
 CHEMBL3616859

 40 42  0  0  0  0  0  0  0  0999 V2000
    5.7893    0.7079    1.4450 C   0  0  0  0  0
    4.2693    0.5853    1.5430 C   0  0  0  0  0
    3.8490    0.2789    2.9808 C   0  0  0  0  0
    3.5855    1.8226    1.0553 C   0  0  0  0  0
    4.0080    3.0701    1.0934 N   0  0  0  0  0
    2.9579    3.7750    0.5722 C   0  0  0  0  0
    1.9127    3.0357    0.1971 N   0  0  0  0  0
    2.3372    1.8012    0.4969 N   0  0  0  0  0
    2.9686    5.4998    0.3554 S   0  0  0  0  0
    4.5267    5.6883   -0.5442 C   0  0  0  0  0
    4.5402    5.0336   -1.9408 C   0  0  0  0  0
    4.0919    6.1320   -2.9308 C   0  0  0  0  0
    4.6049    7.4099   -2.2879 C   0  0  0  0  0
    4.8408    7.1415   -0.8216 C   0  0  0  0  0
    3.8305    8.1936   -1.2462 C   0  0  0  0  0
    4.1424    9.6226   -1.0263 C   0  0  0  0  0
    5.1803   10.1667   -1.3649 O   0  0  0  0  0
    3.1721   10.2827   -0.3696 O   0  0  0  0  0
    2.5663    6.1453   -3.1977 C   0  0  0  0  0
    1.8969    7.1290   -3.4799 O   0  0  0  0  0
    1.9964    4.9231   -3.2189 O   0  0  0  0  0
    4.7708    5.9476   -4.2297 N   0  0  0  0  0
    6.1015    0.8990    0.4124 H   0  0  0  0  0
    6.2742   -0.2172    1.7758 H   0  0  0  0  0
    6.1701    1.5268    2.0658 H   0  0  0  0  0
    3.9620   -0.2574    0.9099 H   0  0  0  0  0
    4.1302    1.0897    3.6626 H   0  0  0  0  0
    4.3208   -0.6432    3.3367 H   0  0  0  0  0
    2.7633    0.1474    3.0535 H   0  0  0  0  0
    1.7337    1.0085    0.3101 H   0  0  0  0  0
    5.3285    5.2602    0.0683 H   0  0  0  0  0
    3.9671    4.1041   -2.0059 H   0  0  0  0  0
    5.5841    4.7578   -2.1518 H   0  0  0  0  0
    5.3793    7.9269   -2.8414 H   0  0  0  0  0
    5.7814    7.4626   -0.3894 H   0  0  0  0  0
    2.7771    7.9688   -1.1231 H   0  0  0  0  0
    3.5205   11.1938   -0.2874 H   0  0  0  0  0
    1.0596    5.0985   -3.4409 H   0  0  0  0  0
    5.7798    5.9891   -4.1035 H   0  0  0  0  0
    4.5189    6.7240   -4.8428 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 22  1  0  0  0
 12 19  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 37  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3616859

>  <PubChem CID>
71136654

>  <Formula>
C13H18N4O4S

>  <Molecular Weight>
326.371000

>  <IUPAC Name>
(1R,2S,4S,5R,6R)-2-amino-4-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]bicyclo[3.1.0]hexane-2,6-dicarboxylic acid

>  <XlogP>
-1.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)C1=NC(=NN1)SC2CC(C3C2C3C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
CC(C)C1=NC(=NN1)S[C@H]2C[C@]([C@H]3[C@@H]2[C@@H]3C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C13H18N4O4S/c1-4(2)9-15-12(17-16-9)22-5-3-13(14,11(20)21)8-6(5)7(8)10(18)19/h4-8H,3,14H2,1-2H3,(H,18,19)(H,20,21)(H,15,16,17)/t5-,6-,7-,8-,13-/m0/s1

>  <InChI Key>
INNYBEXRWKVEPM-JIUQRFSRSA-N

