
 CHEMBL171519

 32 35  0  0  0  0  0  0  0  0999 V2000
   -1.6475    1.1287   -1.3750 C   0  0  0  0  0
   -2.8503    0.2250   -0.9512 C   0  0  0  0  0
   -2.5063   -0.8161    0.1986 C   0  0  0  0  0
   -1.1992   -1.6128   -0.0889 C   0  0  0  0  0
   -0.1072   -0.6779   -0.4210 C   0  0  0  0  0
   -0.3358    0.5376   -1.0131 C   0  0  0  0  0
    0.8807    1.1407   -1.1268 N   0  0  0  0  0
    1.8866    0.3892   -0.6418 N   0  0  0  0  0
    1.2796   -0.7216   -0.2093 C   0  0  0  0  0
   -3.5758   -1.7853    0.5608 N   0  0  0  0  0
   -4.8546   -1.4843   -0.0782 C   0  0  0  0  0
   -4.6900   -1.3293   -1.5692 C   0  0  0  0  0
   -5.5440   -1.9804   -2.4661 C   0  0  0  0  0
   -5.4035   -1.7665   -3.8339 C   0  0  0  0  0
   -4.4212   -0.8991   -4.3046 C   0  0  0  0  0
   -3.5600   -0.2491   -3.4141 C   0  0  0  0  0
   -3.6733   -0.4640   -2.0377 C   0  0  0  0  0
   -1.7356    2.0826   -0.8372 H   0  0  0  0  0
   -1.6534    1.3865   -2.4368 H   0  0  0  0  0
   -3.5711    0.9376   -0.5170 H   0  0  0  0  0
   -2.3246   -0.2169    1.1023 H   0  0  0  0  0
   -1.3491   -2.3007   -0.9314 H   0  0  0  0  0
   -0.9262   -2.2164    0.7852 H   0  0  0  0  0
    1.1026    2.0606   -1.4955 H   0  0  0  0  0
    1.8740   -1.5004    0.2515 H   0  0  0  0  0
   -3.3003   -2.7176    0.2506 H   0  0  0  0  0
   -5.2938   -0.5730    0.3448 H   0  0  0  0  0
   -5.5515   -2.2993    0.1475 H   0  0  0  0  0
   -6.3231   -2.6467   -2.1037 H   0  0  0  0  0
   -6.0699   -2.2685   -4.5331 H   0  0  0  0  0
   -4.3298   -0.7204   -5.3729 H   0  0  0  0  0
   -2.8223    0.4261   -3.8331 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8  9  2  0  0  0
  9 25  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL171519

>  <PubChem CID>
10537192

>  <Formula>
C14H15N3

>  <Molecular Weight>
225.295000

>  <IUPAC Name>
(6aR,11aS)-6,6a,7,10,11,11a-hexahydro-5H-pyrazolo[3,4-b]phenanthridine

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C2C(CC3=C1NN=C3)NCC4=CC=CC=C24

>  <Isomeric SMILES>
C1[C@@H]2[C@@H](CC3=C1NN=C3)NCC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C14H15N3/c1-2-4-11-9(3-1)7-15-14-5-10-8-16-17-13(10)6-12(11)14/h1-4,8,12,14-15H,5-7H2,(H,16,17)/t12-,14+/m0/s1

>  <InChI Key>
AJFYLTMGDGJNDW-GXTWGEPZSA-N

