PC-Compounds ::= {
{
id {
id cid 9896434
},
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
element {
p,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
22,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30
},
aid2 {
4,
7,
8,
9,
19,
28,
22,
29,
24,
23,
30,
26,
53,
54,
11,
26,
36,
12,
14,
31,
13,
32,
33,
15,
34,
35,
16,
18,
17,
20,
17,
21,
19,
24,
37,
22,
23,
38,
25,
39,
23,
25,
40,
27,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 10,
top 12,
bottom 14,
below 31,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 33274, 10, -4 },
{ 69007, 10, -4 },
{ 85842, 10, -4 },
{ 40631, 10, -4 },
{ 104296, 10, -4 },
{ 85272, 10, -4 },
{ 25918, 10, -4 },
{ 26501, 10, -4 },
{ 40048, 10, -4 },
{ 69666, 10, -4 },
{ 74005, 10, -4 },
{ 84005, 10, -4 },
{ 9024, 10, -3 },
{ 6777, 10, -3 },
{ 88015, 10, -4 },
{ 69995, 10, -4 },
{ 79005, 10, -4 },
{ 57865, 10, -4 },
{ 78067, 10, -4 },
{ 96711, 10, -4 },
{ 6247, 10, -3 },
{ 86628, 10, -4 },
{ 96012, 10, -4 },
{ 50175, 10, -4 },
{ 52493, 10, -4 },
{ 753, 10, -2 },
{ 70961, 10, -4 },
{ 68145, 10, -4 },
{ 94082, 10, -4 },
{ 113289, 10, -4 },
{ 67844, 10, -4 },
{ 89591, 10, -4 },
{ 82625, 10, -4 },
{ 95826, 10, -4 },
{ 94106, 10, -4 },
{ 63484, 10, -4 },
{ 56556, 10, -4 },
{ 102265, 10, -4 },
{ 63919, 10, -4 },
{ 47964, 10, -4 },
{ 76547, 10, -4 },
{ 68271, 10, -4 },
{ 65375, 10, -4 },
{ 61968, 10, -4 },
{ 6761, 10, -3 },
{ 74322, 10, -4 },
{ 9057, 10, -3 },
{ 99192, 10, -4 },
{ 97595, 10, -4 },
{ 116001, 10, -4 },
{ 118865, 10, -4 },
{ 110578, 10, -4 },
{ 2, 10, 0 },
{ 28351, 10, -4 }
},
y {
{ -1627, 10, -4 },
{ -22731, 10, -4 },
{ -344, 10, -2 },
{ 5147, 10, -4 },
{ -25513, 10, -4 },
{ 30308, 10, -4 },
{ -84, 10, -2 },
{ 573, 10, -3 },
{ -8983, 10, -4 },
{ 22793, 10, -4 },
{ 13783, 10, -4 },
{ 13783, 10, -4 },
{ 5965, 10, -4 },
{ 5965, 10, -4 },
{ -3784, 10, -4 },
{ -3784, 10, -4 },
{ -8123, 10, -4 },
{ 9188, 10, -4 },
{ -18497, 10, -4 },
{ -9519, 10, -4 },
{ -10986, 10, -4 },
{ -24431, 10, -4 },
{ -19912, 10, -4 },
{ 2163, 10, -4 },
{ -7993, 10, -4 },
{ 31055, 10, -4 },
{ 40065, 10, -4 },
{ -32694, 10, -4 },
{ -40065, 10, -4 },
{ -21139, 10, -4 },
{ 14478, 10, -4 },
{ 16473, 10, -4 },
{ 19828, 10, -4 },
{ 3275, 10, -4 },
{ 10812, 10, -4 },
{ 23256, 10, -4 },
{ 15248, 10, -4 },
{ -6764, 10, -4 },
{ -17014, 10, -4 },
{ -12227, 10, -4 },
{ 42755, 10, -4 },
{ 45651, 10, -4 },
{ 37375, 10, -4 },
{ -32159, 10, -4 },
{ -38871, 10, -4 },
{ -33229, 10, -4 },
{ -45174, 10, -4 },
{ -43577, 10, -4 },
{ -34956, 10, -4 },
{ -26715, 10, -4 },
{ -18428, 10, -4 },
{ -15564, 10, -4 },
{ -655, 10, -3 },
{ 11648, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
22,
24
},
aid2 {
10,
16,
18,
17,
20,
21,
19,
24,
22,
23,
25,
23,
25
}
}
}
}
}
},
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 { 642, 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 8
},
{
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 3
},
{
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 6
},
{
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 '00000371E07A3C020000000000000000000000000000000000003060
00000600000000014000001E00100820000C2CC19806320682C005108842215210808208002020
000888800E8C880D272284B11B84302A65D6158AA807B0F0FF0EA0000108001840004000021000
308000000000000000'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 "[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,
7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate"
},
{
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 "[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,
7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate"
},
{
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 "[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.
4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen
phosphate"
},
{
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 "[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,
7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate"
},
{
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 "[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,
7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate"
},
{
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 "[(8S)-8-acetamido-13,14,15-trimethoxy-5-tricyclo[9.4.0.02,
7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl] dihydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H24NO8P/c1-11(22)21-16-8-5-12-9-17(26-2)19(27-
3)20(28-4)18(12)14-7-6-13(10-15(14)16)29-30(23,24)25/h6-7,9-10,16H,5,8H2,1-4H3
,(H,21,22)(H2,23,24,25)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UGBMEXLBFDAOGL-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 13, 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 "437.12395372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H24NO8P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "437.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)OP(=O)(O)O)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1C=C(C=C3)OP(=O)(O)O)OC)O
C)OC"
},
{
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 { 124, 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 "437.12395372"
}
},
count {
heavy-atom 30,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}