   -6.9244    0.1102    2.4057 H   0  0  0  0  0
   -4.0505    1.4410    2.6445 H   0  0  0  0  0
   -2.9711    3.0599    1.0944 H   0  0  0  0  0
   -3.6595    3.1757   -1.2836 H   0  0  0  0  0
   -5.4491    1.6789   -2.1489 H   0  0  0  0  0
   -4.8661   -2.0528    0.2710 H   0  0  0  0  0
   -7.9508   -4.9977    3.1594 H   0  0  0  0  0
   -4.3982   -4.4566   -0.1027 H   0  0  0  0  0
   -5.9947   -9.1903    2.9402 H   0  0  0  0  0
   -4.0816   -6.6851   -0.9384 H   0  0  0  0  0
   -3.4933   -9.0848   -0.3434 H   0  0  0  0  0
   -2.1753   -8.3312    0.6070 H   0  0  0  0  0
   -2.6510   -8.0228   -2.4125 H   0  0  0  0  0
   -1.3589   -8.9730   -1.6488 H   0  0  0  0  0
   -1.6625   -6.2815   -0.9488 H   0  0  0  0  0
  1  9  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 10  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
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 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL513032

>  <PubChem CID>
44591992

>  <Formula>
C18H19N5O

>  <Molecular Weight>
321.384000

>  <IUPAC Name>
2-[[6-(2,3-dihydro-1H-inden-2-ylamino)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(CC2=CC=CC=C21)NC3=NC=C4C(=C3)C(=NC=N4)NCCO

>  <Isomeric SMILES>
C1C(CC2=CC=CC=C21)NC3=NC=C4C(=C3)C(=NC=N4)NCCO

>  <InChI Std. ID>
InChI=1S/C18H19N5O/c24-6-5-19-18-15-9-17(20-10-16(15)21-11-22-18)23-14-7-12-3-1-2-4-13(12)8-14/h1-4,9-11,14,24H,5-8H2,(H,20,23)(H,19,21,22)

>  <InChI Key>
AVBSOPJNGQRINS-UHFFFAOYSA-N

