PC-Compounds ::= {
{
id {
id cid 60189124
},
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
},
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,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
13,
18,
52,
30,
31,
7,
10,
13,
9,
16,
44,
7,
8,
9,
32,
12,
33,
10,
34,
35,
18,
36,
37,
38,
13,
14,
15,
39,
16,
19,
17,
40,
41,
17,
42,
43,
20,
45,
46,
47,
48,
21,
49,
22,
50,
22,
23,
51,
24,
25,
26,
27,
28,
53,
29,
54,
30,
55,
30,
56,
57,
58,
59
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
triple,
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 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 12,
bottom 6,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 6,
bottom 18,
below 36,
parity clockwise,
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
},
conformers {
{
x {
{ 50302, 10, -4 },
{ 73512, 10, -4 },
{ 73441, 10, -4 },
{ 4673, 10, -3 },
{ 73512, 10, -4 },
{ 56192, 10, -4 },
{ 56192, 10, -4 },
{ 4673, 10, -3 },
{ 64852, 10, -4 },
{ 40894, 10, -4 },
{ 33838, 10, -4 },
{ 64852, 10, -4 },
{ 43623, 10, -4 },
{ 28377, 10, -4 },
{ 25461, 10, -4 },
{ 73512, 10, -4 },
{ 2, 10, 0 },
{ 64852, 10, -4 },
{ 64692, 10, -4 },
{ 82613, 10, -4 },
{ 73672, 10, -4 },
{ 82693, 10, -4 },
{ 73634, 10, -4 },
{ 73595, 10, -4 },
{ 73556, 10, -4 },
{ 82197, 10, -4 },
{ 64877, 10, -4 },
{ 82159, 10, -4 },
{ 64838, 10, -4 },
{ 73479, 10, -4 },
{ 82082, 10, -4 },
{ 55293, 10, -4 },
{ 55293, 10, -4 },
{ 41356, 10, -4 },
{ 4924, 10, -3 },
{ 70222, 10, -4 },
{ 36285, 10, -4 },
{ 36285, 10, -4 },
{ 34979, 10, -4 },
{ 33571, 10, -4 },
{ 24992, 10, -4 },
{ 20267, 10, -4 },
{ 28847, 10, -4 },
{ 78882, 10, -4 },
{ 16614, 10, -4 },
{ 14806, 10, -4 },
{ 58746, 10, -4 },
{ 62732, 10, -4 },
{ 59287, 10, -4 },
{ 87946, 10, -4 },
{ 88074, 10, -4 },
{ 73512, 10, -4 },
{ 87579, 10, -4 },
{ 5952, 10, -3 },
{ 87516, 10, -4 },
{ 59457, 10, -4 },
{ 85202, 10, -4 },
{ 87439, 10, -4 },
{ 78961, 10, -4 }
},
y {
{ -4767, 10, -4 },
{ -54763, 10, -4 },
{ 55929, 10, -4 },
{ -21715, 10, -4 },
{ -34763, 10, -4 },
{ -34763, 10, -4 },
{ -24763, 10, -4 },
{ -3781, 10, -3 },
{ -39763, 10, -4 },
{ -29763, 10, -4 },
{ -10148, 10, -4 },
{ -19763, 10, -4 },
{ -1221, 10, -3 },
{ -1771, 10, -4 },
{ -15609, 10, -4 },
{ -24763, 10, -4 },
{ -7232, 10, -4 },
{ -49763, 10, -4 },
{ -9348, 10, -4 },
{ -19694, 10, -4 },
{ -407, 10, -3 },
{ -9278, 10, -4 },
{ 593, 10, -3 },
{ 1593, 10, -3 },
{ 2593, 10, -3 },
{ 30963, 10, -4 },
{ 30896, 10, -4 },
{ 40963, 10, -4 },
{ 40896, 10, -4 },
{ 4593, 10, -3 },
{ 60963, 10, -4 },
{ -43215, 10, -4 },
{ -16311, 10, -4 },
{ -40902, 10, -4 },
{ -43479, 10, -4 },
{ -42863, 10, -4 },
{ -25616, 10, -4 },
{ -3391, 10, -3 },
{ -16242, 10, -4 },
{ 1615, 10, -4 },
{ 3423, 10, -4 },
{ -18995, 10, -4 },
{ -20803, 10, -4 },
{ -37863, 10, -4 },
{ -2038, 10, -4 },
{ -10617, 10, -4 },
{ -48686, 10, -4 },
{ -55589, 10, -4 },
{ -631, 10, -3 },
{ -22856, 10, -4 },
{ -6199, 10, -4 },
{ -60963, 10, -4 },
{ 27884, 10, -4 },
{ 27776, 10, -4 },
{ 44084, 10, -4 },
{ 43975, 10, -4 },
{ 55605, 10, -4 },
{ 64083, 10, -4 },
{ 6632, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
12,
12,
16,
19,
20,
21,
25,
25,
26,
27,
28,
29
},
aid2 {
32,
33,
18,
16,
19,
20,
21,
22,
22,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 715, 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 5
},
{
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
80000000000058B14000001E00100800000D2CE1980632C683C00600C812255250088208002122
000888810E6C880E3632C4F19B84702864D611D8E807B8D0F20E28000200000200005000040000
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,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[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,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[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,4S,9bR)-4-(hydrox
ymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydrop
yrrolo[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,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[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,4S,9bR)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[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,4S,9bR)-8-[2-(4-methoxyphenyl)ethynyl]-4-methylol-2,
3,3a,4,5,9b-hexahydropyrrolo[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/C26H28N2O3/c1-31-20-10-7-17(8-11-20)5-6-18-9-12-2
3-22(15-18)25-21(24(16-29)27-23)13-14-28(25)26(30)19-3-2-4-19/h7-12,15,19,21,2
4-25,27,29H,2-4,13-14,16H2,1H3/t21-,24-,25-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HRBBGOIDWGNITJ-NQHRYMMQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "416.20999276"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H28N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.5"
},
{
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=C(C=C1)C#CC2=CC3=C(C=C2)NC(C4C3N(CC4)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 "COC1=CC=C(C=C1)C#CC2=CC3=C(C=C2)N[C@@H]([C@@H]4[C@H]3N(CC4
)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 { 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 "416.20999276"
}
},
count {
heavy-atom 31,
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
}
}
}