
 CHEMBL3417505

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.9541    1.7598   -5.7767 C   0  0  0  0  0
    4.1823    0.8652   -5.6620 C   0  0  0  0  0
    5.4530    1.6110   -6.0508 C   0  0  0  0  0
    6.5649    0.8010   -5.4063 C   0  0  0  0  0
    5.8829   -0.0198   -4.3176 C   0  0  0  0  0
    4.4895    0.4483   -4.2827 N   0  0  0  0  0
    3.5633   -0.5803   -3.7870 C   0  0  0  0  0
    3.8191   -1.0357   -2.3289 C   0  0  0  0  0
    3.7386    0.1287   -1.3407 C   0  0  0  0  0
    2.7969   -2.1219   -1.9479 C   0  0  0  0  0
    3.0221   -3.2564   -2.7912 O   0  0  0  0  0
    1.9194   -3.9875   -3.1254 C   0  0  0  0  0
    0.8123   -4.1859   -2.3024 C   0  0  0  0  0
   -0.2596   -4.9644   -2.7532 C   0  0  0  0  0
   -0.2155   -5.5650   -4.0181 C   0  0  0  0  0
    0.9045   -5.3758   -4.8337 C   0  0  0  0  0
    1.9691   -4.5946   -4.3813 C   0  0  0  0  0
   -1.3615   -6.3936   -4.4779 C   0  0  0  0  0
   -2.5511   -6.2016   -3.9891 N   0  0  0  0  0
   -3.6106   -6.9390   -4.4430 N   0  0  0  0  0
   -3.6040   -7.8846   -5.4417 C   0  0  0  0  0
   -4.6144   -8.4444   -5.8448 O   0  0  0  0  0
   -2.2852   -8.2173   -6.0098 C   0  0  0  0  0
   -1.1029   -7.4466   -5.4924 C   0  0  0  0  0
   -1.5603   -7.2567   -6.9170 C   0  0  0  0  0
    2.0360    1.2114   -5.5441 H   0  0  0  0  0
    2.8571    2.1462   -6.7971 H   0  0  0  0  0
    3.0160    2.6179   -5.0985 H   0  0  0  0  0
    4.0632   -0.0092   -6.3169 H   0  0  0  0  0
    5.4574    2.6305   -5.6445 H   0  0  0  0  0
    5.5772    1.6820   -7.1362 H   0  0  0  0  0
    7.0316    0.1373   -6.1431 H   0  0  0  0  0
    7.3423    1.4570   -5.0016 H   0  0  0  0  0
    5.9543   -1.0843   -4.5743 H   0  0  0  0  0
    6.3726    0.1320   -3.3502 H   0  0  0  0  0
    3.5920   -1.4502   -4.4560 H   0  0  0  0  0
    2.5399   -0.1880   -3.8322 H   0  0  0  0  0
    4.8204   -1.4808   -2.2689 H   0  0  0  0  0
    2.7569    0.6128   -1.3760 H   0  0  0  0  0
    4.4992    0.8863   -1.5541 H   0  0  0  0  0
    3.9054   -0.2223   -0.3166 H   0  0  0  0  0
    1.7823   -1.7180   -2.0611 H   0  0  0  0  0
    2.9413   -2.4348   -0.9073 H   0  0  0  0  0
    0.7668   -3.7587   -1.3053 H   0  0  0  0  0
   -1.1218   -5.1109   -2.1056 H   0  0  0  0  0
    0.9620   -5.8099   -5.8275 H   0  0  0  0  0
    2.8383   -4.4440   -5.0173 H   0  0  0  0  0
   -4.5159   -6.7039   -4.0507 H   0  0  0  0  0
   -2.1393   -9.2757   -6.1962 H   0  0  0  0  0
   -0.2074   -8.0375   -5.3218 H   0  0  0  0  0
   -0.9500   -7.6760   -7.7085 H   0  0  0  0  0
   -2.0598   -6.3321   -7.1854 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 25  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3417505

>  <PubChem CID>
59548712

>  <Formula>
C20H27N3O2

>  <Molecular Weight>
341.455000

>  <IUPAC Name>
2-[4-[(2S)-2-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-2-en-5-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1CCCN1CC(C)COC2=CC=C(C=C2)C3=NNC(=O)C4C3C4

>  <Isomeric SMILES>
C[C@@H]1CCCN1C[C@H](C)COC2=CC=C(C=C2)C3=NNC(=O)C4C3C4

>  <InChI Std. ID>
InChI=1S/C20H27N3O2/c1-13(11-23-9-3-4-14(23)2)12-25-16-7-5-15(6-8-16)19-17-10-18(17)20(24)22-21-19/h5-8,13-14,17-18H,3-4,9-12H2,1-2H3,(H,22,24)/t13-,14+,17?,18?/m0/s1

>  <InChI Key>
ADTARRIQWGUIIA-BULQSVBWSA-N

