PC-Compounds ::= {
{
id {
id cid 131938
},
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,
n,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
4,
4,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17
},
aid2 {
2,
3,
5,
17,
36,
37,
18,
38,
18,
15,
16,
35,
9,
10,
14,
19,
12,
15,
20,
11,
21,
22,
13,
17,
23,
13,
24,
25,
26,
27,
16,
28,
29,
30,
31,
18,
32,
33,
34
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 14,
bottom 10,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 12,
bottom 15,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 17,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 7,
top 14,
bottom 18,
below 32,
parity clockwise,
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 {
{ 34037, 10, -4 },
{ 25357, 10, -4 },
{ 2907, 10, -3 },
{ 95338, 10, -4 },
{ 39003, 10, -4 },
{ 103998, 10, -4 },
{ 86678, 10, -4 },
{ 69357, 10, -4 },
{ 69357, 10, -4 },
{ 60418, 10, -4 },
{ 51357, 10, -4 },
{ 60418, 10, -4 },
{ 51357, 10, -4 },
{ 78018, 10, -4 },
{ 78018, 10, -4 },
{ 86678, 10, -4 },
{ 42716, 10, -4 },
{ 95338, 10, -4 },
{ 69423, 10, -4 },
{ 69423, 10, -4 },
{ 64464, 10, -4 },
{ 56482, 10, -4 },
{ 51393, 10, -4 },
{ 56482, 10, -4 },
{ 64464, 10, -4 },
{ 45249, 10, -4 },
{ 49267, 10, -4 },
{ 82003, 10, -4 },
{ 74032, 10, -4 },
{ 74032, 10, -4 },
{ 82003, 10, -4 },
{ 92047, 10, -4 },
{ 4672, 10, -3 },
{ 38749, 10, -4 },
{ 92047, 10, -4 },
{ 2, 10, 0 },
{ 32191, 10, -4 },
{ 100707, 10, -4 }
},
y {
{ -1102, 10, -4 },
{ -6068, 10, -4 },
{ 7578, 10, -4 },
{ 13623, 10, -4 },
{ -9781, 10, -4 },
{ -1377, 10, -4 },
{ -11377, 10, -4 },
{ -1377, 10, -4 },
{ -11377, 10, -4 },
{ 397, 10, -3 },
{ -1169, 10, -4 },
{ -16723, 10, -4 },
{ -11585, 10, -4 },
{ 3623, 10, -4 },
{ -16377, 10, -4 },
{ -1377, 10, -4 },
{ 3865, 10, -4 },
{ 3623, 10, -4 },
{ 7123, 10, -4 },
{ -19876, 10, -4 },
{ 8668, 10, -4 },
{ 876, 10, -3 },
{ 5031, 10, -4 },
{ -21514, 10, -4 },
{ -21421, 10, -4 },
{ -10524, 10, -4 },
{ -17422, 10, -4 },
{ 8373, 10, -4 },
{ 8373, 10, -4 },
{ -21126, 10, -4 },
{ -21126, 10, -4 },
{ -4477, 10, -4 },
{ 8599, 10, -4 },
{ 863, 10, -3 },
{ -14477, 10, -4 },
{ -2948, 10, -4 },
{ 12935, 10, -4 },
{ 16723, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
9,
11,
16
},
aid2 {
19,
20,
17,
18
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 368, 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 "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
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 "2021.10.14"
},
value binary '00000371E07238020000000000000000000000000000000000003C40
00000000000000B00000001E08100820000D28C98004000802C002100840009008800000000000
0000008188000002001200802004400004100090000198C8F08E80000000000000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-
decahydroisoquinoline-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-
decahydroisoquinoline-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,4aR,6S,8aR)-
6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-
3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-
decahydroisoquinoline-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-
decahydroisoquinoline-3-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3S,4aR,6S,8aR)-6-(phosphonomethyl)-1,2,3,4,4a,5,6,7,8,8a-
decahydroisoquinoline-3-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C11H20NO5P/c13-11(14)10-4-9-3-7(6-18(15,16)17)1-2
-8(9)5-12-10/h7-10,12H,1-6H2,(H,13,14)(H2,15,16,17)/t7-,8-,9+,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "STIRHCNEGQQBOY-QEYWKRMJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.10790974"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C11H20NO5P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2CNC(CC2CC1CP(=O)(O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H]2CN[C@@H](C[C@H]2C[C@H]1CP(=O)(O)O)C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "277.10790974"
}
},
count {
heavy-atom 18,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}