PC-Compounds ::= {
{
id {
id cid 60185907
},
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,
53,
54,
55,
56,
57,
58,
59,
60
},
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
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,
12,
12,
12,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
30
},
aid2 {
13,
15,
53,
27,
30,
7,
10,
13,
9,
14,
39,
7,
8,
9,
31,
11,
32,
10,
33,
34,
15,
35,
36,
37,
14,
20,
13,
16,
17,
38,
21,
40,
41,
18,
42,
43,
19,
44,
45,
19,
46,
47,
48,
49,
22,
50,
23,
51,
23,
24,
52,
25,
26,
27,
54,
28,
55,
29,
29,
56,
57,
58,
59,
60
},
order {
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 9,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 15,
bottom 6,
below 35,
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,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 52552, 10, -4 },
{ 75763, 10, -4 },
{ 93127, 10, -4 },
{ 4898, 10, -3 },
{ 75763, 10, -4 },
{ 58443, 10, -4 },
{ 58443, 10, -4 },
{ 4898, 10, -3 },
{ 67103, 10, -4 },
{ 43144, 10, -4 },
{ 67103, 10, -4 },
{ 36089, 10, -4 },
{ 45874, 10, -4 },
{ 75763, 10, -4 },
{ 67103, 10, -4 },
{ 32006, 10, -4 },
{ 28669, 10, -4 },
{ 22062, 10, -4 },
{ 2, 10, 0 },
{ 66942, 10, -4 },
{ 84863, 10, -4 },
{ 75923, 10, -4 },
{ 84943, 10, -4 },
{ 75884, 10, -4 },
{ 84525, 10, -4 },
{ 67205, 10, -4 },
{ 84486, 10, -4 },
{ 67166, 10, -4 },
{ 75807, 10, -4 },
{ 93089, 10, -4 },
{ 57543, 10, -4 },
{ 57543, 10, -4 },
{ 43607, 10, -4 },
{ 51491, 10, -4 },
{ 72472, 10, -4 },
{ 38536, 10, -4 },
{ 38536, 10, -4 },
{ 37704, 10, -4 },
{ 81133, 10, -4 },
{ 60997, 10, -4 },
{ 64982, 10, -4 },
{ 37899, 10, -4 },
{ 30706, 10, -4 },
{ 25033, 10, -4 },
{ 33284, 10, -4 },
{ 22052, 10, -4 },
{ 15895, 10, -4 },
{ 141, 10, -2 },
{ 17488, 10, -4 },
{ 61537, 10, -4 },
{ 90196, 10, -4 },
{ 90325, 10, -4 },
{ 75763, 10, -4 },
{ 89906, 10, -4 },
{ 61847, 10, -4 },
{ 61785, 10, -4 },
{ 75783, 10, -4 },
{ 99289, 10, -4 },
{ 93065, 10, -4 },
{ 86889, 10, -4 }
},
y {
{ 7716, 10, -4 },
{ -4228, 10, -3 },
{ 3848, 10, -3 },
{ -9232, 10, -4 },
{ -2228, 10, -3 },
{ -2228, 10, -3 },
{ -1228, 10, -3 },
{ -25327, 10, -4 },
{ -2728, 10, -3 },
{ -1728, 10, -3 },
{ -728, 10, -3 },
{ 2335, 10, -4 },
{ 273, 10, -4 },
{ -1228, 10, -3 },
{ -3728, 10, -3 },
{ 11464, 10, -4 },
{ -4369, 10, -4 },
{ 10401, 10, -4 },
{ 616, 10, -4 },
{ 3136, 10, -4 },
{ -7211, 10, -4 },
{ 8413, 10, -4 },
{ 3205, 10, -4 },
{ 18413, 10, -4 },
{ 23446, 10, -4 },
{ 2338, 10, -3 },
{ 33446, 10, -4 },
{ 3338, 10, -3 },
{ 38413, 10, -4 },
{ 4848, 10, -3 },
{ -30732, 10, -4 },
{ -3827, 10, -4 },
{ -28419, 10, -4 },
{ -30996, 10, -4 },
{ -3038, 10, -3 },
{ -13132, 10, -4 },
{ -21427, 10, -4 },
{ -3651, 10, -4 },
{ -2538, 10, -3 },
{ -36203, 10, -4 },
{ -43106, 10, -4 },
{ 1339, 10, -3 },
{ 17526, 10, -4 },
{ -9391, 10, -4 },
{ -851, 10, -3 },
{ 16601, 10, -4 },
{ 11038, 10, -4 },
{ 2522, 10, -4 },
{ -5052, 10, -4 },
{ 6173, 10, -4 },
{ -10373, 10, -4 },
{ 6284, 10, -4 },
{ -4848, 10, -3 },
{ 20367, 10, -4 },
{ 20259, 10, -4 },
{ 36459, 10, -4 },
{ 44613, 10, -4 },
{ 48503, 10, -4 },
{ 5468, 10, -3 },
{ 48456, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
11,
11,
14,
20,
21,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
31,
32,
15,
14,
20,
21,
22,
23,
23,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 607, 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 '00000371E07B30000000000000000000000000000001E20000003C60
80000000000058B14000001E00100800000D2CE1980632C683C006008802255250008208002122
000888810E6C880E3632C4F19B84702864D611D8E807B8D8F20E88000300000200001000060000
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentyl-methanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydrox
ymethyl)-8-(3-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-
c]quinolin-1-yl]-cyclopentylmethanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentylmethanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-(3-methoxyphenyl)-2,3,3a
,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentyl-methanone"
},
{
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 "[(3aS,4R,9bS)-8-(3-methoxyphenyl)-4-methylol-2,3,3a,4,5,9b
-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopentyl-methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H30N2O3/c1-30-19-8-4-7-17(13-19)18-9-10-22-21(
14-18)24-20(23(15-28)26-22)11-12-27(24)25(29)16-5-2-3-6-16/h4,7-10,13-14,16,20
,23-24,26,28H,2-3,5-6,11-12,15H2,1H3/t20-,23-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IDYHYZBOSZEVMK-OYDLWJJNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "406.22564282"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "406.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC(=C1)C2=CC3=C(C=C2)NC(C4C3N(CC4)C(=O)C5CCCC5)CO"
},
{
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=CC(=C1)C2=CC3=C(C=C2)N[C@H]([C@H]4[C@@H]3N(CC4)C(=
O)C5CCCC5)CO"
},
{
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 "406.22564282"
}
},
count {
heavy-atom 30,
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
}
}
}