PC-Compounds ::= {
{
id {
id cid 57944098
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
17,
18,
18,
19,
21,
22,
22,
23,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32
},
aid2 {
24,
31,
15,
26,
19,
27,
20,
28,
21,
23,
8,
23,
38,
9,
11,
33,
10,
34,
35,
12,
36,
37,
14,
17,
13,
16,
14,
15,
18,
19,
20,
39,
21,
40,
22,
41,
20,
24,
24,
42,
25,
29,
30,
43,
44,
45,
46,
47,
48,
49,
50,
51,
32,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
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,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 7,
top 9,
bottom 11,
below 33,
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
},
conformers {
{
x {
{ 22948, 10, -4 },
{ 53788, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 27031, 10, -4 },
{ 70052, 10, -4 },
{ 54447, 10, -4 },
{ 58786, 10, -4 },
{ 68786, 10, -4 },
{ 75021, 10, -4 },
{ 52551, 10, -4 },
{ 72796, 10, -4 },
{ 63786, 10, -4 },
{ 54776, 10, -4 },
{ 62847, 10, -4 },
{ 81491, 10, -4 },
{ 43686, 10, -4 },
{ 4861, 10, -3 },
{ 71408, 10, -4 },
{ 80793, 10, -4 },
{ 34866, 10, -4 },
{ 38802, 10, -4 },
{ 6008, 10, -3 },
{ 32697, 10, -4 },
{ 55741, 10, -4 },
{ 52926, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 61374, 10, -4 },
{ 45769, 10, -4 },
{ 2, 10, 0 },
{ 57036, 10, -4 },
{ 62084, 10, -4 },
{ 74372, 10, -4 },
{ 67406, 10, -4 },
{ 80607, 10, -4 },
{ 78886, 10, -4 },
{ 48264, 10, -4 },
{ 87046, 10, -4 },
{ 43652, 10, -4 },
{ 5127, 10, -3 },
{ 36096, 10, -4 },
{ 46749, 10, -4 },
{ 52391, 10, -4 },
{ 59102, 10, -4 },
{ 75351, 10, -4 },
{ 83972, 10, -4 },
{ 82375, 10, -4 },
{ 100781, 10, -4 },
{ 103646, 10, -4 },
{ 95358, 10, -4 },
{ 67557, 10, -4 },
{ 43079, 10, -4 },
{ 42277, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 },
{ 60528, 10, -4 },
{ 50853, 10, -4 }
},
y {
{ -14556, 10, -4 },
{ -31368, 10, -4 },
{ -43036, 10, -4 },
{ -34149, 10, -4 },
{ 3448, 10, -4 },
{ 21672, 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 },
{ -20008, 10, -4 },
{ 22419, 10, -4 },
{ -12331, 10, -4 },
{ 31429, 10, -4 },
{ -4133, 10, -3 },
{ -48701, 10, -4 },
{ -29775, 10, -4 },
{ 39691, 10, -4 },
{ 32176, 10, -4 },
{ -24112, 10, -4 },
{ 48701, 10, -4 },
{ 10397, 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 },
{ -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 },
{ 39228, 10, -4 },
{ 37762, 10, -4 },
{ 27054, 10, -4 },
{ -22285, 10, -4 },
{ -30037, 10, -4 },
{ -2594, 10, -3 },
{ 53824, 10, -4 },
{ 49164, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
11,
11,
12,
12,
13,
14,
15,
16,
17,
18,
19,
21,
22
},
aid2 {
7,
14,
17,
13,
16,
15,
18,
19,
20,
21,
22,
20,
24,
24
}
}
}
}
}
},
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 { 874, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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
00000608000000010000001E04100000000C2CC1D806B20682C004088802A15210008208002020
100888810E88C80D2722A4B11A84302225D6158AA98790F0FF0EA0000108001840004000021000
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-methylsulfanyl-9-o
xo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]but-3-enamide"
},
{
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-(methylthio)-9-oxo
-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-butenamide"
},
{
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
thylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]but-3-enamide"
},
{
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-methylsulfanyl-9
-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]but-3-enamide"
},
{
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-methylsulfanyl-9
-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]but-3-enamide"
},
{
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 "N-[(7S)-9-keto-1,2,3-trimethoxy-10-(methylthio)-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]-2-methylene-but-3-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H27NO5S/c1-7-14(2)25(28)26-18-10-8-15-12-20(29
-3)23(30-4)24(31-5)22(15)16-9-11-21(32-6)19(27)13-17(16)18/h7,9,11-13,18H,1-2,
8,10H2,3-6H3,(H,26,28)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FKWWPAIXIVPGFP-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 31, 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 "453.16099414"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H27NO5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "453.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=C(C(=C2C(=C1)CCC(C3=CC(=O)C(=CC=C32)SC)NC(=O)C(=C)C=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 "COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C(=
C)C=C)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 { 992, 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 "453.16099414"
}
},
count {
heavy-atom 32,
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 -1
}
}
}