PC-Compounds ::= {
{
id {
id cid 58369831
},
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
},
element {
s,
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,
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,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
23,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32
},
aid2 {
26,
31,
17,
28,
21,
29,
22,
30,
23,
24,
30,
32,
30,
10,
24,
38,
11,
13,
33,
12,
34,
35,
14,
36,
37,
16,
19,
15,
18,
16,
17,
20,
21,
22,
39,
23,
40,
25,
41,
22,
26,
27,
26,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 9,
top 11,
bottom 13,
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
},
conformers {
{
x {
{ 22948, 10, -4 },
{ 53788, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 27031, 10, -4 },
{ 70052, 10, -4 },
{ 106354, 10, -4 },
{ 98779, 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 },
{ 6008, 10, -3 },
{ 38802, 10, -4 },
{ 32697, 10, -4 },
{ 55741, 10, -4 },
{ 52926, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 2, 10, 0 },
{ 115347, 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 },
{ 36097, 10, -4 },
{ 61327, 10, -4 },
{ 53051, 10, -4 },
{ 50155, 10, -4 },
{ 46749, 10, -4 },
{ 52391, 10, -4 },
{ 59102, 10, -4 },
{ 75351, 10, -4 },
{ 83972, 10, -4 },
{ 82375, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 },
{ 118058, 10, -4 },
{ 120922, 10, -4 },
{ 112635, 10, -4 }
},
y {
{ -592, 10, -3 },
{ -22731, 10, -4 },
{ -344, 10, -2 },
{ -25513, 10, -4 },
{ 12084, 10, -4 },
{ 30308, 10, -4 },
{ -26741, 10, -4 },
{ -11164, 10, -4 },
{ 22793, 10, -4 },
{ 13783, 10, -4 },
{ 13783, 10, -4 },
{ 5965, 10, -4 },
{ 5965, 10, -4 },
{ -3784, 10, -4 },
{ -8123, 10, -4 },
{ -3784, 10, -4 },
{ -18497, 10, -4 },
{ -9519, 10, -4 },
{ 10161, 10, -4 },
{ -11411, 10, -4 },
{ -24431, 10, -4 },
{ -19912, 10, -4 },
{ 587, 10, -3 },
{ 31055, 10, -4 },
{ -11372, 10, -4 },
{ -3695, 10, -4 },
{ 40065, 10, -4 },
{ -32694, 10, -4 },
{ -40065, 10, -4 },
{ -21139, 10, -4 },
{ -15476, 10, -4 },
{ -22367, 10, -4 },
{ 19033, 10, -4 },
{ 16473, 10, -4 },
{ 19828, 10, -4 },
{ 3275, 10, -4 },
{ 10812, 10, -4 },
{ 23256, 10, -4 },
{ -6764, 10, -4 },
{ 16361, 10, -4 },
{ -17012, 10, -4 },
{ -1695, 10, -3 },
{ 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 },
{ -13649, 10, -4 },
{ -21401, 10, -4 },
{ -17304, 10, -4 },
{ -27943, 10, -4 },
{ -19656, 10, -4 },
{ -16792, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
13,
13,
14,
14,
15,
16,
17,
18,
19,
20,
21,
23,
25
},
aid2 {
9,
16,
19,
15,
18,
17,
20,
21,
22,
23,
25,
22,
26,
26
}
}
}
}
}
},
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 { 849, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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
00000608000000010000001E04100000000C2CC1D806B20E82C004088802A15218008208002020
100088800E88C81D2722A4B11AA4322225D6158EA98790F0FF0EA0000108001840004000021000
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 "[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,
7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate"
},
{
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 "carbonic acid
[(7S)-7-acetamido-1,2-dimethoxy-10-(methylthio)-9-oxo-6,7-dihydro-5H-benzo[a]
heptalen-3-yl] methyl 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 "[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9
-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate"
},
{
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 "[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,
7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate"
},
{
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 "[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxidan
ylidene-6,7-dihydro-5H-benzo[a]heptalen-3-yl] methyl carbonate"
},
{
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 "carbonic acid
[(7S)-7-acetamido-9-keto-1,2-dimethoxy-10-(methylthio)-6,7-dihydro-5H-benzo[a
]heptalen-3-yl] methyl 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/C23H25NO7S/c1-12(25)24-16-8-6-13-10-18(31-23(27)3
0-4)21(28-2)22(29-3)20(13)14-7-9-19(32-5)17(26)11-15(14)16/h7,9-11,16H,6,8H2,1
-5H3,(H,24,25)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CFHQEHQMHJMXKM-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "459.13517331"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25NO7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC(=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 "CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)O
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 { 126, 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 "459.13517331"
}
},
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
}
}
}