PC-Compounds ::= {
{
id {
id cid 60192107
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
13,
45,
14,
25,
28,
7,
10,
14,
9,
12,
36,
7,
8,
9,
29,
11,
30,
10,
31,
32,
13,
33,
34,
35,
12,
15,
16,
37,
38,
19,
17,
39,
18,
40,
18,
20,
41,
42,
43,
44,
21,
22,
23,
24,
25,
46,
26,
47,
27,
27,
48,
49,
50,
51,
52
},
order {
single,
single,
double,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 8,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 11,
bottom 6,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 13,
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 {
{ 59674, 10, -4 },
{ 36464, 10, -4 },
{ 76962, 10, -4 },
{ 32892, 10, -4 },
{ 59674, 10, -4 },
{ 42354, 10, -4 },
{ 42354, 10, -4 },
{ 32892, 10, -4 },
{ 51014, 10, -4 },
{ 27056, 10, -4 },
{ 51014, 10, -4 },
{ 59674, 10, -4 },
{ 51014, 10, -4 },
{ 29785, 10, -4 },
{ 50854, 10, -4 },
{ 68774, 10, -4 },
{ 59834, 10, -4 },
{ 68855, 10, -4 },
{ 2, 10, 0 },
{ 59795, 10, -4 },
{ 59757, 10, -4 },
{ 59718, 10, -4 },
{ 68359, 10, -4 },
{ 51039, 10, -4 },
{ 68321, 10, -4 },
{ 51, 10, -1 },
{ 59641, 10, -4 },
{ 76923, 10, -4 },
{ 41454, 10, -4 },
{ 41454, 10, -4 },
{ 27518, 10, -4 },
{ 35402, 10, -4 },
{ 56384, 10, -4 },
{ 22447, 10, -4 },
{ 22447, 10, -4 },
{ 65044, 10, -4 },
{ 44908, 10, -4 },
{ 48894, 10, -4 },
{ 45449, 10, -4 },
{ 74108, 10, -4 },
{ 74236, 10, -4 },
{ 21279, 10, -4 },
{ 13933, 10, -4 },
{ 18721, 10, -4 },
{ 59674, 10, -4 },
{ 7374, 10, -3 },
{ 45681, 10, -4 },
{ 45619, 10, -4 },
{ 59617, 10, -4 },
{ 83123, 10, -4 },
{ 76899, 10, -4 },
{ 70723, 10, -4 }
},
y {
{ -5228, 10, -3 },
{ -2284, 10, -4 },
{ 4848, 10, -3 },
{ -19232, 10, -4 },
{ -3228, 10, -3 },
{ -3228, 10, -3 },
{ -2228, 10, -3 },
{ -35327, 10, -4 },
{ -3728, 10, -3 },
{ -2728, 10, -3 },
{ -1728, 10, -3 },
{ -2228, 10, -3 },
{ -4728, 10, -3 },
{ -9727, 10, -4 },
{ -6864, 10, -4 },
{ -17211, 10, -4 },
{ -1587, 10, -4 },
{ -6795, 10, -4 },
{ -7665, 10, -4 },
{ 8413, 10, -4 },
{ 18413, 10, -4 },
{ 28413, 10, -4 },
{ 33446, 10, -4 },
{ 3338, 10, -3 },
{ 43446, 10, -4 },
{ 43379, 10, -4 },
{ 48413, 10, -4 },
{ 5848, 10, -3 },
{ -40732, 10, -4 },
{ -13827, 10, -4 },
{ -38419, 10, -4 },
{ -40996, 10, -4 },
{ -4038, 10, -3 },
{ -23132, 10, -4 },
{ -31427, 10, -4 },
{ -3538, 10, -3 },
{ -46203, 10, -4 },
{ -53106, 10, -4 },
{ -3827, 10, -4 },
{ -20373, 10, -4 },
{ -3716, 10, -4 },
{ -1598, 10, -4 },
{ -6386, 10, -4 },
{ -13732, 10, -4 },
{ -5848, 10, -3 },
{ 30367, 10, -4 },
{ 30259, 10, -4 },
{ 46459, 10, -4 },
{ 54613, 10, -4 },
{ 58503, 10, -4 },
{ 64679, 10, -4 },
{ 58456, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
11,
11,
12,
15,
16,
17,
22,
22,
23,
24,
25,
26
},
aid2 {
29,
30,
13,
12,
15,
16,
17,
18,
18,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 638, 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 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 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 '00000371E07B30000000000000000000000000000001600000003C60
80000000000058B14000001E00100800000D2CE1980632C683C00600C812255250088208002122
000888800E6C880E3622C4F19B84702864D611D8E807B0D0F20E08000300000200001000060000
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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et
hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone"
},
{
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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et
hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone"
},
{
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 "1-[(3aR,4R,9bR)-4-(hydr
oxymethyl)-8-[2-(3-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydr
opyrrolo[3,2-c]quinolin-1-yl]ethanone"
},
{
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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et
hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone"
},
{
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 "1-[(3aR,4R,9bR)-4-(hydroxymethyl)-8-[2-(3-methoxyphenyl)et
hynyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone"
},
{
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 "1-[(3aR,4R,9bR)-8-[2-(3-methoxyphenyl)ethynyl]-4-methylol-
2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]ethanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H24N2O3/c1-15(27)25-11-10-19-22(14-26)24-21-9-
8-17(13-20(21)23(19)25)7-6-16-4-3-5-18(12-16)28-2/h3-5,8-9,12-13,19,22-24,26H,
10-11,14H2,1-2H3/t19-,22+,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DCJXQVJTMPEIOK-WTIAFYNJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "376.17869263"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H24N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CCC2C1C3=C(C=CC(=C3)C#CC4=CC(=CC=C4)OC)NC2CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CC[C@H]2[C@@H]1C3=C(C=CC(=C3)C#CC4=CC(=CC=C4)OC)N[
C@H]2CO"
},
{
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 { 618, 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 "376.17869263"
}
},
count {
heavy-atom 28,
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
}
}
}