
 BDBM61510

 55 57  0  0  0  0  0  0  0  0999 V2000
    4.8178   -1.1748   -2.8552 C   0  0  0  0  0
    4.4695   -0.2904   -1.6683 C   0  0  0  0  0
    3.5514    0.7538   -2.0336 O   0  0  0  0  0
    4.1139    1.7897   -2.7392 C   0  0  0  0  0
    5.3082    1.8558   -3.0065 O   0  0  0  0  0
    3.1402    2.8016   -3.1623 C   0  0  0  0  0
    1.9079    3.0458   -2.5592 C   0  0  0  0  0
    1.0967    4.3379   -3.3100 S   0  0  0  0  0
    2.3460    4.6350   -4.4165 C   0  0  0  0  0
    3.3786    3.7249   -4.2768 C   0  0  0  0  0
    4.5963    3.6801   -5.1532 C   0  0  0  0  0
    2.1828    5.7672   -5.3780 C   0  0  0  0  0
    1.3114    2.3781   -1.4834 N   0  0  0  0  0
    0.1686    2.7950   -0.8077 C   0  0  0  0  0
   -0.4656    3.8225   -1.0387 O   0  0  0  0  0
   -0.2480    1.9218    0.3738 C   0  0  0  0  0
   -1.0755    0.6908    0.0250 C   0  0  0  0  0
   -2.3533    1.0938   -0.4983 N   0  0  0  0  0
   -3.0710    2.0617    0.1565 C   0  0  0  0  0
   -4.6465    2.3311   -0.3310 S   0  0  0  0  0
   -2.4601    2.7140    1.1965 N   0  0  0  0  0
   -1.1645    2.7015    1.3050 C   0  0  0  0  0
   -0.5330    3.4764    2.4302 C   0  0  0  0  0
   -0.3707   -0.3631   -0.7953 C   0  0  0  0  0
    0.3816   -1.3443   -0.1277 C   0  0  0  0  0
    0.9999   -2.3764   -0.8326 C   0  0  0  0  0
    0.8899   -2.4446   -2.2233 C   0  0  0  0  0
    0.1614   -1.4582   -2.8971 C   0  0  0  0  0
   -0.4570   -0.4211   -2.1918 C   0  0  0  0  0
    1.5019   -3.5978   -2.9626 C   0  0  0  0  0
    5.4325   -2.0228   -2.5375 H   0  0  0  0  0
    5.3739   -0.6234   -3.6197 H   0  0  0  0  0
    3.9111   -1.5535   -3.3375 H   0  0  0  0  0
    5.3703    0.1313   -1.2063 H   0  0  0  0  0
    3.9710   -0.8933   -0.9033 H   0  0  0  0  0
    5.4827    3.9925   -4.5935 H   0  0  0  0  0
    4.5020    4.3327   -6.0251 H   0  0  0  0  0
    4.7528    2.6642   -5.5326 H   0  0  0  0  0
    3.1397    6.0794   -5.8051 H   0  0  0  0  0
    1.7530    6.6466   -4.8848 H   0  0  0  0  0
    1.5198    5.4741   -6.1986 H   0  0  0  0  0
    1.7953    1.5422   -1.1702 H   0  0  0  0  0
    0.6542    1.6359    0.9296 H   0  0  0  0  0
   -1.3418    0.1922    0.9718 H   0  0  0  0  0
   -2.8757    0.5112   -1.1418 H   0  0  0  0  0
   -1.1430    4.3497    2.6760 H   0  0  0  0  0
    0.4685    3.8101    2.1461 H   0  0  0  0  0
   -0.4609    2.8288    3.3085 H   0  0  0  0  0
    0.4627   -1.3360    0.9585 H   0  0  0  0  0
    1.5482   -3.1419   -0.2875 H   0  0  0  0  0
    0.0533   -1.4980   -3.9797 H   0  0  0  0  0
   -1.0220    0.3262   -2.7470 H   0  0  0  0  0
    1.4929   -3.4308   -4.0442 H   0  0  0  0  0
    0.9424   -4.5149   -2.7512 H   0  0  0  0  0
    2.5436   -3.7362   -2.6560 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
BDBM61510

>  <PubChem CID>
91897476

>  <Formula>
C22H25N3O3S2

>  <Molecular Weight>
443.580000

>  <IUPAC Name>
ethyl 4,5-dimethyl-2-[[4-methyl-6-(4-methylphenyl)-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carbonyl]amino]thiophene-3-carboxylate

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2C(NC(=S)N=C2C)C3=CC=C(C=C3)C

>  <Isomeric SMILES>
CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2C(NC(=S)N=C2C)C3=CC=C(C=C3)C

>  <InChI Std. ID>
InChI=1S/C22H25N3O3S2/c1-6-28-21(27)16-12(3)14(5)30-20(16)25-19(26)17-13(4)23-22(29)24-18(17)15-9-7-11(2)8-10-15/h7-10,17-18H,6H2,1-5H3,(H,24,29)(H,25,26)

>  <InChI Key>
BIDAPMPIGQDACM-UHFFFAOYSA-N

