PC-Compounds ::= {
{
id {
id cid 60190874
},
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,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
o,
o,
o,
n,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
33,
33,
33
},
aid2 {
14,
61,
15,
30,
33,
8,
11,
15,
9,
13,
17,
15,
18,
49,
8,
9,
10,
34,
12,
35,
14,
36,
11,
37,
38,
39,
40,
13,
16,
19,
41,
42,
20,
43,
44,
45,
46,
21,
22,
47,
23,
48,
23,
27,
24,
50,
51,
25,
52,
53,
54,
26,
55,
56,
26,
57,
58,
59,
60,
28,
29,
30,
62,
31,
63,
32,
32,
64,
65,
66,
67,
68
},
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,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 12,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 14,
bottom 7,
below 36,
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,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 75673, 10, -4 },
{ 52462, 10, -4 },
{ 93037, 10, -4 },
{ 4889, 10, -3 },
{ 75673, 10, -4 },
{ 35998, 10, -4 },
{ 58352, 10, -4 },
{ 58352, 10, -4 },
{ 67012, 10, -4 },
{ 4889, 10, -3 },
{ 43054, 10, -4 },
{ 67012, 10, -4 },
{ 75673, 10, -4 },
{ 67012, 10, -4 },
{ 45783, 10, -4 },
{ 66852, 10, -4 },
{ 84333, 10, -4 },
{ 32892, 10, -4 },
{ 84773, 10, -4 },
{ 75832, 10, -4 },
{ 3957, 10, -3 },
{ 23107, 10, -4 },
{ 84853, 10, -4 },
{ 36464, 10, -4 },
{ 2, 10, 0 },
{ 26678, 10, -4 },
{ 75794, 10, -4 },
{ 84435, 10, -4 },
{ 67114, 10, -4 },
{ 84396, 10, -4 },
{ 67076, 10, -4 },
{ 75717, 10, -4 },
{ 92998, 10, -4 },
{ 57453, 10, -4 },
{ 57453, 10, -4 },
{ 72382, 10, -4 },
{ 43516, 10, -4 },
{ 514, 10, -2 },
{ 38445, 10, -4 },
{ 38445, 10, -4 },
{ 60907, 10, -4 },
{ 64892, 10, -4 },
{ 61447, 10, -4 },
{ 81233, 10, -4 },
{ 89702, 10, -4 },
{ 87433, 10, -4 },
{ 28751, 10, -4 },
{ 90106, 10, -4 },
{ 31858, 10, -4 },
{ 43396, 10, -4 },
{ 45039, 10, -4 },
{ 16968, 10, -4 },
{ 22901, 10, -4 },
{ 90234, 10, -4 },
{ 42602, 10, -4 },
{ 36669, 10, -4 },
{ 16174, 10, -4 },
{ 14531, 10, -4 },
{ 28991, 10, -4 },
{ 21415, 10, -4 },
{ 75673, 10, -4 },
{ 89816, 10, -4 },
{ 61757, 10, -4 },
{ 61694, 10, -4 },
{ 75693, 10, -4 },
{ 99198, 10, -4 },
{ 92974, 10, -4 },
{ 86798, 10, -4 }
},
y {
{ -4228, 10, -3 },
{ 7716, 10, -4 },
{ 3848, 10, -3 },
{ -9232, 10, -4 },
{ -2228, 10, -3 },
{ 2335, 10, -4 },
{ -2228, 10, -3 },
{ -1228, 10, -3 },
{ -2728, 10, -3 },
{ -25327, 10, -4 },
{ -1728, 10, -3 },
{ -728, 10, -3 },
{ -1228, 10, -3 },
{ -3728, 10, -3 },
{ 273, 10, -4 },
{ 3136, 10, -4 },
{ -2728, 10, -3 },
{ 1184, 10, -3 },
{ -7211, 10, -4 },
{ 8413, 10, -4 },
{ 19283, 10, -4 },
{ 13903, 10, -4 },
{ 3205, 10, -4 },
{ 28789, 10, -4 },
{ 23408, 10, -4 },
{ 30851, 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 },
{ -3038, 10, -3 },
{ -28419, 10, -4 },
{ -30996, 10, -4 },
{ -13132, 10, -4 },
{ -21427, 10, -4 },
{ -36203, 10, -4 },
{ -43106, 10, -4 },
{ 6173, 10, -4 },
{ -32649, 10, -4 },
{ -3038, 10, -3 },
{ -2191, 10, -3 },
{ 7226, 10, -4 },
{ -10373, 10, -4 },
{ -2279, 10, -4 },
{ 14404, 10, -4 },
{ 22204, 10, -4 },
{ 13029, 10, -4 },
{ 7706, 10, -4 },
{ 6284, 10, -4 },
{ 29662, 10, -4 },
{ 34985, 10, -4 },
{ 28287, 10, -4 },
{ 20488, 10, -4 },
{ 36603, 10, -4 },
{ 34127, 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 {
7,
8,
9,
12,
12,
13,
16,
19,
20,
27,
27,
28,
29,
30,
31
},
aid2 {
34,
35,
14,
13,
16,
19,
20,
23,
23,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 669, 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 '00000371F07B30000000000000000000000000000001600000003C60
C1000000000058B14000001E00100800000D2CE1980633C683C006008802244250008208002122
000888800E6C888E3622C4F19B8470286CD613D8E807B0D0F20E88000300000200001000060000
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 "(3aR,4R,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(3-methoxyph
enyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide"
},
{
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 "(3aR,4R,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(3-methoxyph
enyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide"
},
{
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 "(3aR,4R,9bS)-N-c
yclohexyl-4-(hydroxymethyl)-8-(3-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide"
},
{
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 "(3aR,4R,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(3-methoxyph
enyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide"
},
{
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 "(3aR,4R,9bS)-N-cyclohexyl-4-(hydroxymethyl)-8-(3-methoxyph
enyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide"
},
{
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 "(3aR,4R,9bS)-N-cyclohexyl-8-(3-methoxyphenyl)-5-methyl-4-m
ethylol-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H35N3O3/c1-29-24-12-11-19(18-7-6-10-21(15-18)3
3-2)16-23(24)26-22(25(29)17-31)13-14-30(26)27(32)28-20-8-4-3-5-9-20/h6-7,10-12
,15-16,20,22,25-26,31H,3-5,8-9,13-14,17H2,1-2H3,(H,28,32)/t22-,25-,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MXKYDAPAVVDVMX-HRNNMHKYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "449.26784199"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H35N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1C(C2CCN(C2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)C(=O)NC5CCCCC5)
CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC(=CC=C4)OC)C
(=O)NC5CCCCC5)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 { 65, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.26784199"
}
},
count {
heavy-atom 33,
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
}
}
}