PC-Compounds ::= {
{
id {
id cid 59297023
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
4,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
19,
19,
19,
20,
20,
21,
21,
22,
24,
24
},
aid2 {
2,
3,
5,
19,
10,
11,
13,
35,
18,
22,
24,
23,
24,
12,
18,
30,
11,
12,
25,
13,
26,
14,
27,
15,
28,
15,
16,
29,
17,
20,
18,
21,
31,
32,
33,
22,
34,
23,
36,
23,
37,
38
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 5,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 12,
bottom 11,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 3,
top 10,
bottom 13,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 10,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 4,
top 15,
bottom 11,
below 28,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38
},
conformers {
{
x {
{ 96331, 10, -4 },
{ 90187, 10, -4 },
{ 90316, 10, -4 },
{ 71377, 10, -4 },
{ 104375, 10, -4 },
{ 62596, 10, -4 },
{ 26079, 10, -4 },
{ 26079, 10, -4 },
{ 71256, 10, -4 },
{ 80356, 10, -4 },
{ 80436, 10, -4 },
{ 71256, 10, -4 },
{ 71415, 10, -4 },
{ 62596, 10, -4 },
{ 62435, 10, -4 },
{ 53935, 10, -4 },
{ 53935, 10, -4 },
{ 62596, 10, -4 },
{ 104466, 10, -4 },
{ 44996, 10, -4 },
{ 44996, 10, -4 },
{ 35935, 10, -4 },
{ 35935, 10, -4 },
{ 2, 10, 0 },
{ 81157, 10, -4 },
{ 81368, 10, -4 },
{ 78584, 10, -4 },
{ 76779, 10, -4 },
{ 5703, 10, -3 },
{ 76625, 10, -4 },
{ 10086, 10, -3 },
{ 10951, 10, -3 },
{ 108071, 10, -4 },
{ 45068, 10, -4 },
{ 65996, 10, -4 },
{ 45068, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 }
},
y {
{ -5768, 10, -4 },
{ 2568, 10, -4 },
{ -14197, 10, -4 },
{ -26307, 10, -4 },
{ 172, 10, -4 },
{ 29386, 10, -4 },
{ 1004, 10, -4 },
{ 17768, 10, -4 },
{ 14386, 10, -4 },
{ -683, 10, -4 },
{ -11098, 10, -4 },
{ 4386, 10, -4 },
{ -16307, 10, -4 },
{ -614, 10, -4 },
{ -11029, 10, -4 },
{ 4386, 10, -4 },
{ 14386, 10, -4 },
{ 19386, 10, -4 },
{ -11583, 10, -4 },
{ -961, 10, -4 },
{ 19732, 10, -4 },
{ 4178, 10, -4 },
{ 14594, 10, -4 },
{ 9386, 10, -4 },
{ 778, 10, -3 },
{ -19547, 10, -4 },
{ 8693, 10, -4 },
{ -19417, 10, -4 },
{ -14067, 10, -4 },
{ 17486, 10, -4 },
{ -16627, 10, -4 },
{ -15188, 10, -4 },
{ -6539, 10, -4 },
{ -716, 10, -3 },
{ -29386, 10, -4 },
{ 25932, 10, -4 },
{ 13533, 10, -4 },
{ 5239, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
10,
11,
12,
13,
16,
16,
17,
20,
21,
22
},
aid2 {
19,
25,
26,
27,
4,
17,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 666, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371C07238020000000000000000000000000001224000003C40
80000000000048B10000001E08100820000C3CE19807320E82C007108842215210808208002420
000088810E8CC81F363284B51BA4712A67D6119FB987BADDF3DEA0000100001040004000020000
208000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(13R,14S,18R,19S)-19-hydroxy-16-methyl-16-oxo-5,7,15,17-te
traoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20)
,2,4(8),9-tetraen-11-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(13R,14S,18R,19S)-19-hydroxy-16-methyl-16-oxo-5,7,15,17-te
traoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-1(20
),2,4(8),9-tetraen-11-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(13R,14S,18R,19S)-19-hydroxy-1
6-methyl-16-oxo-5,7,15,17-tetraoxa-12-aza-16λ5-phosphapentac
yclo[11.7.0.02,10.04,8.014,18]icosa-1(20),2,4
(8),9-tetraen-11-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(13R,14S,18R,19S)-19-hydroxy-16-methyl-16-oxo-5,7,15,17-te
traoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]icosa-1(20)
,2,4(8),9-tetraen-11-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(13R,14S,18R,19S)-16-methyl-19-oxidanyl-16-oxidanylidene-5
,7,15,17-tetraoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]
icosa-1(20),2,4(8),9-tetraen-11-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(13R,14S,18R,19S)-19-hydroxy-16-keto-16-methyl-5,7,15,17-t
etraoxa-12-aza-16lambda5-phosphapentacyclo[11.7.0.02,10.04,8.014,18]eicosa-1(2
0),2,4(8),9-tetraen-11-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C15H14NO7P/c1-24(19)22-13-9(17)2-7-6-3-10-11(21-5
-20-10)4-8(6)15(18)16-12(7)14(13)23-24/h2-4,9,12-14,17H,5H2,1H3,(H,16,18)/t9-,
12+,13+,14-,24?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IGLXRTDMBRBLEF-NOMZHJQSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -1, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.05078878"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C15H14NO7P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CP1(=O)OC2C(C=C3C(C2O1)NC(=O)C4=CC5=C(C=C34)OCO5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CP1(=O)O[C@@H]2[C@H](C=C3[C@H]([C@@H]2O1)NC(=O)C4=CC5=C(C=
C34)OCO5)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 103, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.05078878"
}
},
count {
heavy-atom 24,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}