PC-Compounds ::= {
{
id {
id cid 60192133
},
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
},
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
}
},
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,
10,
10,
11,
11,
12,
12,
12,
13,
13,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30
},
aid2 {
14,
17,
49,
29,
30,
7,
11,
14,
9,
16,
43,
7,
8,
9,
31,
15,
32,
11,
33,
34,
17,
35,
12,
13,
14,
36,
37,
38,
13,
39,
40,
41,
42,
16,
18,
19,
44,
45,
20,
46,
21,
47,
21,
22,
48,
23,
24,
25,
26,
27,
50,
28,
51,
29,
52,
29,
53,
54,
55,
56
},
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,
single,
single,
single,
single,
single,
double,
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 8,
bottom 9,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 15,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 17,
bottom 6,
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
},
conformers {
{
x {
{ 45969, 10, -4 },
{ 6918, 10, -3 },
{ 69108, 10, -4 },
{ 42397, 10, -4 },
{ 6918, 10, -3 },
{ 51859, 10, -4 },
{ 51859, 10, -4 },
{ 42397, 10, -4 },
{ 60519, 10, -4 },
{ 29505, 10, -4 },
{ 36561, 10, -4 },
{ 22062, 10, -4 },
{ 2, 10, 0 },
{ 3929, 10, -3 },
{ 60519, 10, -4 },
{ 6918, 10, -3 },
{ 60519, 10, -4 },
{ 60359, 10, -4 },
{ 7828, 10, -3 },
{ 69339, 10, -4 },
{ 7836, 10, -3 },
{ 69301, 10, -4 },
{ 69262, 10, -4 },
{ 69224, 10, -4 },
{ 77864, 10, -4 },
{ 60544, 10, -4 },
{ 77826, 10, -4 },
{ 60506, 10, -4 },
{ 69146, 10, -4 },
{ 77749, 10, -4 },
{ 5096, 10, -3 },
{ 5096, 10, -3 },
{ 37023, 10, -4 },
{ 44907, 10, -4 },
{ 65889, 10, -4 },
{ 2984, 10, -3 },
{ 31952, 10, -4 },
{ 31952, 10, -4 },
{ 25339, 10, -4 },
{ 1631, 10, -3 },
{ 13803, 10, -4 },
{ 20873, 10, -4 },
{ 74549, 10, -4 },
{ 54414, 10, -4 },
{ 58399, 10, -4 },
{ 54954, 10, -4 },
{ 83613, 10, -4 },
{ 83741, 10, -4 },
{ 6918, 10, -3 },
{ 83246, 10, -4 },
{ 55187, 10, -4 },
{ 83183, 10, -4 },
{ 55124, 10, -4 },
{ 80869, 10, -4 },
{ 83106, 10, -4 },
{ 74628, 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 },
{ -10148, 10, -4 },
{ -29763, 10, -4 },
{ -347, 10, -3 },
{ -13255, 10, -4 },
{ -1221, 10, -3 },
{ -19763, 10, -4 },
{ -24763, 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 },
{ -16339, 10, -4 },
{ -25616, 10, -4 },
{ -3391, 10, -3 },
{ 1794, 10, -4 },
{ -1157, 10, -4 },
{ -13049, 10, -4 },
{ -19393, 10, -4 },
{ -37863, 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-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
15,
15,
16,
18,
19,
20,
24,
24,
25,
26,
27,
28
},
aid2 {
31,
32,
17,
16,
18,
19,
20,
21,
21,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 7, 10, 2 }
},
{
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 '00000371E07B30000000000000000000000018000001600000003C60
80000000000058B14000001E00100800000D2CE1980632C683C00600C812255250088208002122
000888810E6C880E3632C4F19B84702864D611D8E807B0D0F20E28000200000200005000040000
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydrox
ymethyl)-8-[2-(4-methoxyphenyl)ethynyl]-2,3,3a,4,5,9b-hexahydrop
yrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropylmethanone"
},
{
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 "[(3aS,4R,9bS)-4-(hydroxymethyl)-8-[2-(4-methoxyphenyl)ethy
nyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-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 "[(3aS,4R,9bS)-8-[2-(4-methoxyphenyl)ethynyl]-4-methylol-2,
3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-1-yl]-cyclopropyl-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/C25H26N2O3/c1-30-19-9-4-16(5-10-19)2-3-17-6-11-22
-21(14-17)24-20(23(15-28)26-22)12-13-27(24)25(29)18-7-8-18/h4-6,9-11,14,18,20,
23-24,26,28H,7-8,12-13,15H2,1H3/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 "OEEVFYQZCAORFC-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 { 32, 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 "402.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.5"
},
{
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)C5CC5)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)C5CC5)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 "402.19434270"
}
},
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
}
}
}