
 Botiacrine

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.8577   -0.0280   -0.0536 C   0  0  0  0  0
    2.3675   -0.1101   -0.3851 C   0  0  0  0  0
    3.0204    1.2263   -0.0417 C   0  0  0  0  0
    2.6283    2.3973   -0.7389 C   0  0  0  0  0
    3.2569    3.6221   -0.5357 C   0  0  0  0  0
    4.3133    3.6983    0.3513 C   0  0  0  0  0
    4.6940    2.5618    1.0657 C   0  0  0  0  0
    4.0192    1.3252    0.9365 C   0  0  0  0  0
    4.3877    0.2123    1.7667 N   0  0  0  0  0
    3.9237   -1.0982    1.4005 C   0  0  0  0  0
    4.3706   -2.2435    2.0985 C   0  0  0  0  0
    3.9215   -3.5308    1.7943 C   0  0  0  0  0
    2.9928   -3.7115    0.7894 C   0  0  0  0  0
    2.5193   -2.6020    0.0980 C   0  0  0  0  0
    2.9718   -1.2868    0.3831 C   0  0  0  0  0
    5.1900    0.3859    2.9052 C   0  0  0  0  0
    6.1905   -0.2554    3.2034 O   0  0  0  0  0
    4.5334    1.5365    4.0892 S   0  0  0  0  0
    4.0923    0.3278    5.3756 C   0  0  0  0  0
    3.4717    1.0582    6.5757 C   0  0  0  0  0
    3.0033    0.1536    7.6472 N   0  0  0  0  0
    4.1127   -0.5614    8.2830 C   0  0  0  0  0
    2.2736    0.9265    8.6581 C   0  0  0  0  0
    2.5590   -0.3633   -1.9063 C   0  0  0  0  0
    0.6973    0.1479    1.0175 H   0  0  0  0  0
    0.3266   -0.9500   -0.3158 H   0  0  0  0  0
    0.3575    0.7819   -0.5960 H   0  0  0  0  0
    1.8217    2.3629   -1.4683 H   0  0  0  0  0
    2.9373    4.5015   -1.0878 H   0  0  0  0  0
    4.8428    4.6360    0.4976 H   0  0  0  0  0
    5.5521    2.6715    1.7251 H   0  0  0  0  0
    5.0967   -2.1814    2.9045 H   0  0  0  0  0
    4.3015   -4.3840    2.3510 H   0  0  0  0  0
    2.6294   -4.7066    0.5467 H   0  0  0  0  0
    1.7687   -2.7760   -0.6704 H   0  0  0  0  0
    4.9990   -0.2091    5.6683 H   0  0  0  0  0
    3.3797   -0.3919    4.9590 H   0  0  0  0  0
    2.6054    1.6269    6.2102 H   0  0  0  0  0
    4.1859    1.7867    6.9835 H   0  0  0  0  0
    4.5860   -1.2567    7.5829 H   0  0  0  0  0
    3.7491   -1.1753    9.1150 H   0  0  0  0  0
    4.8774    0.1216    8.6699 H   0  0  0  0  0
    1.4058    1.4245    8.2113 H   0  0  0  0  0
    2.9046    1.6887    9.1299 H   0  0  0  0  0
    1.8843    0.2669    9.4415 H   0  0  0  0  0
    3.6244   -0.4278   -2.1619 H   0  0  0  0  0
    2.1235    0.4306   -2.5224 H   0  0  0  0  0
    2.0858   -1.2914   -2.2429 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 15  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 16  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
 23 44  1  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
Botiacrine

>  <PubChem CID>
71202

>  <Formula>
C20H24N2OS

>  <Molecular Weight>
340.485000

>  <IUPAC Name>
S-[2-(dimethylamino)ethyl] 9,9-dimethylacridine-10-carbothioate

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)SCCN(C)C)C

>  <Isomeric SMILES>
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)SCCN(C)C)C

>  <InChI Std. ID>
InChI=1S/C20H24N2OS/c1-20(2)15-9-5-7-11-17(15)22(18-12-8-6-10-16(18)20)19(23)24-14-13-21(3)4/h5-12H,13-14H2,1-4H3

>  <InChI Key>
QXRUCDDVUMKOPI-UHFFFAOYSA-N

