PC-Compounds ::= {
{
id {
id cid 51361205
},
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
},
element {
o,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24
},
aid2 {
7,
36,
16,
9,
10,
28,
8,
16,
29,
11,
13,
30,
9,
12,
8,
9,
25,
26,
27,
12,
17,
15,
16,
18,
14,
19,
15,
20,
31,
21,
32,
22,
33,
23,
34,
24,
35,
22,
37,
38,
24,
39,
40
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 8,
bottom 9,
below 25,
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
},
conformers {
{
x {
{ 67619, 10, -4 },
{ 77619, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 98455, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 92619, 10, -4 },
{ 3732, 10, -3 },
{ 107917, 10, -4 },
{ 107917, 10, -4 },
{ 98455, 10, -4 },
{ 82619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 116577, 10, -4 },
{ 116577, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 125238, 10, -4 },
{ 125238, 10, -4 },
{ 59519, 10, -4 },
{ 61793, 10, -4 },
{ 68695, 10, -4 },
{ 48709, 10, -4 },
{ 80719, 10, -4 },
{ 96529, 10, -4 },
{ 96529, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 116577, 10, -4 },
{ 116577, 10, -4 },
{ 73819, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 130607, 10, -4 },
{ 130607, 10, -4 }
},
y {
{ 1535, 10, -3 },
{ -19291, 10, -4 },
{ 14737, 10, -4 },
{ -197, 10, -3 },
{ -2583, 10, -4 },
{ -1357, 10, -4 },
{ 669, 10, -3 },
{ -197, 10, -3 },
{ 669, 10, -3 },
{ 1169, 10, -3 },
{ -1063, 10, -3 },
{ 169, 10, -3 },
{ -5631, 10, -4 },
{ -1563, 10, -3 },
{ -18678, 10, -4 },
{ -1063, 10, -3 },
{ 1669, 10, -3 },
{ -331, 10, -3 },
{ -631, 10, -4 },
{ -2063, 10, -3 },
{ 1169, 10, -3 },
{ 169, 10, -3 },
{ -5631, 10, -4 },
{ -1563, 10, -3 },
{ 12059, 10, -4 },
{ -4091, 10, -4 },
{ -8076, 10, -4 },
{ 2063, 10, -3 },
{ 3399, 10, -4 },
{ 331, 10, -3 },
{ -24571, 10, -4 },
{ 2289, 10, -3 },
{ -951, 10, -3 },
{ 5569, 10, -4 },
{ -2683, 10, -3 },
{ 1535, 10, -3 },
{ 1479, 10, -3 },
{ -141, 10, -3 },
{ -2531, 10, -4 },
{ -1873, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
5,
5,
6,
6,
7,
10,
10,
11,
12,
13,
13,
14,
14,
17,
18,
19,
20,
21,
23
},
aid2 {
9,
10,
11,
13,
9,
12,
1,
12,
17,
15,
18,
14,
19,
15,
20,
21,
22,
23,
24,
22,
24
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 46, 10, 1 }
},
{
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 3
},
{
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 4
},
{
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 4
},
{
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 '00000371E07BB000000000000000000000000000000162C000003060
0000000000005801FE00001E00100800000C1CE19F0631D0F6C99200A8032772740482802DA712
A00999A1B874D88A78F2C0DDB1942108689602D8C9A71889809E00000000000200200000000000
040040000000000000'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 "N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-1H-indole-2-c
arboxamide"
},
{
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 "N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-1H-indole-2-ca
rboxamide"
},
{
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 "N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-
1H-indole-2-carboxamide"
},
{
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 "N-[2-(1H-benzimidazol-2-yl)-2-hydroxyethyl]-1H-indole-2-ca
rboxamide"
},
{
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 "N-[2-(1H-benzimidazol-2-yl)-2-oxidanyl-ethyl]-1H-indole-2-
carboxamide"
},
{
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 "N-[2-(1H-benzimidazol-2-yl)-2-hydroxy-ethyl]-1H-indole-2-c
arboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16N4O2/c23-16(17-21-13-7-3-4-8-14(13)22-17)10
-19-18(24)15-9-11-5-1-2-6-12(11)20-15/h1-9,16,20,23H,10H2,(H,19,24)(H,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GAYNDWRDCXLYRE-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 { 21, 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 "320.12732577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "320.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(N2)C(=O)NCC(C3=NC4=CC=CC=C4N3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C=C(N2)C(=O)NCC(C3=NC4=CC=CC=C4N3)O"
},
{
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 { 938, 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 "320.12732577"
}
},
count {
heavy-atom 24,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}