PC-Compounds ::= {
{
id {
id cid 71056793
},
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
},
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,
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,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
21,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
15,
23,
19,
24,
20,
25,
22,
26,
21,
8,
38,
39,
9,
10,
14,
27,
9,
11,
28,
16,
13,
15,
12,
29,
30,
13,
31,
32,
17,
18,
33,
34,
19,
21,
35,
20,
36,
22,
37,
20,
22,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 9,
top 10,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 9,
bottom 11,
below 28,
parity any,
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
},
conformers {
{
x {
{ 53788, 10, -4 },
{ 70622, 10, -4 },
{ 89077, 10, -4 },
{ 22948, 10, -4 },
{ 27031, 10, -4 },
{ 54447, 10, -4 },
{ 54776, 10, -4 },
{ 58786, 10, -4 },
{ 52551, 10, -4 },
{ 63786, 10, -4 },
{ 68786, 10, -4 },
{ 75021, 10, -4 },
{ 72796, 10, -4 },
{ 4861, 10, -3 },
{ 62847, 10, -4 },
{ 43686, 10, -4 },
{ 81491, 10, -4 },
{ 38802, 10, -4 },
{ 71408, 10, -4 },
{ 80793, 10, -4 },
{ 34866, 10, -4 },
{ 32697, 10, -4 },
{ 52926, 10, -4 },
{ 78863, 10, -4 },
{ 9807, 10, -3 },
{ 2, 10, 0 },
{ 5664, 10, -3 },
{ 62084, 10, -4 },
{ 74372, 10, -4 },
{ 67406, 10, -4 },
{ 80607, 10, -4 },
{ 78886, 10, -4 },
{ 472, 10, -2 },
{ 5418, 10, -3 },
{ 43652, 10, -4 },
{ 87046, 10, -4 },
{ 36097, 10, -4 },
{ 5794, 10, -3 },
{ 48264, 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 },
{ 14075, 10, -4 },
{ 18172, 10, -4 },
{ 25925, 10, -4 }
},
y {
{ -16657, 10, -4 },
{ -28325, 10, -4 },
{ -19438, 10, -4 },
{ 154, 10, -4 },
{ 18158, 10, -4 },
{ 28868, 10, -4 },
{ 229, 10, -3 },
{ 19858, 10, -4 },
{ 1204, 10, -3 },
{ -2048, 10, -4 },
{ 19858, 10, -4 },
{ 1204, 10, -3 },
{ 229, 10, -3 },
{ -5336, 10, -4 },
{ -12422, 10, -4 },
{ 16236, 10, -4 },
{ -3444, 10, -4 },
{ -5297, 10, -4 },
{ -18356, 10, -4 },
{ -13837, 10, -4 },
{ 11944, 10, -4 },
{ 238, 10, -3 },
{ -2662, 10, -3 },
{ -3399, 10, -3 },
{ -15065, 10, -4 },
{ -9401, 10, -4 },
{ -6003, 10, -4 },
{ 25108, 10, -4 },
{ 22548, 10, -4 },
{ 25902, 10, -4 },
{ 935, 10, -3 },
{ 16887, 10, -4 },
{ -11374, 10, -4 },
{ -8059, 10, -4 },
{ 22436, 10, -4 },
{ -689, 10, -4 },
{ -10876, 10, -4 },
{ 3399, 10, -3 },
{ 29331, 10, -4 },
{ -26085, 10, -4 },
{ -32796, 10, -4 },
{ -27154, 10, -4 },
{ -391, 10, -2 },
{ -37503, 10, -4 },
{ -28881, 10, -4 },
{ -2064, 10, -3 },
{ -12353, 10, -4 },
{ -9489, 10, -4 },
{ -7574, 10, -4 },
{ -15326, 10, -4 },
{ -11229, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
10,
13,
15,
17,
19
},
aid2 {
27,
6,
13,
15,
17,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 587, 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 4
},
{
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
00000608000000010000001E00100000000D2CC198063206804004008802A05200028208002020
000088804688C80D272284B11E80302225D0150AA98790F0FD0EA0000108001840004000021000
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 "(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro
-5H-benzo[a]heptalen-9-one"
},
{
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 "(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro
-5H-benzo[a]heptalen-9-one"
},
{
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 "(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,
12a-tetrahydro-5H-benzo[a]heptalen-9-one"
},
{
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 "(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro
-5H-benzo[a]heptalen-9-one"
},
{
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 "(12aS)-7-azanyl-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydr
o-5H-benzo[a]heptalen-9-one"
},
{
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 "(12aS)-7-amino-1,2,3,10-tetramethoxy-6,7,12,12a-tetrahydro
-5H-benzo[a]heptalen-9-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C20H25NO5/c1-23-16-8-6-12-13(10-15(16)22)14(21)7-
5-11-9-17(24-2)19(25-3)20(26-4)18(11)12/h8-10,12,14H,5-7,21H2,1-4H3/t12-,14?/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DCLADGHFCMPYOC-NBFOIZRFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 18, 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 "359.17327290"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H25NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "359.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CCC2C(=CC1=O)C(CCC3=CC(=C(C(=C23)OC)OC)OC)N"
},
{
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[C@H]2C(=CC1=O)C(CCC3=CC(=C(C(=C23)OC)OC)OC)N"
},
{
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 { 8, 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 "359.17327290"
}
},
count {
heavy-atom 26,
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
}
}
}