PC-Compounds ::= {
{
id {
id cid 70679542
},
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,
63,
64,
65,
66
},
element {
o,
o,
o,
n,
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,
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,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
36,
36,
36
},
aid2 {
13,
15,
32,
36,
10,
12,
37,
13,
14,
44,
12,
47,
48,
19,
28,
29,
9,
10,
11,
12,
13,
15,
16,
17,
18,
38,
39,
23,
20,
40,
21,
41,
22,
42,
43,
20,
21,
45,
46,
24,
25,
26,
27,
30,
49,
31,
50,
33,
51,
34,
52,
53,
54,
55,
56,
57,
58,
32,
59,
32,
60,
35,
61,
35,
62,
63,
64,
65,
66
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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,
63,
64,
65,
66
},
conformers {
{
x {
{ 81654, 10, -4 },
{ 42294, 10, -4 },
{ 141991, 10, -4 },
{ 56974, 10, -4 },
{ 87006, 10, -4 },
{ 72852, 10, -4 },
{ 61974, 10, -4 },
{ 61974, 10, -4 },
{ 70064, 10, -4 },
{ 53884, 10, -4 },
{ 61974, 10, -4 },
{ 66974, 10, -4 },
{ 79575, 10, -4 },
{ 96517, 10, -4 },
{ 44374, 10, -4 },
{ 70634, 10, -4 },
{ 53314, 10, -4 },
{ 103948, 10, -4 },
{ 61974, 10, -4 },
{ 70634, 10, -4 },
{ 53314, 10, -4 },
{ 113459, 10, -4 },
{ 36942, 10, -4 },
{ 115538, 10, -4 },
{ 12089, 10, -3 },
{ 39021, 10, -4 },
{ 27431, 10, -4 },
{ 53314, 10, -4 },
{ 70634, 10, -4 },
{ 125049, 10, -4 },
{ 130401, 10, -4 },
{ 13248, 10, -3 },
{ 3159, 10, -3 },
{ 2, 10, 0 },
{ 22079, 10, -4 },
{ 149422, 10, -4 },
{ 5333, 10, -3 },
{ 93606, 10, -4 },
{ 101403, 10, -4 },
{ 76004, 10, -4 },
{ 47945, 10, -4 },
{ 106859, 10, -4 },
{ 99063, 10, -4 },
{ 85717, 10, -4 },
{ 76004, 10, -4 },
{ 47945, 10, -4 },
{ 7033, 10, -3 },
{ 79018, 10, -4 },
{ 110931, 10, -4 },
{ 119601, 10, -4 },
{ 44918, 10, -4 },
{ 26142, 10, -4 },
{ 50214, 10, -4 },
{ 47945, 10, -4 },
{ 56414, 10, -4 },
{ 67534, 10, -4 },
{ 76004, 10, -4 },
{ 73734, 10, -4 },
{ 126338, 10, -4 },
{ 135008, 10, -4 },
{ 32879, 10, -4 },
{ 14103, 10, -4 },
{ 17472, 10, -4 },
{ 153571, 10, -4 },
{ 15403, 10, -3 },
{ 145273, 10, -4 }
},
y {
{ 935, 10, -4 },
{ 935, 10, -4 },
{ 8648, 10, -4 },
{ 23317, 10, -4 },
{ 17408, 10, -4 },
{ 31407, 10, -4 },
{ -32071, 10, -4 },
{ 7929, 10, -4 },
{ 13807, 10, -4 },
{ 13807, 10, -4 },
{ -2071, 10, -4 },
{ 23317, 10, -4 },
{ 10716, 10, -4 },
{ 14318, 10, -4 },
{ 10716, 10, -4 },
{ -7071, 10, -4 },
{ -7071, 10, -4 },
{ 21009, 10, -4 },
{ -22071, 10, -4 },
{ -17071, 10, -4 },
{ -17071, 10, -4 },
{ 17919, 10, -4 },
{ 17408, 10, -4 },
{ 8137, 10, -4 },
{ 2461, 10, -3 },
{ 27189, 10, -4 },
{ 14318, 10, -4 },
{ -37071, 10, -4 },
{ -37071, 10, -4 },
{ 5047, 10, -4 },
{ 2152, 10, -3 },
{ 11738, 10, -4 },
{ 3388, 10, -3 },
{ 21009, 10, -4 },
{ 3079, 10, -3 },
{ 1534, 10, -3 },
{ 28333, 10, -4 },
{ 8843, 10, -4 },
{ 105, 10, -2 },
{ -3971, 10, -4 },
{ -3971, 10, -4 },
{ 26483, 10, -4 },
{ 24826, 10, -4 },
{ 23472, 10, -4 },
{ -20171, 10, -4 },
{ -20171, 10, -4 },
{ 37071, 10, -4 },
{ 30759, 10, -4 },
{ 3989, 10, -4 },
{ 30674, 10, -4 },
{ 29105, 10, -4 },
{ 8253, 10, -4 },
{ -31702, 10, -4 },
{ -40171, 10, -4 },
{ -42441, 10, -4 },
{ -42441, 10, -4 },
{ -40171, 10, -4 },
{ -31702, 10, -4 },
{ -1017, 10, -4 },
{ 25668, 10, -4 },
{ 39945, 10, -4 },
{ 19093, 10, -4 },
{ 34939, 10, -4 },
{ 10732, 10, -4 },
{ 19488, 10, -4 },
{ 19947, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
8,
8,
9,
11,
11,
16,
17,
19,
19,
22,
22,
23,
23,
24,
25,
26,
27,
30,
31,
33,
34
},
aid2 {
10,
12,
9,
10,
12,
16,
17,
20,
21,
20,
21,
24,
25,
26,
27,
30,
31,
33,
34,
32,
32,
35,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 709, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000001600000003060
C000000000000001D400001E00100000000C0CC19E0633F693C99400A803A7727400828829A722
200899A1AE6CD88C267AC4F5BB8431A864D613C8E9E79CCBC0AEA8000000000000005000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-meth
oxyphenyl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-meth
oxyphenyl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-
(4-methoxyphenyl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-meth
oxyphenyl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-azanyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-methoxyphenyl
)ethyl]-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-amino-5-benzoyl-4-[4-(dimethylamino)phenyl]-N-[2-(4-meth
oxyphenyl)ethyl]-1H-pyrrole-3-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H30N4O3/c1-33(2)22-13-11-20(12-14-22)24-25(28(
30)32-26(24)27(34)21-7-5-4-6-8-21)29(35)31-18-17-19-9-15-23(36-3)16-10-19/h4-1
6,32H,17-18,30H2,1-3H3,(H,31,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WFXITBYOIVHLIF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 55, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.23179083"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H30N4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=C(NC(=C2C(=O)NCCC3=CC=C(C=C3)OC)N)C(=
O)C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C2=C(NC(=C2C(=O)NCCC3=CC=C(C=C3)OC)N)C(=
O)C4=CC=CC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "482.23179083"
}
},
count {
heavy-atom 36,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}