PC-Compounds ::= {
{
id {
id cid 6437870
},
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21
},
aid2 {
17,
48,
3,
5,
6,
4,
10,
22,
7,
8,
23,
9,
11,
24,
12,
15,
25,
13,
16,
26,
9,
27,
28,
29,
30,
14,
31,
32,
12,
33,
34,
35,
36,
14,
37,
38,
39,
40,
17,
41,
42,
18,
43,
44,
45,
46,
19,
47,
20,
49,
21,
50
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
triple,
single
}
},
stereo {
tetrahedral {
center 3,
above 2,
top 10,
bottom 4,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 7,
bottom 8,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 11,
bottom 9,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 15,
bottom 12,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 16,
bottom 13,
below 26,
parity counterclockwise,
type tetrahedral
},
planar {
left 18,
ltop 16,
lbottom 47,
right 19,
rtop 20,
rbottom 49,
parity same,
type planar
}
},
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 {
{ 26067, 10, -4 },
{ 51527, 10, -4 },
{ 60188, 10, -4 },
{ 68848, 10, -4 },
{ 51527, 10, -4 },
{ 42065, 10, -4 },
{ 77948, 10, -4 },
{ 68848, 10, -4 },
{ 60188, 10, -4 },
{ 60027, 10, -4 },
{ 42065, 10, -4 },
{ 36229, 10, -4 },
{ 78028, 10, -4 },
{ 69007, 10, -4 },
{ 38958, 10, -4 },
{ 8655, 10, -3 },
{ 29173, 10, -4 },
{ 95267, 10, -4 },
{ 103869, 10, -4 },
{ 103753, 10, -4 },
{ 103638, 10, -4 },
{ 67516, 10, -4 },
{ 76176, 10, -4 },
{ 50628, 10, -4 },
{ 4644, 10, -3 },
{ 83347, 10, -4 },
{ 70968, 10, -4 },
{ 74954, 10, -4 },
{ 56202, 10, -4 },
{ 64173, 10, -4 },
{ 57847, 10, -4 },
{ 53935, 10, -4 },
{ 36691, 10, -4 },
{ 44575, 10, -4 },
{ 3162, 10, -3 },
{ 3162, 10, -3 },
{ 84128, 10, -4 },
{ 80163, 10, -4 },
{ 7298, 10, -3 },
{ 64998, 10, -4 },
{ 45097, 10, -4 },
{ 39164, 10, -4 },
{ 8251, 10, -3 },
{ 9048, 10, -3 },
{ 23035, 10, -4 },
{ 28968, 10, -4 },
{ 95339, 10, -4 },
{ 2, 10, 0 },
{ 109274, 10, -4 },
{ 103566, 10, -4 }
},
y {
{ 24636, 10, -4 },
{ 516, 10, -4 },
{ 5516, 10, -4 },
{ 516, 10, -4 },
{ -9484, 10, -4 },
{ 3563, 10, -4 },
{ 5584, 10, -4 },
{ -9484, 10, -4 },
{ -14484, 10, -4 },
{ 15931, 10, -4 },
{ -12532, 10, -4 },
{ -4484, 10, -4 },
{ 16, 10, -1 },
{ 21208, 10, -4 },
{ 13068, 10, -4 },
{ 484, 10, -4 },
{ 1513, 10, -3 },
{ 5384, 10, -4 },
{ 284, 10, -4 },
{ -9715, 10, -4 },
{ -19715, 10, -4 },
{ 9822, 10, -4 },
{ -3791, 10, -4 },
{ -17937, 10, -4 },
{ 7957, 10, -4 },
{ 8632, 10, -4 },
{ -1531, 10, -3 },
{ -8408, 10, -4 },
{ -19234, 10, -4 },
{ -19234, 10, -4 },
{ 21735, 10, -4 },
{ 14776, 10, -4 },
{ -15624, 10, -4 },
{ -18201, 10, -4 },
{ -337, 10, -4 },
{ -8632, 10, -4 },
{ 14892, 10, -4 },
{ 21821, 10, -4 },
{ 25968, 10, -4 },
{ 25937, 10, -4 },
{ 13942, 10, -4 },
{ 19265, 10, -4 },
{ -4219, 10, -4 },
{ -4311, 10, -4 },
{ 14257, 10, -4 },
{ 8934, 10, -4 },
{ 11584, 10, -4 },
{ 25914, 10, -4 },
{ 3322, 10, -4 },
{ -25914, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down
},
aid1 {
3,
4,
5,
6,
7
},
aid2 {
22,
23,
24,
15,
16
}
}
}
}
}
},
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 { 421, 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 2
},
{
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 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 "2021.10.14"
},
value binary '00000371E07A20000000000000000000000000000001600000003C40
00000000000058B00000001E00000800000D28E18006000003000200C018204200000000002000
0008080008000800100200810004400006800088000390C0E00E80000000000000000000008000
240000000000000000'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 "2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4
,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol"
},
{
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 "2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4
,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol"
},
{
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 "2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4,5,5a
,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol"
},
{
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 "2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4
,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol"
},
{
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 "2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4
,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol"
},
{
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 "2-[(1R,3aR,5aR,6R,9aS)-6-[(Z)-pent-2-en-4-ynyl]-1,2,3,3a,4
,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H29NO/c1-2-3-4-6-15-7-5-8-19-18(15)12-11-16-9-
10-17(13-14-21)20(16)19/h1,3-4,15-19,21H,5-14H2/b4-3-/t15-,16-,17+,18+,19-/m0/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IQTIQAXNJBRKRG-IZDLKJCPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "287.224914549"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H29NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "287.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C#CC=CCC1CCCC2C1CCC3N2C(CC3)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C#C/C=C\C[C@H]1CCC[C@H]2[C@@H]1CC[C@H]3N2[C@H](CC3)CCO"
},
{
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 { 235, 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 "287.224914549"
}
},
count {
heavy-atom 21,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}