70452405
  -OEChem-05082412392D

 49 53  0     1  0  0  0  0  0999 V2000
    7.1852    4.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0791    3.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    3.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9552    4.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8326   -2.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    1.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -0.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.2861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1692    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    1.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    1.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052    0.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0940    0.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1692    1.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687   -0.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871    4.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0872    4.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2702   -1.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0592    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4420   -3.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -1.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -3.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    1.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    0.8014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7061    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0395    2.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487    2.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0691    4.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    4.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -0.2089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    1.8703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7430    1.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    1.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3829    2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -2.6127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -3.8222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930   -4.8485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 10  2  1  1  0  0  0
  2 44  1  0  0  0  0
  3 18  2  0  0  0  0
  4 22  2  0  0  0  0
  5 29  1  0  0  0  0
  5 48  1  0  0  0  0
  6 30  1  0  0  0  0
  6 49  1  0  0  0  0
  7 30  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 17 34  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 27 45  1  0  0  0  0
 28 31  2  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70452405

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QIEAAAAAAFix8AAAHgAACAAADEzhngYyzvMIFgCoAyXyXAKCgCAhIiAImCF+bNgJZvbC9ZOWcAhm5hHL+Qe42fOegEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(19<I>S</I>)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(19S)-19-ethyl-7,19-bis(oxidanyl)-14,18-bis(oxidanylidene)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(19S)-19-ethyl-7,19-dihydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18N2O7/c1-2-22(30)15-7-17-19-13(8-24(17)20(28)14(15)9-31-21(22)29)11(6-18(26)27)12-5-10(25)3-4-16(12)23-19/h3-5,7,25,30H,2,6,8-9H2,1H3,(H,26,27)/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQPZZEFWEBOQHD-QFIPXVFZSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
422.11140092

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
422.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.11140092

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
11  17  8
12  17  8
14  16  8
14  19  8
15  18  8
19  23  8
10  2  5
23  24  8
23  27  8
24  28  8
27  29  8
28  31  8
29  31  8
8  12  8
8  18  8
9  16  8
9  24  8

$$$$