PC-Compounds ::= {
{
id {
id cid 60188807
},
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
},
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,
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,
20,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
14,
58,
15,
31,
32,
8,
11,
15,
9,
13,
18,
15,
17,
47,
8,
9,
10,
33,
12,
34,
14,
35,
11,
36,
37,
38,
39,
13,
16,
19,
40,
41,
22,
42,
20,
21,
43,
44,
45,
46,
25,
48,
23,
49,
50,
24,
51,
52,
25,
26,
24,
53,
54,
55,
56,
57,
27,
28,
29,
59,
30,
60,
31,
61,
31,
62,
63,
64,
65
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 7,
bottom 12,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 14,
bottom 7,
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,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 72314, 10, -4 },
{ 49103, 10, -4 },
{ 7232, 10, -3 },
{ 45531, 10, -4 },
{ 72314, 10, -4 },
{ 3264, 10, -3 },
{ 54994, 10, -4 },
{ 54994, 10, -4 },
{ 63654, 10, -4 },
{ 45531, 10, -4 },
{ 39695, 10, -4 },
{ 63654, 10, -4 },
{ 72314, 10, -4 },
{ 63654, 10, -4 },
{ 42425, 10, -4 },
{ 63493, 10, -4 },
{ 29533, 10, -4 },
{ 80974, 10, -4 },
{ 81414, 10, -4 },
{ 35397, 10, -4 },
{ 20017, 10, -4 },
{ 72474, 10, -4 },
{ 29505, 10, -4 },
{ 2, 10, 0 },
{ 81494, 10, -4 },
{ 72435, 10, -4 },
{ 81076, 10, -4 },
{ 63756, 10, -4 },
{ 81038, 10, -4 },
{ 63717, 10, -4 },
{ 72358, 10, -4 },
{ 8096, 10, -3 },
{ 54094, 10, -4 },
{ 54094, 10, -4 },
{ 69023, 10, -4 },
{ 40158, 10, -4 },
{ 48042, 10, -4 },
{ 35087, 10, -4 },
{ 35087, 10, -4 },
{ 57548, 10, -4 },
{ 61533, 10, -4 },
{ 58088, 10, -4 },
{ 25157, 10, -4 },
{ 77874, 10, -4 },
{ 86344, 10, -4 },
{ 84075, 10, -4 },
{ 28499, 10, -4 },
{ 86747, 10, -4 },
{ 40012, 10, -4 },
{ 39997, 10, -4 },
{ 1385, 10, -3 },
{ 18739, 10, -4 },
{ 34869, 10, -4 },
{ 26974, 10, -4 },
{ 187, 10, -2 },
{ 13835, 10, -4 },
{ 86876, 10, -4 },
{ 72314, 10, -4 },
{ 86457, 10, -4 },
{ 58398, 10, -4 },
{ 86395, 10, -4 },
{ 58336, 10, -4 },
{ 84081, 10, -4 },
{ 86318, 10, -4 },
{ 7784, 10, -3 }
},
y {
{ -44763, 10, -4 },
{ 5233, 10, -4 },
{ 4593, 10, -3 },
{ -11716, 10, -4 },
{ -24763, 10, -4 },
{ -148, 10, -4 },
{ -24763, 10, -4 },
{ -14763, 10, -4 },
{ -29763, 10, -4 },
{ -2781, 10, -3 },
{ -19763, 10, -4 },
{ -9763, 10, -4 },
{ -14763, 10, -4 },
{ -39763, 10, -4 },
{ -221, 10, -3 },
{ 652, 10, -4 },
{ 9357, 10, -4 },
{ -29763, 10, -4 },
{ -9694, 10, -4 },
{ 17457, 10, -4 },
{ 12431, 10, -4 },
{ 593, 10, -3 },
{ 25537, 10, -4 },
{ 22431, 10, -4 },
{ 722, 10, -4 },
{ 1593, 10, -3 },
{ 20963, 10, -4 },
{ 20896, 10, -4 },
{ 30963, 10, -4 },
{ 30896, 10, -4 },
{ 3593, 10, -3 },
{ 50963, 10, -4 },
{ -33215, 10, -4 },
{ -6311, 10, -4 },
{ -32863, 10, -4 },
{ -30902, 10, -4 },
{ -33479, 10, -4 },
{ -15616, 10, -4 },
{ -2391, 10, -3 },
{ -38686, 10, -4 },
{ -45589, 10, -4 },
{ 369, 10, -3 },
{ 4965, 10, -4 },
{ -35132, 10, -4 },
{ -32863, 10, -4 },
{ -24394, 10, -4 },
{ -4763, 10, -4 },
{ -12856, 10, -4 },
{ 13317, 10, -4 },
{ 21614, 10, -4 },
{ 13068, 10, -4 },
{ 6364, 10, -4 },
{ 28647, 10, -4 },
{ 31197, 10, -4 },
{ 28493, 10, -4 },
{ 21772, 10, -4 },
{ 3801, 10, -4 },
{ -50963, 10, -4 },
{ 17884, 10, -4 },
{ 17776, 10, -4 },
{ 34084, 10, -4 },
{ 33976, 10, -4 },
{ 45606, 10, -4 },
{ 54084, 10, -4 },
{ 5632, 10, -3 }
},
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,
22,
26,
26,
27,
28,
29,
30
},
aid2 {
33,
34,
14,
13,
16,
19,
22,
25,
25,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 646, 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 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 '00000371F07B30000000000000000000000000000001E20000003C60
80000000000058B14000001E00100800000D2CE1980633C683C006008802244250008208002122
000888800E6C888E3622C4F19B8470286CD613D8E807B0D0F20EA8000200000200005000040000
040000000000000000'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 "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp
henyl)-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 "2021.10.14"
},
value sval "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp
henyl)-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 "2021.10.14"
},
value sval "(3aR,4R,9bS)-N-c
yclopentyl-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b<
/I>-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 "2021.10.14"
},
value sval "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp
henyl)-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 "2021.10.14"
},
value sval "(3aR,4R,9bS)-N-cyclopentyl-4-(hydroxymethyl)-8-(4-methoxyp
henyl)-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 "2021.10.14"
},
value sval "(3aR,4R,9bS)-N-cyclopentyl-8-(4-methoxyphenyl)-5-methyl-4-
methylol-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 "2021.10.14"
},
value sval "InChI=1S/C26H33N3O3/c1-28-23-12-9-18(17-7-10-20(32-2)11-8-
17)15-22(23)25-21(24(28)16-30)13-14-29(25)26(31)27-19-5-3-4-6-19/h7-12,15,19,2
1,24-25,30H,3-6,13-14,16H2,1-2H3,(H,27,31)/t21-,24-,25-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MWCSMAXBGVLEAN-TUSQITKMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "435.25219192"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H33N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C(C2CCN(C2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)NC5CCCC5)CO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1[C@H]([C@@H]2CCN([C@@H]2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C
(=O)NC5CCCC5)CO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 65, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "435.25219192"
}
},
count {
heavy-atom 32,
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
}
}
}