PC-Compounds ::= {
{
id {
id cid 58893031
},
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
},
element {
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,
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,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
16,
16,
17,
17,
18,
20,
21,
21,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
14,
26,
18,
27,
19,
44,
20,
23,
7,
23,
33,
8,
10,
28,
9,
29,
30,
11,
31,
32,
13,
16,
12,
15,
13,
14,
17,
18,
19,
34,
20,
35,
21,
36,
19,
22,
22,
37,
24,
25,
38,
39,
40,
41,
42,
43,
45,
46,
47,
48,
49,
50
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 6,
top 8,
bottom 10,
below 28,
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
},
conformers {
{
x {
{ 50841, 10, -4 },
{ 67675, 10, -4 },
{ 8613, 10, -3 },
{ 24084, 10, -4 },
{ 67105, 10, -4 },
{ 51499, 10, -4 },
{ 55838, 10, -4 },
{ 65838, 10, -4 },
{ 72073, 10, -4 },
{ 49603, 10, -4 },
{ 69848, 10, -4 },
{ 60838, 10, -4 },
{ 51829, 10, -4 },
{ 599, 10, -2 },
{ 78544, 10, -4 },
{ 40738, 10, -4 },
{ 45662, 10, -4 },
{ 68461, 10, -4 },
{ 77845, 10, -4 },
{ 31919, 10, -4 },
{ 35854, 10, -4 },
{ 29749, 10, -4 },
{ 57133, 10, -4 },
{ 2, 10, 0 },
{ 52794, 10, -4 },
{ 49978, 10, -4 },
{ 75916, 10, -4 },
{ 49677, 10, -4 },
{ 71424, 10, -4 },
{ 64459, 10, -4 },
{ 77659, 10, -4 },
{ 75939, 10, -4 },
{ 45317, 10, -4 },
{ 84098, 10, -4 },
{ 40705, 10, -4 },
{ 48322, 10, -4 },
{ 33149, 10, -4 },
{ 1862, 10, -3 },
{ 13955, 10, -4 },
{ 2138, 10, -3 },
{ 5838, 10, -3 },
{ 50104, 10, -4 },
{ 47208, 10, -4 },
{ 91705, 10, -4 },
{ 43801, 10, -4 },
{ 49443, 10, -4 },
{ 56155, 10, -4 },
{ 72403, 10, -4 },
{ 81025, 10, -4 },
{ 79428, 10, -4 }
},
y {
{ -22731, 10, -4 },
{ -344, 10, -2 },
{ -25513, 10, -4 },
{ 12084, 10, -4 },
{ 30308, 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 },
{ -11372, 10, -4 },
{ -3695, 10, -4 },
{ 31055, 10, -4 },
{ -592, 10, -3 },
{ 40065, 10, -4 },
{ -32694, 10, -4 },
{ -40065, 10, -4 },
{ 14478, 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 },
{ 124, 10, -4 },
{ -73, 10, -2 },
{ -11965, 10, -4 },
{ 42755, 10, -4 },
{ 45651, 10, -4 },
{ 37375, 10, -4 },
{ -22801, 10, -4 },
{ -32159, 10, -4 },
{ -38871, 10, -4 },
{ -33229, 10, -4 },
{ -45174, 10, -4 },
{ -43577, 10, -4 },
{ -34956, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
10,
10,
11,
11,
12,
13,
14,
15,
16,
17,
18,
20,
21
},
aid2 {
6,
13,
16,
12,
15,
14,
17,
18,
19,
20,
21,
19,
22,
22
}
}
}
}
}
},
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 { 707, 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 5
},
{
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 2
},
{
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 3
},
{
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 '00000371E07A38000000000000000000000000000000000000003000
00000608000000010000001E00100800000C2CC19806320682C006008802A15210008208002020
000088810E88C80D272286B11A84702325D6158BB98790F0FF0EA0000108001840004000021000
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 "N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methyl-9-
oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-6,7-dihydr
o-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
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 "N-[(7S)-1,2-dimethoxy-10-methyl-3-oxidanyl-9-oxidanylidene
-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide"
},
{
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)-3-hydroxy-9-keto-1,2-dimethoxy-10-methyl-6,7-dihyd
ro-5H-benzo[a]heptalen-7-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23NO5/c1-11-5-7-14-15(10-17(11)24)16(22-12(2)
23)8-6-13-9-18(25)20(26-3)21(27-4)19(13)14/h5,7,9-10,16,25H,6,8H2,1-4H3,(H,22,
23)/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 "WQVGOIFXLGEONE-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "369.15762283"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "369.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)O)NC(=O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)O)NC(=O)C"
},
{
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 { 849, 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 "369.15762283"
}
},
count {
heavy-atom 27,
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
}
}
}