PC-Compounds ::= {
{
id {
id cid 25102417
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
10,
11,
11,
12,
12,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26
},
aid2 {
9,
13,
8,
9,
14,
7,
17,
18,
13,
16,
36,
9,
10,
11,
10,
12,
13,
27,
28,
29,
15,
30,
15,
31,
32,
33,
34,
35,
22,
23,
19,
37,
20,
38,
20,
39,
40,
24,
25,
26,
24,
41,
25,
42,
43,
44,
45,
46,
47
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 55211, 10, -4 },
{ 71391, 10, -4 },
{ 58301, 10, -4 },
{ 68301, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 49272, 10, -4 },
{ 63301, 10, -4 },
{ 77331, 10, -4 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 },
{ 77331, 10, -4 },
{ 23291, 10, -4 },
{ 49315, 10, -4 },
{ 77288, 10, -4 },
{ 54657, 10, -4 },
{ 71946, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 17306, 10, -4 },
{ -17694, 10, -4 },
{ 2306, 10, -4 },
{ 42306, 10, -4 },
{ -17694, 10, -4 },
{ 17306, 10, -4 },
{ 32306, 10, -4 },
{ -2694, 10, -4 },
{ 12306, 10, -4 },
{ 27306, 10, -4 },
{ 12306, 10, -4 },
{ 27306, 10, -4 },
{ -12694, 10, -4 },
{ -2694, 10, -4 },
{ 17306, 10, -4 },
{ -27694, 10, -4 },
{ 48184, 10, -4 },
{ 48184, 10, -4 },
{ 57694, 10, -4 },
{ 57694, 10, -4 },
{ -47694, 10, -4 },
{ -32694, 10, -4 },
{ -32694, 10, -4 },
{ -42694, 10, -4 },
{ -42694, 10, -4 },
{ -57694, 10, -4 },
{ 3132, 10, -4 },
{ -3771, 10, -4 },
{ 30406, 10, -4 },
{ 6106, 10, -4 },
{ 30406, 10, -4 },
{ -8064, 10, -4 },
{ -5794, 10, -4 },
{ 2675, 10, -4 },
{ 14206, 10, -4 },
{ -14594, 10, -4 },
{ 46268, 10, -4 },
{ 46268, 10, -4 },
{ 6271, 10, -3 },
{ 6271, 10, -3 },
{ -29594, 10, -4 },
{ -29594, 10, -4 },
{ -45794, 10, -4 },
{ -45794, 10, -4 },
{ -57694, 10, -4 },
{ -63894, 10, -4 },
{ -57694, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
7,
7,
11,
12,
16,
16,
17,
18,
19,
21,
21,
22,
23
},
aid2 {
17,
18,
10,
11,
10,
12,
15,
15,
22,
23,
19,
20,
20,
24,
25,
24,
25
}
}
}
}
}
},
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 { 482, 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 2
},
{
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07B30000000000000000000000000000001600000003060
0000000000000001D000001E00100000000C08C19A043EC093CC1000A802357754008280203502
2008D821B864D80860F2C095B1942108609600C8C9871C88008E08000040000000001000008000
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 "N-methyl-N-[2-(4-methylanilino)-2-oxo-ethyl]-3-pyrrol-1-yl
-benzamide"
},
{
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 "N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-(1-pyrrolyl)
benzamide"
},
{
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 "N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-
3-pyrrol-1-ylbenzamide"
},
{
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 "N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-pyrrol-1-ylb
enzamide"
},
{
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 "N-methyl-N-[2-[(4-methylphenyl)amino]-2-oxidanylidene-ethy
l]-3-pyrrol-1-yl-benzamide"
},
{
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 "N-[2-keto-2-(p-toluidino)ethyl]-N-methyl-3-pyrrol-1-yl-ben
zamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H21N3O2/c1-16-8-10-18(11-9-16)22-20(25)15-23(2
)21(26)17-6-5-7-19(14-17)24-12-3-4-13-24/h3-14H,15H2,1-2H3,(H,22,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LCYBVSOFHBBEEE-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 { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "347.16337692"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H21N3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "347.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=CC(=CC=C2)N3C=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC=C(C=C1)NC(=O)CN(C)C(=O)C2=CC(=CC=C2)N3C=CC=C3"
},
{
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 { 543, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "347.16337692"
}
},
count {
heavy-atom 26,
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
}
}
}