5746
  -OEChem-08092309002D

 42 45  0     1  0  0  0  0  0999 V2000
    7.1060    1.0891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768    2.8626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338   -0.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7465   -1.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7756    3.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    2.2647    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.6327   -0.5873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434   -2.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060    2.2647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2970    1.6769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7970    3.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    3.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9873    0.7322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6852    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932    0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737   -0.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3130   -0.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0195    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775    1.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    0.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7518   -1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    1.8039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8617    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3652    3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5999    0.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0871   -0.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0052    0.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5859    1.7480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7673    2.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1307    1.9604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    1.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    0.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257   -0.4612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7070   -3.2157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7267   -2.7772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  2  0  0  0  0
  5 24  2  0  0  0  0
 10  6  1  6  0  0  0
 12  6  1  6  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  6  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5746

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
757

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzuAAAAAAAAAAAAAAAFgAAAWIAAAAsQAAAAAAQAEAAAAAAHgAQAAAADSzhgAYCCAPABACIAoRQWAAAAAAgAAAACIGIAEkCQBIAwCAdAAAH0ACYAUO+2YGeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
carbamic acid [(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(4<I>S</I>,6<I>S</I>,7<I>R</I>,8<I>S</I>)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0<SUP>2,7</SUP>.0<SUP>4,6</SUP>]trideca-1(9),11-dien-8-yl]methyl carbamate

> <PUBCHEM_IUPAC_NAME>
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(4S,6S,7R,8S)-11-azanyl-7-methoxy-12-methyl-10,13-bis(oxidanylidene)-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbamic acid [(4S,6S,7R,8S)-11-amino-10,13-diketo-7-methoxy-12-methyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7+,13+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWIBSHFKIJFRCO-WUDYKRTCSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
334.12771969

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
334.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.12771969

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
11  1  5
14  17  6
10  6  6
12  6  6

$$$$
