PC-Compounds ::= {
{
id {
id cid 57944100
},
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
},
element {
s,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
18,
18,
19,
19,
20,
22,
23,
24,
24,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
7,
25,
32,
16,
28,
20,
29,
21,
30,
22,
23,
9,
23,
39,
10,
12,
34,
11,
35,
36,
13,
37,
38,
15,
18,
14,
17,
15,
16,
19,
20,
21,
40,
22,
41,
24,
42,
21,
25,
26,
25,
43,
27,
31,
33,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 7,
top 25,
bottom 32,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 10,
bottom 12,
below 34,
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
},
conformers {
{
x {
{ 26802, 10, -4 },
{ 57642, 10, -4 },
{ 74477, 10, -4 },
{ 92931, 10, -4 },
{ 30886, 10, -4 },
{ 73906, 10, -4 },
{ 2, 10, 0 },
{ 58301, 10, -4 },
{ 6264, 10, -3 },
{ 7264, 10, -3 },
{ 78875, 10, -4 },
{ 56405, 10, -4 },
{ 7665, 10, -3 },
{ 6764, 10, -3 },
{ 5863, 10, -3 },
{ 66702, 10, -4 },
{ 85346, 10, -4 },
{ 4754, 10, -3 },
{ 52464, 10, -4 },
{ 75262, 10, -4 },
{ 84647, 10, -4 },
{ 38721, 10, -4 },
{ 63934, 10, -4 },
{ 42656, 10, -4 },
{ 36551, 10, -4 },
{ 59596, 10, -4 },
{ 65229, 10, -4 },
{ 5678, 10, -3 },
{ 82717, 10, -4 },
{ 101924, 10, -4 },
{ 49624, 10, -4 },
{ 23854, 10, -4 },
{ 6089, 10, -3 },
{ 56479, 10, -4 },
{ 78226, 10, -4 },
{ 7126, 10, -3 },
{ 84461, 10, -4 },
{ 82741, 10, -4 },
{ 52118, 10, -4 },
{ 909, 10, -2 },
{ 47507, 10, -4 },
{ 55124, 10, -4 },
{ 39951, 10, -4 },
{ 69667, 10, -4 },
{ 70263, 10, -4 },
{ 50603, 10, -4 },
{ 56245, 10, -4 },
{ 62957, 10, -4 },
{ 79205, 10, -4 },
{ 87826, 10, -4 },
{ 8623, 10, -3 },
{ 104636, 10, -4 },
{ 1075, 10, -2 },
{ 99212, 10, -4 },
{ 46933, 10, -4 },
{ 46131, 10, -4 },
{ 1793, 10, -3 },
{ 22027, 10, -4 },
{ 29779, 10, -4 },
{ 66476, 10, -4 },
{ 582, 10, -2 },
{ 55304, 10, -4 }
},
y {
{ -14556, 10, -4 },
{ -31368, 10, -4 },
{ -43036, 10, -4 },
{ -34149, 10, -4 },
{ 3448, 10, -4 },
{ 21672, 10, -4 },
{ -7226, 10, -4 },
{ 14157, 10, -4 },
{ 5147, 10, -4 },
{ 5147, 10, -4 },
{ -2671, 10, -4 },
{ -2671, 10, -4 },
{ -1242, 10, -3 },
{ -16759, 10, -4 },
{ -1242, 10, -3 },
{ -27133, 10, -4 },
{ -18155, 10, -4 },
{ 1525, 10, -4 },
{ -20047, 10, -4 },
{ -33067, 10, -4 },
{ -28548, 10, -4 },
{ -2766, 10, -4 },
{ 22419, 10, -4 },
{ -20008, 10, -4 },
{ -12331, 10, -4 },
{ 31429, 10, -4 },
{ 39691, 10, -4 },
{ -4133, 10, -3 },
{ -48701, 10, -4 },
{ -29775, 10, -4 },
{ 32176, 10, -4 },
{ -24112, 10, -4 },
{ 48701, 10, -4 },
{ 5841, 10, -4 },
{ 7837, 10, -4 },
{ 11192, 10, -4 },
{ -5361, 10, -4 },
{ 2176, 10, -4 },
{ 1462, 10, -3 },
{ -154, 10, -2 },
{ 7725, 10, -4 },
{ -25648, 10, -4 },
{ -25586, 10, -4 },
{ 35362, 10, -4 },
{ 43311, 10, -4 },
{ -40795, 10, -4 },
{ -47507, 10, -4 },
{ -41865, 10, -4 },
{ -5381, 10, -3 },
{ -52213, 10, -4 },
{ -43592, 10, -4 },
{ -35351, 10, -4 },
{ -27064, 10, -4 },
{ -242, 10, -2 },
{ 37762, 10, -4 },
{ 27054, 10, -4 },
{ -22285, 10, -4 },
{ -30037, 10, -4 },
{ -2594, 10, -3 },
{ 51391, 10, -4 },
{ 54287, 10, -4 },
{ 46011, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
9,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
22,
24
},
aid2 {
32,
8,
15,
18,
14,
17,
16,
19,
20,
21,
22,
24,
21,
25,
25
}
}
}
}
}
},
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 { 92, 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 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 1
},
{
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 7
},
{
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 '00000371E07A38004000000000000000000000000000000000003000
00000608000000010000001E04100000000C2CC1D806B20682C0040A8802A1521040C208002020
100088810E88C80D2732A4B11A84302225D6158AA98790F0FF0EA0000108001840004000021000
308000000000000000'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 "2-methylene-N-[(7S)-1,2,3-trimethoxy-10-methylsulfinyl-9-o
xo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide"
},
{
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 "2-methylene-N-[(7S)-1,2,3-trimethoxy-10-methylsulfinyl-9-o
xo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide"
},
{
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 "2-methylidene-N-[(7S)-1,2,3-trimethoxy-10-me
thylsulfinyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide"
},
{
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 "2-methylidene-N-[(7S)-1,2,3-trimethoxy-10-methylsulfinyl-9
-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide"
},
{
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 "2-methylidene-N-[(7S)-1,2,3-trimethoxy-10-methylsulfinyl-9
-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide"
},
{
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 "2-ethyl-N-[(7S)-9-keto-1,2,3-trimethoxy-10-methylsulfinyl-
6,7-dihydro-5H-benzo[a]heptalen-7-yl]acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H29NO6S/c1-7-14(2)25(28)26-18-10-8-15-12-20(30
-3)23(31-4)24(32-5)22(15)16-9-11-21(33(6)29)19(27)13-17(16)18/h9,11-13,18H,2,7
-8,10H2,1,3-6H3,(H,26,28)/t18-,33?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DNQXAXNGBRAENL-YFIRRCFKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 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 "471.17155882"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29NO6S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=C)C(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)S(=O)C)O
C)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(=C)C(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)S(=O
)C)OC)OC)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 { 11, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "471.17155882"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}