PC-Compounds ::= {
{
id {
id cid 16759786
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
25,
25,
26,
28,
29,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
38,
38,
38
},
aid2 {
31,
37,
24,
33,
24,
27,
34,
28,
35,
26,
27,
30,
38,
30,
14,
19,
23,
16,
18,
26,
16,
21,
14,
15,
16,
17,
20,
39,
18,
40,
41,
19,
22,
24,
42,
25,
21,
27,
30,
28,
43,
44,
45,
46,
29,
47,
31,
29,
48,
32,
36,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
37,
59,
60,
61,
62,
63
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 14,
top 15,
bottom 16,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 20,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 15,
bottom 24,
below 42,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 6831, 10, -3 },
{ 32001, 10, -4 },
{ 38801, 10, -4 },
{ 9664, 10, -3 },
{ 2672, 10, -3 },
{ 49145, 10, -4 },
{ 86298, 10, -4 },
{ 9084, 10, -3 },
{ 97824, 10, -4 },
{ 66767, 10, -4 },
{ 5646, 10, -3 },
{ 72179, 10, -4 },
{ 61767, 10, -4 },
{ 69857, 10, -4 },
{ 51879, 10, -4 },
{ 62696, 10, -4 },
{ 53677, 10, -4 },
{ 49197, 10, -4 },
{ 56767, 10, -4 },
{ 79437, 10, -4 },
{ 80606, 10, -4 },
{ 43523, 10, -4 },
{ 72645, 10, -4 },
{ 4, 10, 0 },
{ 49917, 10, -4 },
{ 57334, 10, -4 },
{ 87459, 10, -4 },
{ 36493, 10, -4 },
{ 39712, 10, -4 },
{ 89757, 10, -4 },
{ 66399, 10, -4 },
{ 75143, 10, -4 },
{ 22804, 10, -4 },
{ 104662, 10, -4 },
{ 2, 10, 0 },
{ 82459, 10, -4 },
{ 78236, 10, -4 },
{ 99991, 10, -4 },
{ 7613, 10, -3 },
{ 51118, 10, -4 },
{ 45688, 10, -4 },
{ 48795, 10, -4 },
{ 41675, 10, -4 },
{ 77661, 10, -4 },
{ 76289, 10, -4 },
{ 67629, 10, -4 },
{ 51901, 10, -4 },
{ 35581, 10, -4 },
{ 75897, 10, -4 },
{ 2037, 10, -3 },
{ 17102, 10, -4 },
{ 25238, 10, -4 },
{ 108364, 10, -4 },
{ 109636, 10, -4 },
{ 10096, 10, -3 },
{ 24592, 10, -4 },
{ 15834, 10, -4 },
{ 15408, 10, -4 },
{ 88545, 10, -4 },
{ 81243, 10, -4 },
{ 97492, 10, -4 },
{ 105665, 10, -4 },
{ 102491, 10, -4 }
},
y {
{ -32452, 10, -4 },
{ -2089, 10, -4 },
{ -18019, 10, -4 },
{ 13987, 10, -4 },
{ 19315, 10, -4 },
{ -24151, 10, -4 },
{ 27881, 10, -4 },
{ -12346, 10, -4 },
{ 3504, 10, -4 },
{ 25578, 10, -4 },
{ -8452, 10, -4 },
{ -4495, 10, -4 },
{ 10189, 10, -4 },
{ 16067, 10, -4 },
{ 7116, 10, -4 },
{ -185, 10, -4 },
{ 16067, 10, -4 },
{ -4165, 10, -4 },
{ 25578, 10, -4 },
{ 11978, 10, -4 },
{ 1627, 10, -4 },
{ 13745, 10, -4 },
{ 33668, 10, -4 },
{ -8091, 10, -4 },
{ 33425, 10, -4 },
{ -18413, 10, -4 },
{ 17949, 10, -4 },
{ 21432, 10, -4 },
{ 31338, 10, -4 },
{ -2405, 10, -4 },
{ -22637, 10, -4 },
{ -17786, 10, -4 },
{ -6015, 10, -4 },
{ 19958, 10, -4 },
{ 2672, 10, -3 },
{ -24604, 10, -4 },
{ -33668, 10, -4 },
{ -16378, 10, -4 },
{ 21803, 10, -4 },
{ 13269, 10, -4 },
{ 7458, 10, -4 },
{ -10352, 10, -4 },
{ 7826, 10, -4 },
{ 30024, 10, -4 },
{ 38684, 10, -4 },
{ 37312, 10, -4 },
{ 39299, 10, -4 },
{ 35962, 10, -4 },
{ -11632, 10, -4 },
{ -313, 10, -4 },
{ -8449, 10, -4 },
{ -11717, 10, -4 },
{ 14985, 10, -4 },
{ 2366, 10, -3 },
{ 24932, 10, -4 },
{ 30887, 10, -4 },
{ 31312, 10, -4 },
{ 22554, 10, -4 },
{ -23419, 10, -4 },
{ -3909, 10, -3 },
{ -22052, 10, -4 },
{ -18878, 10, -4 },
{ -10704, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
13,
14,
17,
17,
18,
19,
22,
25,
28,
31,
32,
36
},
aid2 {
31,
37,
15,
39,
19,
22,
24,
25,
28,
29,
29,
32,
36,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 111, 10, 1 }
},
{
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 11
},
{
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 0
},
{
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 8
},
{
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 '00000371E07B3C00400000000000000000000000000162C480003040
0000000000005801C000001E04000000000E2CC5D806B3CF83000408AC0227F27C00830881252A
10498819AE6CC80E263AE4FDBB85312866C611F8E9C7B8D9F39F80400100000200000080020000
040000000000000000'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 "trimethyl
(1S,9R,15S)-4-methoxy-8-methyl-14-(thiophene-2-carbonyl)-8,12,14-triazatetrac
yclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "(1S,9R,15S)-4-methoxy-8-methyl-14-[oxo(thiophen-2-yl)methy
l]-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-
10,11,15-tricarboxylic acid trimethyl ester"
},
{
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 "trimethyl
(1S,9R,15S)-4-methoxy-8-methyl-14-(thiophene-2-carbonyl)
-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7)
,3,5,10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "trimethyl
(1S,9R,15S)-4-methoxy-8-methyl-14-(thiophene-2-carbonyl)-8,12,14-triazatetrac
yclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "trimethyl
(1S,9R,15S)-4-methoxy-8-methyl-14-thiophen-2-ylcarbonyl-8,12,14-triazatetracy
clo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate"
},
{
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 "(1S,9R,15S)-4-methoxy-8-methyl-14-(2-thenoyl)-8,12,14-tria
zatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricar
boxylic acid trimethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H25N3O8S/c1-28-15-9-8-13(34-2)11-14(15)26-12-1
6(22(31)35-3)29(21(30)17-7-6-10-38-17)25(26)27-19(24(33)37-5)18(20(26)28)23(32
)36-4/h6-11,16,20H,12H2,1-5H3/t16-,20-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HWPKCTOCMXHMTP-DYAGGBNNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "539.13623594"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N3O8S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "539.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C2C(=C(N=C3C2(CC(N3C(=O)C4=CC=CS4)C(=O)OC)C5=C1C=CC(=C5
)OC)C(=O)OC)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]2C(=C(N=C3[C@@]2(C[C@H](N3C(=O)C4=CC=CS4)C(=O)OC)C
5=C1C=CC(=C5)OC)C(=O)OC)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 152, 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 "539.13623594"
}
},
count {
heavy-atom 38,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}