
 CHEMBL173658

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.3446    0.6129   -0.3408 C   0  0  0  0  0
   -3.1209   -0.7262   -0.3142 C   0  0  0  0  0
   -2.3860   -1.6325    0.7200 C   0  0  0  0  0
   -1.1215   -2.1169    0.0010 C   0  0  0  0  0
   -0.2907   -0.9048   -0.2972 C   0  0  0  0  0
    1.0810   -1.0079   -0.3937 C   0  0  0  0  0
    1.8919    0.0539   -0.4424 N   0  0  0  0  0
    1.2985    1.2498   -0.3955 C   0  0  0  0  0
   -0.0299    1.4674   -0.4377 N   0  0  0  0  0
   -0.8262    0.3808   -0.3949 C   0  0  0  0  0
    2.1319    2.3349   -0.2703 N   0  0  0  0  0
   -3.1672   -2.7367    1.2803 N   0  0  0  0  0
   -4.3539   -2.1472    1.9067 C   0  0  0  0  0
   -5.2256   -1.5416    0.8390 C   0  0  0  0  0
   -6.5880   -1.8635    0.7889 C   0  0  0  0  0
   -7.3665   -1.4313   -0.2786 C   0  0  0  0  0
   -6.8042   -0.6250   -1.2663 C   0  0  0  0  0
   -5.4523   -0.2675   -1.2076 C   0  0  0  0  0
   -4.6371   -0.7488   -0.1730 C   0  0  0  0  0
   -2.5696    1.1977    0.5597 H   0  0  0  0  0
   -2.6437    1.2150   -1.2064 H   0  0  0  0  0
   -2.9778   -1.1833   -1.3081 H   0  0  0  0  0
   -2.0751   -1.0214    1.5829 H   0  0  0  0  0
   -1.3598   -2.6454   -0.9312 H   0  0  0  0  0
   -0.5661   -2.8069    0.6456 H   0  0  0  0  0
    1.5795   -1.9721   -0.3779 H   0  0  0  0  0
    3.0647    2.0886   -0.5666 H   0  0  0  0  0
    1.7111    3.1710   -0.6447 H   0  0  0  0  0
   -3.4846   -3.3517    0.5327 H   0  0  0  0  0
   -4.0839   -1.3756    2.6421 H   0  0  0  0  0
   -4.8869   -2.9272    2.4599 H   0  0  0  0  0
   -7.0278   -2.5122    1.5436 H   0  0  0  0  0
   -8.4036   -1.7484   -0.3545 H   0  0  0  0  0
   -7.4116   -0.3135   -2.1125 H   0  0  0  0  0
   -5.0260    0.3046   -2.0285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL173658

>  <PubChem CID>
10538771

>  <Formula>
C15H16N4

>  <Molecular Weight>
252.321000

>  <IUPAC Name>
(6aR,12aS)-5,6,6a,7,12,12a-hexahydropyrimido[4,5-b]phenanthridin-10-amine

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1C2C(CC3=CN=C(N=C31)N)NCC4=CC=CC=C24

>  <Isomeric SMILES>
C1[C@@H]2[C@@H](CC3=CN=C(N=C31)N)NCC4=CC=CC=C24

>  <InChI Std. ID>
InChI=1S/C15H16N4/c16-15-18-8-10-5-14-12(6-13(10)19-15)11-4-2-1-3-9(11)7-17-14/h1-4,8,12,14,17H,5-7H2,(H2,16,18,19)/t12-,14+/m0/s1

>  <InChI Key>
AKSXJGUJIHQAOG-GXTWGEPZSA-N

