
 CHEMBL2418357

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.0075    0.9298   -2.2552 C   0  0  0  0  0
    1.0295    1.0088   -3.4023 C   0  0  0  0  0
    1.3519    1.8294   -4.6407 C   0  0  0  0  0
    1.3673    0.3429   -4.7319 C   0  0  0  0  0
    2.7471   -0.0761   -5.1371 C   0  0  0  0  0
    3.5387    1.1514   -5.1793 N   0  0  0  0  0
    2.7210    2.3358   -4.9584 C   0  0  0  0  0
    4.8879    1.0337   -5.3924 C   0  0  0  0  0
    5.3835   -0.0824   -5.5907 O   0  0  0  0  0
    5.7010    2.1399   -5.3684 N   0  0  0  0  0
    5.3909    3.5513   -5.1829 C   0  0  0  0  0
    6.7072    4.3011   -5.3916 C   0  0  0  0  0
    6.9227    5.4463   -4.4044 C   0  0  0  0  0
    7.6641    4.8467   -3.3014 N   0  0  0  0  0
    7.8915    3.4177   -3.5057 C   0  0  0  0  0
    7.7617    3.2617   -5.0242 C   0  0  0  0  0
    7.1443    1.9475   -5.4638 C   0  0  0  0  0
    7.6192    5.3363   -2.0144 C   0  0  0  0  0
    7.3845    6.6872   -1.7550 C   0  0  0  0  0
    7.3717    7.1604   -0.4421 C   0  0  0  0  0
    7.5976    6.2747    0.5980 C   0  0  0  0  0
    7.8305    4.9536    0.2724 C   0  0  0  0  0
    7.8488    4.4799   -0.9939 N   0  0  0  0  0
   -0.4109    1.0026   -2.9551 C   0  0  0  0  0
    3.0553    0.9541   -2.5649 H   0  0  0  0  0
    1.8543    0.0000   -1.6972 H   0  0  0  0  0
    1.8513    1.7689   -1.5689 H   0  0  0  0  0
    0.5653    2.3838   -5.1334 H   0  0  0  0  0
    0.5880   -0.1696   -5.2785 H   0  0  0  0  0
    2.7453   -0.5202   -6.1386 H   0  0  0  0  0
    3.1839   -0.7889   -4.4299 H   0  0  0  0  0
    2.7050    2.9266   -5.8783 H   0  0  0  0  0
    3.1010    2.9261   -4.1247 H   0  0  0  0  0
    5.0110    3.6890   -4.1668 H   0  0  0  0  0
    4.6449    3.8793   -5.9098 H   0  0  0  0  0
    6.7937    4.6278   -6.4339 H   0  0  0  0  0
    7.5320    6.2330   -4.8624 H   0  0  0  0  0
    5.9660    5.8816   -4.0921 H   0  0  0  0  0
    8.8888    3.1111   -3.1711 H   0  0  0  0  0
    7.1424    2.8194   -2.9716 H   0  0  0  0  0
    8.7246    3.4580   -5.5087 H   0  0  0  0  0
    7.3733    1.7437   -6.5164 H   0  0  0  0  0
    7.4769    1.0963   -4.8609 H   0  0  0  0  0
    7.2323    7.3891   -2.5668 H   0  0  0  0  0
    7.1966    8.2130   -0.2419 H   0  0  0  0  0
    7.6007    6.6035    1.6304 H   0  0  0  0  0
    8.0189    4.2115    1.0426 H   0  0  0  0  0
   -1.1040    1.0708   -3.8005 H   0  0  0  0  0
   -0.6047    1.8553   -2.2953 H   0  0  0  0  0
   -0.6370    0.0831   -2.4062 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2418357

>  <PubChem CID>
72163835

>  <Formula>
C19H26N4O

>  <Molecular Weight>
326.444000

>  <IUPAC Name>
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]methanone

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2C1CN(C2)C(=O)N3CC4CN(CC4C3)C5=CC=CC=N5)C

>  <Isomeric SMILES>
CC1([C@H]2[C@@H]1CN(C2)C(=O)N3C[C@H]4CN(C[C@H]4C3)C5=CC=CC=N5)C

>  <InChI Std. ID>
InChI=1S/C19H26N4O/c1-19(2)15-11-23(12-16(15)19)18(24)22-9-13-7-21(8-14(13)10-22)17-5-3-4-6-20-17/h3-6,13-16H,7-12H2,1-2H3/t13-,14+,15-,16+

>  <InChI Key>
BNPTVHTYSPQYAZ-GEEKYZPCSA-N

