PC-Compounds ::= {
{
id {
id cid 52470608
},
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
},
element {
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,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
13,
13,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23
},
aid2 {
14,
6,
14,
25,
7,
8,
26,
9,
12,
30,
7,
11,
7,
10,
24,
11,
16,
14,
15,
27,
28,
29,
17,
13,
18,
15,
19,
31,
20,
32,
21,
33,
22,
34,
23,
35,
21,
36,
37,
23,
38,
39
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 7,
bottom 10,
below 24,
parity clockwise,
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
},
conformers {
{
x {
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 92506, 10, -4 },
{ 46783, 10, -4 },
{ 62619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 82619, 10, -4 },
{ 67619, 10, -4 },
{ 3732, 10, -3 },
{ 94598, 10, -4 },
{ 85938, 10, -4 },
{ 77619, 10, -4 },
{ 78568, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 103258, 10, -4 },
{ 85938, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 103258, 10, -4 },
{ 94598, 10, -4 },
{ 68819, 10, -4 },
{ 64519, 10, -4 },
{ 48709, 10, -4 },
{ 72988, 10, -4 },
{ 70719, 10, -4 },
{ 62249, 10, -4 },
{ 96647, 10, -4 },
{ 72501, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 108628, 10, -4 },
{ 80569, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 108628, 10, -4 },
{ 94598, 10, -4 }
},
y {
{ 17064, 10, -4 },
{ 8404, 10, -4 },
{ 25112, 10, -4 },
{ -1287, 10, -4 },
{ 9017, 10, -4 },
{ 17064, 10, -4 },
{ 17064, 10, -4 },
{ 22064, 10, -4 },
{ -256, 10, -4 },
{ 25725, 10, -4 },
{ 12064, 10, -4 },
{ -11005, 10, -4 },
{ -16005, 10, -4 },
{ 8404, 10, -4 },
{ -9334, 10, -4 },
{ 27064, 10, -4 },
{ 7064, 10, -4 },
{ -16005, 10, -4 },
{ -26005, 10, -4 },
{ 22064, 10, -4 },
{ 12064, 10, -4 },
{ -26005, 10, -4 },
{ -31005, 10, -4 },
{ 17064, 10, -4 },
{ 3035, 10, -4 },
{ 31005, 10, -4 },
{ 22625, 10, -4 },
{ 31094, 10, -4 },
{ 28825, 10, -4 },
{ 3328, 10, -4 },
{ -10613, 10, -4 },
{ 33264, 10, -4 },
{ 864, 10, -4 },
{ -12905, 10, -4 },
{ -29105, 10, -4 },
{ 25164, 10, -4 },
{ 8964, 10, -4 },
{ -29105, 10, -4 },
{ -37205, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
8,
8,
9,
11,
12,
12,
13,
13,
16,
17,
18,
19,
20,
22
},
aid2 {
7,
8,
9,
12,
7,
11,
2,
11,
16,
15,
17,
13,
18,
15,
19,
20,
21,
22,
23,
21,
23
}
}
}
}
}
},
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 { 443, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 3
},
{
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 '00000371E07BA000000000000000000000000000000162C000003060
0000000000005801FE00001E00100000000C28C19F0433D0F6C99000A8032772740082802DA712
A00999A1B874D88868F2C09DB1942108689602C8C9A71889809E00000000000200200000000000
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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1H-indole-2-carboxa
mide"
},
{
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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1H-indole-2-carboxa
mide"
},
{
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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl
]-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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1H-indole-2-carboxa
mide"
},
{
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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1H-indole-2-carboxa
mide"
},
{
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-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-1H-indole-2-carboxa
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H16N4O/c1-11(17-21-14-8-4-5-9-15(14)22-17)19-1
8(23)16-10-12-6-2-3-7-13(12)20-16/h2-11,20H,1H3,(H,19,23)(H,21,22)/t11-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LKPHJJMGBFONSZ-LLVKDONJSA-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 "304.13241115"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](C1=NC2=CC=CC=C2N1)NC(=O)C3=CC4=CC=CC=C4N3"
},
{
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 { 736, 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 "304.13241115"
}
},
count {
heavy-atom 23,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}