PC-Compounds ::= {
{
id {
id cid 9926832
},
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
},
element {
o,
o,
o,
n,
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,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
7,
36,
14,
17,
14,
6,
11,
14,
6,
7,
8,
24,
9,
25,
10,
13,
11,
26,
27,
12,
28,
29,
12,
30,
31,
32,
33,
34,
35,
15,
16,
18,
19,
37,
38,
39,
20,
40,
21,
41,
22,
23,
22,
42,
43,
44,
45,
46
},
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,
single,
single,
triple,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 9,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 10,
bottom 5,
below 13,
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
},
conformers {
{
x {
{ 55, 10, -1 },
{ 81014, 10, -4 },
{ 64551, 10, -4 },
{ 68122, 10, -4 },
{ 5866, 10, -3 },
{ 5866, 10, -3 },
{ 5, 10, 0 },
{ 68122, 10, -4 },
{ 5, 10, 0 },
{ 4134, 10, -3 },
{ 73958, 10, -4 },
{ 4134, 10, -3 },
{ 45, 10, -1 },
{ 71229, 10, -4 },
{ 4, 10, 0 },
{ 35, 10, -1 },
{ 84121, 10, -4 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 5956, 10, -3 },
{ 5956, 10, -3 },
{ 73496, 10, -4 },
{ 65612, 10, -4 },
{ 46015, 10, -4 },
{ 53985, 10, -4 },
{ 39219, 10, -4 },
{ 35234, 10, -4 },
{ 78567, 10, -4 },
{ 78567, 10, -4 },
{ 35234, 10, -4 },
{ 39219, 10, -4 },
{ 612, 10, -2 },
{ 78228, 10, -4 },
{ 86047, 10, -4 },
{ 90014, 10, -4 },
{ 462, 10, -2 },
{ 219, 10, -2 },
{ 138, 10, -2 },
{ 219, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 }
},
y {
{ 2239, 10, -4 },
{ -36036, 10, -4 },
{ -41416, 10, -4 },
{ -24468, 10, -4 },
{ -11421, 10, -4 },
{ -21421, 10, -4 },
{ -6421, 10, -4 },
{ -8373, 10, -4 },
{ -26421, 10, -4 },
{ -11421, 10, -4 },
{ -16421, 10, -4 },
{ -21421, 10, -4 },
{ 2239, 10, -4 },
{ -33973, 10, -4 },
{ 109, 10, -2 },
{ 1956, 10, -3 },
{ -45541, 10, -4 },
{ 2822, 10, -3 },
{ 1956, 10, -3 },
{ 3688, 10, -3 },
{ 2822, 10, -3 },
{ 3688, 10, -3 },
{ 45541, 10, -4 },
{ -2969, 10, -4 },
{ -29873, 10, -4 },
{ -5281, 10, -4 },
{ -2704, 10, -4 },
{ -3117, 10, -3 },
{ -3117, 10, -3 },
{ -5595, 10, -4 },
{ -12497, 10, -4 },
{ -20568, 10, -4 },
{ -12274, 10, -4 },
{ -20344, 10, -4 },
{ -27247, 10, -4 },
{ 2239, 10, -4 },
{ -47467, 10, -4 },
{ -51434, 10, -4 },
{ -43615, 10, -4 },
{ 2822, 10, -3 },
{ 14191, 10, -4 },
{ 2822, 10, -3 },
{ 4225, 10, -3 },
{ 42441, 10, -4 },
{ 5091, 10, -3 },
{ 48641, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
16,
16,
18,
19,
20,
21
},
aid2 {
24,
25,
1,
18,
19,
20,
21,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 519, 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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07A30000000000000000000000000000001600000003060
00000000000058010000001E00000800000D6CC19806320883000600C812204218080200002000
00088800080088082022809110846000268600888807B0D0E30E80000200000000000000048400
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(3aR,4S,7aR)-4-hydroxy-4-[2-(m-tolyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indo
le-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,
5,6,7,7a-hexahydro-2H-indole-1-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylpheny
l)ethynyl]-3,3a,5,6,7,7a-hexahydro-2H-indole-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(3aR,4S,7aR)-4-hydroxy-4-[2-(3-methylphenyl)ethynyl]-3,3a,5,6,7,7a-hexahydro-
2H-indole-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "methyl
(3aR,4S,7aR)-4-[2-(3-methylphenyl)ethynyl]-4-oxidanyl-3,3a,5,6,7,7a-hexahydro
-2H-indole-1-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3aR,4S,7aR)-4-hydroxy-4-[2-(m-tolyl)ethynyl]-3,3a,5,6,7,7
a-hexahydro-2H-indole-1-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23NO3/c1-14-5-3-6-15(13-14)8-11-19(22)10-4-7-
17-16(19)9-12-20(17)18(21)23-2/h3,5-6,13,16-17,22H,4,7,9-10,12H2,1-2H3/t16-,17
-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZFPZEYHRWGMJCV-ZHALLVOQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.16779360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)C#CC2(CCCC3C2CCN3C(=O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC(=CC=C1)C#C[C@@]2(CCC[C@@H]3[C@H]2CCN3C(=O)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 498, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.16779360"
}
},
count {
heavy-atom 23,
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
}
}
}