
 SMR000220470

 42 45  0  0  0  0  0  0  0  0999 V2000
   -2.7275   -3.9362    4.9215 C   0  0  0  0  0
   -1.8959   -2.6610    4.8588 C   0  0  0  0  0
   -1.0204   -2.6318    3.6018 C   0  0  0  0  0
   -1.7596   -3.0538    2.3546 C   0  0  0  0  0
   -2.9501   -3.6777    2.4137 C   0  0  0  0  0
   -3.6305   -4.0650    3.6944 C   0  0  0  0  0
   -1.1170   -2.6901    1.0283 C   0  0  0  0  0
   -0.0570   -3.6917    0.5380 C   0  0  0  0  0
   -0.6964   -4.9642    0.2277 N   0  0  0  0  0
   -0.1194   -5.7920   -0.7165 C   0  0  0  0  0
    0.8869   -5.3728   -1.5104 N   0  0  0  0  0
    1.3639   -6.2074   -2.4538 C   0  0  0  0  0
    0.9618   -7.4533   -2.7368 N   0  0  0  0  0
   -0.0523   -7.8701   -1.9465 C   0  0  0  0  0
   -0.5926   -7.0808   -0.9440 C   0  0  0  0  0
   -1.6039   -7.8043   -0.3637 N   0  0  0  0  0
   -1.7272   -9.0400   -0.9585 C   0  0  0  0  0
   -2.6155  -10.0884   -0.6919 C   0  0  0  0  0
   -2.5196  -11.2339   -1.4881 C   0  0  0  0  0
   -1.5749  -11.3248   -2.5086 C   0  0  0  0  0
   -0.6902  -10.2694   -2.7577 C   0  0  0  0  0
   -0.7647   -9.1047   -1.9675 C   0  0  0  0  0
   -3.3384   -3.9454    5.8310 H   0  0  0  0  0
   -2.0580   -4.8032    4.9785 H   0  0  0  0  0
   -1.2641   -2.5770    5.7512 H   0  0  0  0  0
   -2.5650   -1.7898    4.8607 H   0  0  0  0  0
   -0.1578   -3.2948    3.7406 H   0  0  0  0  0
   -0.6310   -1.6145    3.4820 H   0  0  0  0  0
   -3.4752   -3.9311    1.4938 H   0  0  0  0  0
   -4.5163   -3.4301    3.8183 H   0  0  0  0  0
   -3.9854   -5.0995    3.6196 H   0  0  0  0  0
   -0.6603   -1.6965    1.1138 H   0  0  0  0  0
   -1.8949   -2.5922    0.2578 H   0  0  0  0  0
    0.7200   -3.8405    1.2959 H   0  0  0  0  0
    0.4174   -3.2519   -0.3466 H   0  0  0  0  0
   -1.0964   -5.4348    1.0278 H   0  0  0  0  0
    2.1725   -5.8182   -3.0639 H   0  0  0  0  0
   -2.1949   -7.4638    0.3799 H   0  0  0  0  0
   -3.3570  -10.0215    0.0974 H   0  0  0  0  0
   -3.1971  -12.0664   -1.3106 H   0  0  0  0  0
   -1.5231  -12.2228   -3.1204 H   0  0  0  0  0
    0.0426  -10.3382   -3.5557 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
SMR000220470

>  <PubChem CID>
944164

>  <Formula>
C18H20N4

>  <Molecular Weight>
292.386000

>  <IUPAC Name>
N-[2-(cyclohexen-1-yl)ethyl]-5H-pyrimido[5,4-b]indol-4-amine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(=CC1)CCNC2=NC=NC3=C2NC4=CC=CC=C43

>  <Isomeric SMILES>
C1CCC(=CC1)CCNC2=NC=NC3=C2NC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C18H20N4/c1-2-6-13(7-3-1)10-11-19-18-17-16(20-12-21-18)14-8-4-5-9-15(14)22-17/h4-6,8-9,12,22H,1-3,7,10-11H2,(H,19,20,21)

>  <InChI Key>
BGFVIPOCYPUSEB-UHFFFAOYSA-N

