PC-Compounds ::= {
{
id {
id cid 23641069
},
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
},
element {
o,
o,
o,
n,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26
},
aid2 {
10,
15,
17,
23,
17,
8,
11,
13,
20,
21,
45,
7,
8,
10,
27,
9,
12,
28,
29,
30,
11,
31,
32,
14,
33,
34,
35,
15,
17,
16,
36,
37,
38,
39,
40,
41,
18,
42,
43,
19,
20,
21,
22,
44,
24,
25,
46,
48,
49,
50,
26,
47,
26,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 14,
bottom 6,
below 33,
parity counterclockwise,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 55321, 10, -4 },
{ 91984, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 4626, 10, -3 },
{ 4626, 10, -3 },
{ 2866, 10, -3 },
{ 55321, 10, -4 },
{ 2866, 10, -3 },
{ 63961, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 2866, 10, -3 },
{ 81282, 10, -4 },
{ 90375, 10, -4 },
{ 82274, 10, -4 },
{ 97025, 10, -4 },
{ 93518, 10, -4 },
{ 2, 10, 0 },
{ 106818, 10, -4 },
{ 103311, 10, -4 },
{ 109961, 10, -4 },
{ 37255, 10, -4 },
{ 37255, 10, -4 },
{ 42214, 10, -4 },
{ 50196, 10, -4 },
{ 50196, 10, -4 },
{ 42214, 10, -4 },
{ 23291, 10, -4 },
{ 61429, 10, -4 },
{ 57411, 10, -4 },
{ 59958, 10, -4 },
{ 67928, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 14631, 10, -4 },
{ 76644, 10, -4 },
{ 68674, 10, -4 },
{ 77644, 10, -4 },
{ 94465, 10, -4 },
{ 89396, 10, -4 },
{ 110941, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 10526, 10, -3 },
{ 116033, 10, -4 }
},
y {
{ -8494, 10, -4 },
{ 21506, 10, -4 },
{ 21506, 10, -4 },
{ -8703, 10, -4 },
{ -25823, 10, -4 },
{ -8494, 10, -4 },
{ 1506, 10, -4 },
{ -13841, 10, -4 },
{ 6852, 10, -4 },
{ -13494, 10, -4 },
{ 1714, 10, -4 },
{ 6506, 10, -4 },
{ -13736, 10, -4 },
{ -23494, 10, -4 },
{ 1506, 10, -4 },
{ -8769, 10, -4 },
{ 16506, 10, -4 },
{ -13803, 10, -4 },
{ -9787, 10, -4 },
{ -23694, 10, -4 },
{ -17255, 10, -4 },
{ -293, 10, -4 },
{ 31506, 10, -4 },
{ -15231, 10, -4 },
{ 1731, 10, -4 },
{ -5738, 10, -4 },
{ -16994, 10, -4 },
{ 10005, 10, -4 },
{ -18539, 10, -4 },
{ -18631, 10, -4 },
{ 11642, 10, -4 },
{ 1155, 10, -3 },
{ -16594, 10, -4 },
{ 653, 10, -4 },
{ 7551, 10, -4 },
{ -1847, 10, -3 },
{ -18501, 10, -4 },
{ -23494, 10, -4 },
{ -29694, 10, -4 },
{ -23494, 10, -4 },
{ 4606, 10, -4 },
{ -4035, 10, -4 },
{ -4005, 10, -4 },
{ -27817, 10, -4 },
{ -31506, 10, -4 },
{ 4337, 10, -4 },
{ -19861, 10, -4 },
{ 31506, 10, -4 },
{ 37706, 10, -4 },
{ 31506, 10, -4 },
{ 7617, 10, -4 },
{ -4482, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
7,
10,
18,
18,
19,
19,
21,
22,
24,
25
},
aid2 {
20,
21,
27,
28,
14,
19,
20,
21,
22,
24,
25,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 549, 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 4
},
{
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 5
},
{
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 '00000371E07B30000000000000000000000000000001600000003C40
8000000000005881F000001E00100000000D1CE19E063EC8F3C99400A80334F74C008288203122
2008D9A13864D80824F2C0B191842008669000C8E88798FDCE4E80000000000200000000000000
040000000000000000'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 "methyl
(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyran
o[3,4-c]pyridine-4-carboxylate"
},
{
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 "(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,
8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylic acid 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 "methyl
(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)et
hyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyrano[3,4-c]pyridine-4-car
boxylate"
},
{
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 "methyl
(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyran
o[3,4-c]pyridine-4-carboxylate"
},
{
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 "methyl
(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,8,8a-hexahydropyran
o[3,4-c]pyridine-4-carboxylate"
},
{
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 "(1S,4aS,8aS)-7-[2-(1H-indol-3-yl)ethyl]-1-methyl-1,4a,5,6,
8,8a-hexahydropyrano[3,4-c]pyridine-4-carboxylic acid 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/C21H26N2O3/c1-14-18-12-23(10-8-17(18)19(13-26-14)
21(24)25-2)9-7-15-11-22-20-6-4-3-5-16(15)20/h3-6,11,13-14,17-18,22H,7-10,12H2,
1-2H3/t14-,17-,18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NYNOIMNCLKTWCG-WBAXXEDZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "354.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "354.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2CN(CCC2C(=CO1)C(=O)OC)CCC3=CNC4=CC=CC=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@H]2CN(CC[C@@H]2C(=CO1)C(=O)OC)CCC3=CNC4=CC=CC=C
43"
},
{
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 { 546, 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 "354.19434270"
}
},
count {
heavy-atom 26,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}