PC-Compounds ::= {
{
id {
id cid 60188709
},
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,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30
},
aid2 {
13,
17,
53,
29,
30,
7,
10,
13,
8,
14,
20,
7,
8,
9,
31,
11,
32,
17,
33,
10,
34,
35,
36,
37,
14,
19,
13,
15,
16,
38,
21,
18,
39,
40,
18,
41,
42,
43,
44,
45,
46,
22,
47,
48,
49,
50,
23,
51,
23,
24,
52,
25,
26,
27,
54,
28,
55,
29,
56,
29,
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,
double,
single,
single,
single,
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 9,
bottom 8,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 11,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 17,
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,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 50302, 10, -4 },
{ 73512, 10, -4 },
{ 73518, 10, -4 },
{ 4673, 10, -3 },
{ 73512, 10, -4 },
{ 56192, 10, -4 },
{ 56192, 10, -4 },
{ 64852, 10, -4 },
{ 4673, 10, -3 },
{ 40894, 10, -4 },
{ 64852, 10, -4 },
{ 33838, 10, -4 },
{ 43623, 10, -4 },
{ 73512, 10, -4 },
{ 28377, 10, -4 },
{ 25461, 10, -4 },
{ 64852, 10, -4 },
{ 2, 10, 0 },
{ 64692, 10, -4 },
{ 82173, 10, -4 },
{ 82613, 10, -4 },
{ 73672, 10, -4 },
{ 82693, 10, -4 },
{ 73634, 10, -4 },
{ 64954, 10, -4 },
{ 82274, 10, -4 },
{ 64916, 10, -4 },
{ 82236, 10, -4 },
{ 73556, 10, -4 },
{ 82159, 10, -4 },
{ 55293, 10, -4 },
{ 55293, 10, -4 },
{ 70222, 10, -4 },
{ 41356, 10, -4 },
{ 4924, 10, -3 },
{ 36285, 10, -4 },
{ 36285, 10, -4 },
{ 34979, 10, -4 },
{ 33571, 10, -4 },
{ 24992, 10, -4 },
{ 20267, 10, -4 },
{ 28847, 10, -4 },
{ 58746, 10, -4 },
{ 62732, 10, -4 },
{ 16614, 10, -4 },
{ 14806, 10, -4 },
{ 59287, 10, -4 },
{ 79073, 10, -4 },
{ 87542, 10, -4 },
{ 85273, 10, -4 },
{ 87946, 10, -4 },
{ 88074, 10, -4 },
{ 73512, 10, -4 },
{ 59597, 10, -4 },
{ 87656, 10, -4 },
{ 59534, 10, -4 },
{ 87593, 10, -4 },
{ 8528, 10, -3 },
{ 87516, 10, -4 },
{ 79038, 10, -4 }
},
y {
{ 5233, 10, -4 },
{ -44763, 10, -4 },
{ 4593, 10, -3 },
{ -11716, 10, -4 },
{ -24763, 10, -4 },
{ -24763, 10, -4 },
{ -14763, 10, -4 },
{ -29763, 10, -4 },
{ -2781, 10, -3 },
{ -19763, 10, -4 },
{ -9763, 10, -4 },
{ -148, 10, -4 },
{ -221, 10, -3 },
{ -14763, 10, -4 },
{ 8229, 10, -4 },
{ -5609, 10, -4 },
{ -39763, 10, -4 },
{ 2768, 10, -4 },
{ 652, 10, -4 },
{ -29763, 10, -4 },
{ -9694, 10, -4 },
{ 593, 10, -3 },
{ 722, 10, -4 },
{ 1593, 10, -3 },
{ 20896, 10, -4 },
{ 20963, 10, -4 },
{ 30896, 10, -4 },
{ 30963, 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 },
{ -6242, 10, -4 },
{ 11615, 10, -4 },
{ 13423, 10, -4 },
{ -8995, 10, -4 },
{ -10803, 10, -4 },
{ -38686, 10, -4 },
{ -45589, 10, -4 },
{ 7962, 10, -4 },
{ -617, 10, -4 },
{ 369, 10, -3 },
{ -35132, 10, -4 },
{ -32863, 10, -4 },
{ -24394, 10, -4 },
{ -12856, 10, -4 },
{ 3801, 10, -4 },
{ -50963, 10, -4 },
{ 17776, 10, -4 },
{ 17884, 10, -4 },
{ 33976, 10, -4 },
{ 34084, 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 {
6,
7,
8,
11,
11,
14,
19,
21,
22,
24,
24,
25,
26,
27,
28
},
aid2 {
31,
32,
17,
14,
19,
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 { 616, 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 1
},
{
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 '00000371E07B30000000000000000000000000006001600000003C60
80000000000058B14000001E00000800000D2CE1980632C6830006008802255250008208002122
000888010E6C880E3632C4F19B84702864C611D8E807B8D0F20EA8000200000200005000040000
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)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-meth
yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutyl-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 "[(3aR,4R,9bS)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-meth
yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone"
},
{
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)-4-(hydrox
ymethyl)-8-(4-methoxyphenyl)-5-methyl-3,3a,4,9b-tetrahydro-2H
-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone"
},
{
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)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-meth
yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutylmethanone"
},
{
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)-4-(hydroxymethyl)-8-(4-methoxyphenyl)-5-meth
yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutyl-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 "[(3aR,4R,9bS)-8-(4-methoxyphenyl)-5-methyl-4-methylol-3,3a
,4,9b-tetrahydro-2H-pyrrolo[3,2-c]quinolin-1-yl]-cyclobutyl-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/c1-26-22-11-8-18(16-6-9-19(30-2)10-7-1
6)14-21(22)24-20(23(26)15-28)12-13-27(24)25(29)17-4-3-5-17/h6-11,14,17,20,23-2
4,28H,3-5,12-13,15H2,1-2H3/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 "QKHFOHXBMCTHBV-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 { 35, 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 "CN1C(C2CCN(C2C3=C1C=CC(=C3)C4=CC=C(C=C4)OC)C(=O)C5CCC5)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)C5CCC5)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 { 53, 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 "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
}
}
}