44329042
  -OEChem-04252411182D

 51 54  0     1  0  0  0  0  0999 V2000
    9.1301    0.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641   -0.6657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    1.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -0.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8981    1.7003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3981    0.8343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321    0.3343    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8981    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7641    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6181    0.0133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4970    1.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2376    0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6860    3.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    2.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6521   -0.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221   -1.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0741    2.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3010    3.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4541    3.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6671    0.5243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 43  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  6  0  0  0
  8  9  1  0  0  0  0
  8 11  1  6  0  0  0
  8 30  1  0  0  0  0
  9 13  1  6  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44329042

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
602

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAGAAAAAAAAAA0YIAAAAAAAACRQAAAHgAQCAAADYyBmAAyDoBABgCIAiDSCAACCAAgIAAIiAGGCIgOJjKEsRqCeCCk0BEIqAe8//GegAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethyl-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,2<I>S</I>,3<I>S</I>)-2-[1-amino-1-carboxy-2-(9<I>H</I>-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethylcyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S,3S)-2-[2-azanyl-1-oxidanyl-1-oxidanylidene-3-(9H-xanthen-9-yl)propan-2-yl]-3-ethyl-cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S,3S)-2-[1-amino-1-carboxy-2-(9H-xanthen-9-yl)ethyl]-3-ethyl-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23NO5/c1-2-12-18(20(24)25)19(12)22(23,21(26)27)11-15-13-7-3-5-9-16(13)28-17-10-6-4-8-14(15)17/h3-10,12,15,18-19H,2,11,23H2,1H3,(H,24,25)(H,26,27)/t12-,18+,19+,22?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NBAKIHCDPVZWRB-LFNZXSRPSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
381.15762283

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@@H]([C@H]1C(CC2C3=CC=CC=C3OC4=CC=CC=C24)(C(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.15762283

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  3
17  19  8
17  21  8
18  20  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  27  8
26  28  8
7  29  6
8  11  6
9  13  6

$$$$