
 CHEMBL3955458

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.0692   -3.0323    0.2521 C   0  0  0  0  0
   -0.5945   -2.0374    1.1056 C   0  0  0  0  0
    0.7778   -1.8366    1.2521 C   0  0  0  0  0
    1.6922   -2.6388    0.5551 C   0  0  0  0  0
    1.2045   -3.6338   -0.3043 C   0  0  0  0  0
   -0.1685   -3.8295   -0.4537 C   0  0  0  0  0
    3.1712   -2.3847    0.6710 C   0  0  0  0  0
    3.5051   -1.4070   -0.3130 O   0  0  0  0  0
    4.9261   -1.2339   -0.4862 C   0  0  0  0  0
    5.3310   -1.9250   -1.8113 C   0  0  0  0  0
    4.9936   -0.9150   -2.8732 C   0  0  0  0  0
    5.9201    0.1387   -3.4178 C   0  0  0  0  0
    5.0189    0.4583   -2.2347 C   0  0  0  0  0
    5.2655    0.2729   -0.7380 C   0  0  0  0  0
    4.3444    1.1467    0.1504 C   0  0  0  0  0
    3.4377    1.8836   -0.2000 O   0  0  0  0  0
    4.6753    1.0674    1.4656 O   0  0  0  0  0
    6.6580    0.6593   -0.4292 N   0  0  0  0  0
    7.3926    0.0485   -3.4339 C   0  0  0  0  0
    8.0699    0.5059   -4.3386 O   0  0  0  0  0
    7.9773   -0.6142   -2.4171 O   0  0  0  0  0
    4.5902   -3.1214   -2.0320 O   0  0  0  0  0
   -2.1395   -3.1802    0.1301 H   0  0  0  0  0
   -1.2974   -1.4085    1.6477 H   0  0  0  0  0
    1.1318   -1.0412    1.9023 H   0  0  0  0  0
    1.8910   -4.2590   -0.8704 H   0  0  0  0  0
   -0.5398   -4.5979   -1.1277 H   0  0  0  0  0
    3.7300   -3.3151    0.5105 H   0  0  0  0  0
    3.4222   -2.0043    1.6681 H   0  0  0  0  0
    5.4664   -1.6401    0.3775 H   0  0  0  0  0
    6.3880   -2.1924   -1.8101 H   0  0  0  0  0
    4.1189   -1.1767   -3.4568 H   0  0  0  0  0
    5.5784    0.5883   -4.3507 H   0  0  0  0  0
    4.1747    1.1114   -2.4351 H   0  0  0  0  0
    4.0674    1.7188    1.8738 H   0  0  0  0  0
    7.2996   -0.0072   -0.8633 H   0  0  0  0  0
    6.7927    0.5746    0.5801 H   0  0  0  0  0
    8.9277   -0.5537   -2.6616 H   0  0  0  0  0
    3.6538   -2.8666   -1.9154 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 10 31  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 35  1  0  0  0
 18 36  1  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
M  END

>  <Chemical Name>
CHEMBL3955458

>  <PubChem CID>
134144056

>  <Formula>
C15H17NO6

>  <Molecular Weight>
307.302000

>  <IUPAC Name>
(1S,2R,3S,4R,5R,6R)-2-amino-4-hydroxy-3-phenylmethoxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2C(C3C(C3C2(C(=O)O)N)C(=O)O)O

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

>  <InChI Std. ID>
InChI=1S/C15H17NO6/c16-15(14(20)21)10-8(9(10)13(18)19)11(17)12(15)22-6-7-4-2-1-3-5-7/h1-5,8-12,17H,6,16H2,(H,18,19)(H,20,21)/t8-,9-,10-,11+,12+,15+/m0/s1

>  <InChI Key>
KPKSEPNXKJWVTO-AFJGUQMISA-N

