PC-Compounds ::= {
{
id {
id cid 5309271
},
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
},
element {
cl,
o,
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,
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,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
24,
13,
16,
26,
18,
27,
22,
28,
8,
9,
11,
9,
13,
15,
10,
13,
29,
14,
30,
12,
31,
32,
12,
33,
34,
35,
36,
16,
17,
18,
19,
20,
21,
37,
23,
24,
38,
22,
39,
22,
40,
25,
41,
25,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51
},
order {
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,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 6,
top 10,
bottom 13,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 7,
bottom 14,
below 30,
parity any,
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
},
conformers {
{
x {
{ 80687, 10, -4 },
{ 47899, 10, -4 },
{ 31426, 10, -4 },
{ 60687, 10, -4 },
{ 5717, 10, -3 },
{ 35298, 10, -4 },
{ 50687, 10, -4 },
{ 35298, 10, -4 },
{ 44809, 10, -4 },
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 2, 10, 0 },
{ 44809, 10, -4 },
{ 47899, 10, -4 },
{ 60687, 10, -4 },
{ 41208, 10, -4 },
{ 5768, 10, -3 },
{ 65687, 10, -4 },
{ 65687, 10, -4 },
{ 44298, 10, -4 },
{ 60771, 10, -4 },
{ 54079, 10, -4 },
{ 75687, 10, -4 },
{ 75687, 10, -4 },
{ 80687, 10, -4 },
{ 24735, 10, -4 },
{ 65687, 10, -4 },
{ 50478, 10, -4 },
{ 3529, 10, -3 },
{ 50932, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 61829, 10, -4 },
{ 62587, 10, -4 },
{ 40149, 10, -4 },
{ 66835, 10, -4 },
{ 78787, 10, -4 },
{ 86887, 10, -4 },
{ 20127, 10, -4 },
{ 20586, 10, -4 },
{ 29342, 10, -4 },
{ 71056, 10, -4 },
{ 68787, 10, -4 },
{ 60317, 10, -4 },
{ 45871, 10, -4 },
{ 4633, 10, -3 },
{ 55086, 10, -4 }
},
y {
{ -3529, 10, -4 },
{ 31392, 10, -4 },
{ -9162, 10, -4 },
{ 31112, 10, -4 },
{ -32341, 10, -4 },
{ 8792, 10, -4 },
{ 13792, 10, -4 },
{ 18792, 10, -4 },
{ 5701, 10, -4 },
{ 21839, 10, -4 },
{ 5744, 10, -4 },
{ 13792, 10, -4 },
{ 21882, 10, -4 },
{ -3809, 10, -4 },
{ 13792, 10, -4 },
{ -11241, 10, -4 },
{ -5888, 10, -4 },
{ 22452, 10, -4 },
{ 5131, 10, -4 },
{ -20751, 10, -4 },
{ -15399, 10, -4 },
{ -2283, 10, -3 },
{ 22452, 10, -4 },
{ 5131, 10, -4 },
{ 13792, 10, -4 },
{ -16593, 10, -4 },
{ 39772, 10, -4 },
{ -39772, 10, -4 },
{ 24992, 10, -4 },
{ 4731, 10, -4 },
{ 27508, 10, -4 },
{ 24931, 10, -4 },
{ 2652, 10, -4 },
{ 75, 10, -4 },
{ 17939, 10, -4 },
{ 9644, 10, -4 },
{ -1281, 10, -4 },
{ -238, 10, -4 },
{ -25359, 10, -4 },
{ -16688, 10, -4 },
{ 27821, 10, -4 },
{ 13792, 10, -4 },
{ -12444, 10, -4 },
{ -212, 10, -2 },
{ -20742, 10, -4 },
{ 36672, 10, -4 },
{ 45142, 10, -4 },
{ 42872, 10, -4 },
{ -35624, 10, -4 },
{ -4438, 10, -3 },
{ -43921, 10, -4 }
},
style {
annotation {
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
14,
14,
15,
15,
16,
17,
18,
19,
20,
21,
23,
24
},
aid2 {
10,
14,
16,
17,
18,
19,
20,
21,
23,
24,
22,
22,
25,
25
}
}
}
}
}
},
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 { 565, 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 0
},
{
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 '00000371E07B3800040000000000000000000000000162C000003060
00000000160000014000001E02000000000C2EC1982633C6830004008802255250008208002127
000888018F6E888E6732C5B3BB9530286FC717D8E82798F12E0E20200008020810004040001004
102000000000000000'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 "2-(5-chloro-2-methoxy-phenyl)-3-(2,4-dimethoxyphenyl)-5,6,
7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one"
},
{
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 "2-(5-chloro-2-methoxyphenyl)-3-(2,4-dimethoxyphenyl)-5,6,7
,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one"
},
{
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 "2-(5-chloro-2-methoxyphenyl)-3-(2,4-dimethoxyphenyl)-5,6,7
,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one"
},
{
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 "2-(5-chloro-2-methoxyphenyl)-3-(2,4-dimethoxyphenyl)-5,6,7
,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one"
},
{
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 "2-(5-chloranyl-2-methoxy-phenyl)-3-(2,4-dimethoxyphenyl)-5
,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one"
},
{
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 "2-(5-chloro-2-methoxy-phenyl)-3-(2,4-dimethoxyphenyl)-5,6,
7,7a-tetrahydro-3H-pyrrol[1,2-c]imidazol-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C21H23ClN2O4/c1-26-14-7-8-15(19(12-14)28-3)20-23-
10-4-5-16(23)21(25)24(20)17-11-13(22)6-9-18(17)27-2/h6-9,11-12,16,20H,4-5,10H2
,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LTMBNUJBWYAUOK-UHFFFAOYSA-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 "402.1346349"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H23ClN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "402.9"
},
{
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)C2N3CCCC3C(=O)N2C4=C(C=CC(=C4)Cl)OC)OC"
},
{
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)C2N3CCCC3C(=O)N2C4=C(C=CC(=C4)Cl)OC)OC"
},
{
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 { 512, 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 "402.1346349"
}
},
count {
heavy-atom 28,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}