
 CHEMBL3616852

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.1662    1.2554    0.5376 C   0  0  0  0  0
    0.9481    2.1015    0.1702 C   0  0  0  0  0
    0.2132    2.5657    1.4268 C   0  0  0  0  0
    1.3526    3.2725   -0.6641 C   0  0  0  0  0
    2.1907    4.2417   -0.3586 N   0  0  0  0  0
    2.1812    5.0317   -1.4753 C   0  0  0  0  0
    1.3817    4.6091   -2.4564 N   0  0  0  0  0
    0.8716    3.4905   -1.9247 N   0  0  0  0  0
    3.1394    6.4715   -1.6534 S   0  0  0  0  0
    4.4532    6.1578   -0.4493 C   0  0  0  0  0
    5.3963    4.9960   -0.8229 C   0  0  0  0  0
    6.5751    5.6311   -1.5934 C   0  0  0  0  0
    6.6825    7.0236   -0.9938 C   0  0  0  0  0
    5.3747    7.3490   -0.3155 C   0  0  0  0  0
    5.8641    8.2095   -1.4672 C   0  0  0  0  0
    6.3465    9.5803   -1.1948 C   0  0  0  0  0
    7.0084    9.9037   -0.2210 O   0  0  0  0  0
    5.9770   10.4713   -2.1330 O   0  0  0  0  0
    6.3740    5.6237   -3.1299 C   0  0  0  0  0
    6.7412    6.4897   -3.9096 O   0  0  0  0  0
    5.8551    4.4723   -3.6104 O   0  0  0  0  0
    7.8251    4.8981   -1.3036 N   0  0  0  0  0
    2.6833    0.9026   -0.3620 H   0  0  0  0  0
    1.8672    0.3767    1.1192 H   0  0  0  0  0
    2.8885    1.8250    1.1332 H   0  0  0  0  0
    0.2612    1.4696   -0.4079 H   0  0  0  0  0
    0.8572    3.1792    2.0671 H   0  0  0  0  0
   -0.1289    1.7076    2.0153 H   0  0  0  0  0
   -0.6659    3.1666    1.1676 H   0  0  0  0  0
    0.2177    2.9361   -2.4657 H   0  0  0  0  0
    3.9898    5.9587    0.5238 H   0  0  0  0  0
    4.9026    4.1751   -1.3512 H   0  0  0  0  0
    5.7653    4.5691    0.1213 H   0  0  0  0  0
    7.5991    7.2251   -0.4531 H   0  0  0  0  0
    5.4095    7.7483    0.6915 H   0  0  0  0  0
    5.3565    8.1228   -2.4211 H   0  0  0  0  0
    6.3648   11.3144   -1.8262 H   0  0  0  0  0
    5.8807    4.5909   -4.5813 H   0  0  0  0  0
    8.0122    4.9132   -0.3032 H   0  0  0  0  0
    8.6018    5.3804   -1.7572 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>
CHEMBL3616852

>  <PubChem CID>
71136655

>  <Formula>
C13H18N4O4S

>  <Molecular Weight>
326.371000

>  <IUPAC Name>
(1R,2S,4R,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+/m1/s1

>  <InChI Key>
INNYBEXRWKVEPM-VJVNAPCNSA-N

