
 CHEMBL3908980

 57 60  0  0  0  0  0  0  0  0999 V2000
    5.5130    1.4337    2.3272 C   0  0  0  0  0
    4.7203    0.4700    1.4880 C   0  0  0  0  0
    3.3917    0.7461    1.1259 C   0  0  0  0  0
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    4.6367   -1.6120    0.2096 C   0  0  0  0  0
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    6.6035   -3.0322   -0.4722 C   0  0  0  0  0
    6.7008   -4.3231   -0.9373 N   0  0  0  0  0
    5.4627   -4.8737   -0.9970 N   0  0  0  0  0
    4.5786   -3.9649   -0.6045 N   0  0  0  0  0
    7.8638   -5.0329   -1.3324 C   0  0  0  0  0
    9.1268   -4.4236   -1.2923 C   0  0  0  0  0
   10.2733   -5.1159   -1.7178 C   0  0  0  0  0
   10.1466   -6.4256   -2.2088 C   0  0  0  0  0
   11.3465   -7.2074   -2.6954 C   0  0  0  0  0
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   11.5985   -4.3941   -1.7070 C   0  0  0  0  0
   12.3190   -5.6029   -4.4369 C   0  0  0  0  0
   12.3354   -6.5581   -5.4985 O   0  0  0  0  0
   13.7515   -7.1811   -3.2426 N   0  0  0  0  0
    8.8866   -7.0409   -2.2157 C   0  0  0  0  0
    7.7514   -6.3518   -1.7853 C   0  0  0  0  0
    2.8718    1.9253    1.5850 O   0  0  0  0  0
    1.4672    1.9751    1.8644 C   0  0  0  0  0
    1.2980    2.2500    3.3542 C   0  0  0  0  0
    0.8735    3.1056    1.0346 C   0  0  0  0  0
    4.9221    1.7923    3.1768 H   0  0  0  0  0
    5.8275    2.2877    1.7177 H   0  0  0  0  0
    6.4095    0.9583    2.7391 H   0  0  0  0  0
    1.7058    0.0811   -0.0697 H   0  0  0  0  0
    2.7628   -1.9907   -0.8003 H   0  0  0  0  0
    6.3588   -0.9132    1.3143 H   0  0  0  0  0
    7.4544   -2.3838   -0.3502 H   0  0  0  0  0
    9.2511   -3.4005   -0.9482 H   0  0  0  0  0
   11.6304   -7.8884   -1.8810 H   0  0  0  0  0
   11.0582   -7.8334   -3.5493 H   0  0  0  0  0
   13.6858   -4.6911   -2.1444 H   0  0  0  0  0
   13.0146   -5.8528   -1.0085 H   0  0  0  0  0
   11.5734   -3.6196   -2.4839 H   0  0  0  0  0
   11.7299   -3.8833   -0.7450 H   0  0  0  0  0
   13.1164   -4.8784   -4.6379 H   0  0  0  0  0
   11.3632   -5.0714   -4.4787 H   0  0  0  0  0
   12.9673   -7.2440   -5.2003 H   0  0  0  0  0
   13.9460   -7.6620   -2.3631 H   0  0  0  0  0
   14.5696   -6.5959   -3.4199 H   0  0  0  0  0
    8.7789   -8.0637   -2.5739 H   0  0  0  0  0
    6.7887   -6.8578   -1.8222 H   0  0  0  0  0
    0.9410    1.0425    1.6411 H   0  0  0  0  0
    1.8019    3.1784    3.6481 H   0  0  0  0  0
    1.7518    1.4446    3.9435 H   0  0  0  0  0
    0.2393    2.3232    3.6259 H   0  0  0  0  0
    1.3618    4.0605    1.2643 H   0  0  0  0  0
   -0.2013    3.2107    1.2134 H   0  0  0  0  0
    1.0342    2.9214   -0.0343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3908980

>  <PubChem CID>
117974113

>  <Formula>
C23H28N4O2

>  <Molecular Weight>
392.503000

>  <IUPAC Name>
[2-amino-6-[4-(3-methyl-4-propan-2-yloxyphenyl)triazol-1-yl]-3,4-dihydro-1H-naphthalen-2-yl]methanol

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C=CC(=C1)C2=CN(N=N2)C3=CC4=C(CC(CC4)(CO)N)C=C3)OC(C)C

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)C2=CN(N=N2)C3=CC4=C(CC(CC4)(CO)N)C=C3)OC(C)C

>  <InChI Std. ID>
InChI=1S/C23H28N4O2/c1-15(2)29-22-7-5-18(10-16(22)3)21-13-27(26-25-21)20-6-4-19-12-23(24,14-28)9-8-17(19)11-20/h4-7,10-11,13,15,28H,8-9,12,14,24H2,1-3H3

>  <InChI Key>
DBUZIKAUDIZNHO-UHFFFAOYSA-N

