PC-Compounds ::= {
{
id {
id cid 60192509
},
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
},
element {
f,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
32,
32,
34,
34,
34
},
aid2 {
33,
15,
50,
17,
30,
34,
9,
12,
17,
10,
14,
18,
17,
23,
51,
9,
10,
11,
35,
13,
36,
15,
37,
12,
38,
39,
40,
41,
14,
16,
19,
42,
43,
20,
44,
45,
46,
47,
21,
48,
21,
22,
49,
24,
25,
26,
27,
28,
52,
29,
53,
31,
54,
32,
55,
30,
56,
30,
57,
33,
58,
33,
59,
60,
61,
62
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 8,
bottom 13,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 15,
bottom 8,
below 37,
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
},
conformers {
{
x {
{ 23572, 10, -4 },
{ 75673, 10, -4 },
{ 52462, 10, -4 },
{ 75678, 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 },
{ 66852, 10, -4 },
{ 45783, 10, -4 },
{ 84333, 10, -4 },
{ 84773, 10, -4 },
{ 75832, 10, -4 },
{ 84853, 10, -4 },
{ 75794, 10, -4 },
{ 32892, 10, -4 },
{ 67114, 10, -4 },
{ 84435, 10, -4 },
{ 23107, 10, -4 },
{ 3957, 10, -3 },
{ 67076, 10, -4 },
{ 84396, 10, -4 },
{ 75717, 10, -4 },
{ 2, 10, 0 },
{ 36464, 10, -4 },
{ 26678, 10, -4 },
{ 84319, 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 },
{ 90106, 10, -4 },
{ 90234, 10, -4 },
{ 75673, 10, -4 },
{ 31858, 10, -4 },
{ 61757, 10, -4 },
{ 89816, 10, -4 },
{ 18966, 10, -4 },
{ 45637, 10, -4 },
{ 61694, 10, -4 },
{ 89753, 10, -4 },
{ 13933, 10, -4 },
{ 40604, 10, -4 },
{ 8744, 10, -3 },
{ 89676, 10, -4 },
{ 81198, 10, -4 }
},
y {
{ 37873, 10, -4 },
{ -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 },
{ 652, 10, -4 },
{ -221, 10, -3 },
{ -29763, 10, -4 },
{ -9694, 10, -4 },
{ 593, 10, -3 },
{ 722, 10, -4 },
{ 1593, 10, -3 },
{ 9357, 10, -4 },
{ 20896, 10, -4 },
{ 20963, 10, -4 },
{ 11419, 10, -4 },
{ 168, 10, -2 },
{ 30896, 10, -4 },
{ 30963, 10, -4 },
{ 3593, 10, -3 },
{ 20924, 10, -4 },
{ 26305, 10, -4 },
{ 28368, 10, -4 },
{ 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 },
{ -35132, 10, -4 },
{ -32863, 10, -4 },
{ -24394, 10, -4 },
{ -12856, 10, -4 },
{ 3801, 10, -4 },
{ -50963, 10, -4 },
{ -4763, 10, -4 },
{ 17776, 10, -4 },
{ 17884, 10, -4 },
{ 6805, 10, -4 },
{ 15522, 10, -4 },
{ 33976, 10, -4 },
{ 34084, 10, -4 },
{ 22203, 10, -4 },
{ 3092, 10, -3 },
{ 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
10,
13,
13,
14,
16,
19,
20,
22,
22,
23,
23,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
35,
36,
15,
14,
16,
19,
20,
21,
21,
24,
25,
26,
27,
28,
29,
31,
32,
30,
30,
33,
33
}
}
}
}
}
},
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 { 695, 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 5
},
{
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 '00000371E07B31000000000000000000000000000001600000003C60
C1000000000058B15000001F00100800000D2CE1980E33C683C006008802244250008208002122
000888000E6C888E3622C4F19B8470286CD613D8E827B0D0F20EA8000200000200005000040000
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-(4-fluorophenyl)-4-(hydroxymethyl)-8-(4-met
hoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxa
mide"
},
{
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-(4-fluorophenyl)-4-(hydroxymethyl)-8-(4-met
hoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxa
mide"
},
{
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-(
4-fluorophenyl)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9
b-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-(4-fluorophenyl)-4-(hydroxymethyl)-8-(4-met
hoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxa
mide"
},
{
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-(4-fluorophenyl)-4-(hydroxymethyl)-8-(4-met
hoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinoline-1-carboxa
mide"
},
{
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-(4-fluorophenyl)-8-(4-methoxyphenyl)-5-meth
yl-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 "2021.05.07"
},
value sval "InChI=1S/C27H28FN3O3/c1-30-24-12-5-18(17-3-10-21(34-2)11-4
-17)15-23(24)26-22(25(30)16-32)13-14-31(26)27(33)29-20-8-6-19(28)7-9-20/h3-12,
15,22,25-26,32H,13-14,16H2,1-2H3,(H,29,33)/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 "VEWTXCJGDKXLNC-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.21146993"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H28FN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "461.5"
},
{
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=C(C=C4)OC)C(=O)NC5=CC=C(C
=C5)F)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=C(C=C4)OC)C
(=O)NC5=CC=C(C=C5)F)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 "461.21146993"
}
},
count {
heavy-atom 34,
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
}
}
}