PC-Compounds ::= {
{
id {
id cid 58715594
},
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
},
element {
i,
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,
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,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
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,
25,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
29,
16,
28,
20,
30,
21,
31,
22,
26,
32,
23,
9,
22,
38,
10,
12,
33,
11,
34,
35,
13,
36,
37,
15,
18,
14,
17,
15,
16,
19,
20,
21,
39,
23,
40,
24,
41,
21,
25,
26,
26,
44,
27,
42,
43,
29,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 8,
top 10,
bottom 12,
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,
60
},
conformers {
{
x {
{ 62669, 10, -4 },
{ 53788, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 70052, 10, -4 },
{ 22948, 10, -4 },
{ 27031, 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 },
{ 6008, 10, -3 },
{ 34866, 10, -4 },
{ 38802, 10, -4 },
{ 55741, 10, -4 },
{ 32697, 10, -4 },
{ 61374, 10, -4 },
{ 52926, 10, -4 },
{ 57036, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 2, 10, 0 },
{ 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 },
{ 51303, 10, -4 },
{ 50707, 10, -4 },
{ 36097, 10, -4 },
{ 65813, 10, -4 },
{ 66408, 10, -4 },
{ 46749, 10, -4 },
{ 52391, 10, -4 },
{ 59102, 10, -4 },
{ 52597, 10, -4 },
{ 52002, 10, -4 },
{ 75351, 10, -4 },
{ 83972, 10, -4 },
{ 82375, 10, -4 },
{ 100781, 10, -4 },
{ 103646, 10, -4 },
{ 95358, 10, -4 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 }
},
y {
{ 52832, 10, -4 },
{ -35499, 10, -4 },
{ -47167, 10, -4 },
{ -3828, 10, -3 },
{ 17541, 10, -4 },
{ -18688, 10, -4 },
{ -684, 10, -4 },
{ 10026, 10, -4 },
{ 1016, 10, -4 },
{ 1016, 10, -4 },
{ -6802, 10, -4 },
{ -6802, 10, -4 },
{ -16552, 10, -4 },
{ -2089, 10, -3 },
{ -16552, 10, -4 },
{ -31264, 10, -4 },
{ -22286, 10, -4 },
{ -2606, 10, -4 },
{ -24178, 10, -4 },
{ -37198, 10, -4 },
{ -32679, 10, -4 },
{ 18288, 10, -4 },
{ -6897, 10, -4 },
{ -24139, 10, -4 },
{ 27298, 10, -4 },
{ -16462, 10, -4 },
{ 3556, 10, -3 },
{ -45461, 10, -4 },
{ 4457, 10, -3 },
{ -52832, 10, -4 },
{ -33906, 10, -4 },
{ -28243, 10, -4 },
{ 6266, 10, -4 },
{ 3706, 10, -4 },
{ 7061, 10, -4 },
{ -9492, 10, -4 },
{ -1955, 10, -4 },
{ 10489, 10, -4 },
{ -19531, 10, -4 },
{ 3594, 10, -4 },
{ -29779, 10, -4 },
{ 31627, 10, -4 },
{ 23679, 10, -4 },
{ -29718, 10, -4 },
{ 31231, 10, -4 },
{ 39179, 10, -4 },
{ -44927, 10, -4 },
{ -51638, 10, -4 },
{ -45996, 10, -4 },
{ 48899, 10, -4 },
{ 40951, 10, -4 },
{ -57942, 10, -4 },
{ -56345, 10, -4 },
{ -47723, 10, -4 },
{ -39482, 10, -4 },
{ -31195, 10, -4 },
{ -28331, 10, -4 },
{ -26416, 10, -4 },
{ -34168, 10, -4 },
{ -30071, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
12,
12,
13,
13,
14,
15,
16,
17,
18,
19,
20,
23,
24
},
aid2 {
8,
15,
18,
14,
17,
16,
19,
20,
21,
23,
24,
21,
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 { 791, 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 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 '00000371E07A38000002000000000000000000000000000000003000
00000608000000010000001E00300000000C2CC39806320682C004008802A15210028208002020
000088814E88C80D273284B11E84302225D6158AA98790F0FF0EA0000108001840004000021000
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 "4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-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 "4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-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 "4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-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 "4-iodo-N-[(7S)-1,2,3,10-tetramethoxy-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 "4-iodanyl-N-[(7S)-1,2,3,10-tetramethoxy-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 "4-iodo-N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H
-benzo[a]heptalen-7-yl]butyramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H28INO6/c1-29-19-10-8-15-16(13-18(19)27)17(26-
21(28)6-5-11-25)9-7-14-12-20(30-2)23(31-3)24(32-4)22(14)15/h8,10,12-13,17H,5-7
,9,11H2,1-4H3,(H,26,28)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LYTCBECNOXHBDG-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "553.09614"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28INO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "553.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCCI"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)
CCCI"
},
{
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 { 831, 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 "553.09614"
}
},
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
}
}
}