PC-Compounds ::= {
{
id {
id cid 6667368
},
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
},
element {
o,
o,
o,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
16,
16,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
16,
44,
14,
15,
9,
15,
29,
10,
11,
30,
14,
17,
34,
17,
18,
37,
17,
19,
14,
16,
28,
13,
15,
12,
20,
13,
21,
31,
32,
33,
19,
24,
25,
22,
35,
23,
36,
23,
38,
39,
26,
40,
27,
41,
27,
42,
43
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 16,
bottom 14,
below 28,
parity counterclockwise,
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
},
conformers {
{
x {
{ 92619, 10, -4 },
{ 62619, 10, -4 },
{ 97619, 10, -4 },
{ 82619, 10, -4 },
{ 107506, 10, -4 },
{ 62619, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 97619, 10, -4 },
{ 109598, 10, -4 },
{ 100938, 10, -4 },
{ 93568, 10, -4 },
{ 67619, 10, -4 },
{ 92619, 10, -4 },
{ 82619, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 118258, 10, -4 },
{ 100938, 10, -4 },
{ 118258, 10, -4 },
{ 109598, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 74519, 10, -4 },
{ 79519, 10, -4 },
{ 111647, 10, -4 },
{ 87501, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 65719, 10, -4 },
{ 123628, 10, -4 },
{ 95569, 10, -4 },
{ 48709, 10, -4 },
{ 123628, 10, -4 },
{ 109598, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 95719, 10, -4 }
},
y {
{ 21394, 10, -4 },
{ 4074, 10, -4 },
{ 12734, 10, -4 },
{ 4074, 10, -4 },
{ -5617, 10, -4 },
{ 21394, 10, -4 },
{ 29442, 10, -4 },
{ 13347, 10, -4 },
{ 12734, 10, -4 },
{ -4586, 10, -4 },
{ -15335, 10, -4 },
{ -20335, 10, -4 },
{ -13664, 10, -4 },
{ 12734, 10, -4 },
{ 4074, 10, -4 },
{ 21394, 10, -4 },
{ 21394, 10, -4 },
{ 26394, 10, -4 },
{ 16394, 10, -4 },
{ -20335, 10, -4 },
{ -30335, 10, -4 },
{ -30335, 10, -4 },
{ -35335, 10, -4 },
{ 31394, 10, -4 },
{ 11394, 10, -4 },
{ 26394, 10, -4 },
{ 16394, 10, -4 },
{ 7365, 10, -4 },
{ -1295, 10, -4 },
{ -1002, 10, -4 },
{ -14943, 10, -4 },
{ 275, 10, -2 },
{ 23515, 10, -4 },
{ 26764, 10, -4 },
{ -17235, 10, -4 },
{ -33435, 10, -4 },
{ 35335, 10, -4 },
{ -33435, 10, -4 },
{ -41535, 10, -4 },
{ 37594, 10, -4 },
{ 5194, 10, -4 },
{ 29494, 10, -4 },
{ 13294, 10, -4 },
{ 26764, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
18,
18,
19,
20,
21,
22,
24,
25,
26
},
aid2 {
10,
11,
17,
18,
17,
19,
4,
13,
12,
20,
13,
21,
19,
24,
25,
22,
23,
23,
26,
27,
27
}
}
}
}
}
},
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 { 56, 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 4
},
{
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 5
},
{
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 '00000371E07BB000000000000000000000000000000162C000003060
0000000000005801FE00001E00100800000C28E19E0631D0F6C99200A8032572740082802DA712
A00999A1B874D88A78F6C09DB19461086AB702D8C9A71889809E00000000000200200000000000
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-[(1S)-2-(1H-benzimidazol-2-ylamino)-1-(hydroxymethyl)-2-
oxo-ethyl]-1H-indole-2-carboxamide"
},
{
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-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropa
n-2-yl]-1H-indole-2-carboxamide"
},
{
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-[(2S)-1-(1H-benzimidazol-2-ylamino)
-3-hydroxy-1-oxopropan-2-yl]-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-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-hydroxy-1-oxopropa
n-2-yl]-1H-indole-2-carboxamide"
},
{
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-[(2S)-1-(1H-benzimidazol-2-ylamino)-3-oxidanyl-1-oxidany
lidene-propan-2-yl]-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-[(1S)-2-(1H-benzimidazol-2-ylamino)-2-keto-1-methylol-et
hyl]-1H-indole-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C19H17N5O3/c25-10-16(18(27)24-19-22-13-7-3-4-8-14
(13)23-19)21-17(26)15-9-11-5-1-2-6-12(11)20-15/h1-9,16,20,25H,10H2,(H,21,26)(H
2,22,23,24,27)/t16-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PPFKGTNADOWPCJ-INIZCTEOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 24, 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 "363.13313942"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C19H17N5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.4"
},
{
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)NC(CO)C(=O)NC3=NC4=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 "C1=CC=C2C(=C1)C=C(N2)C(=O)N[C@@H](CO)C(=O)NC3=NC4=CC=CC=C4
N3"
},
{
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 { 123, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "363.13313942"
}
},
count {
heavy-atom 27,
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
}
}
}