70972088
  -OEChem-05112418132D

 41 43  0     0  0  0  0  0  0999 V2000
    4.7320   -3.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.4928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    4.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008    3.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7830    2.7686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -1.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -2.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    1.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9641    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -4.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1953    3.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395   -2.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923   -2.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.7048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250   -4.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750   -4.7573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.5178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -1.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -3.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    1.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    1.5476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -5.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -5.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -4.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997    2.8334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    4.9928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 41  1  0  0  0  0
  5 23  2  0  0  0  0
  6 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70972088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQCAAADQzhngYyjpLIFkCoAy1y3ASCiCAvYiAIiKG/rNkPZrqEtTufOSrmxhGaqYf6/D7OIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]methylcarbamic acid

> <PUBCHEM_IUPAC_CAS_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-4-oxazolyl]methylcarbamic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]methylcarbamic acid

> <PUBCHEM_IUPAC_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-1,3-oxazol-4-yl]methylcarbamic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]-1,3-oxazol-4-yl]methylcarbamic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[3-(cyclopropylmethoxy)-4-methoxy-phenyl]oxazol-4-yl]methylcarbamic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O5/c1-21-13-5-4-11(6-14(13)22-8-10-2-3-10)15-18-12(9-23-15)7-17-16(19)20/h4-6,9-10,17H,2-3,7-8H2,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QNTQTLWKXPQCRS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
318.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
318.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)O)OCC3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CO2)CNC(=O)O)OCC3CC3

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
12  13  8
12  14  8
13  15  8
14  16  8
15  17  8
16  17  8
19  21  8
3  18  8
3  21  8
6  18  8
6  19  8

$$$$