PC-Compounds ::= {
{
id {
id cid 61276260
},
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
},
element {
cl,
o,
n,
n,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21
},
aid2 {
19,
9,
5,
8,
25,
9,
12,
28,
6,
9,
22,
7,
23,
24,
8,
10,
11,
14,
26,
15,
27,
13,
29,
30,
16,
31,
32,
15,
33,
34,
17,
18,
19,
35,
20,
36,
21,
21,
37,
38
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 112619, 10, -4 },
{ 67619, 10, -4 },
{ 46783, 10, -4 },
{ 67619, 10, -4 },
{ 52619, 10, -4 },
{ 46783, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 62619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 97619, 10, -4 },
{ 107619, 10, -4 },
{ 107619, 10, -4 },
{ 112619, 10, -4 },
{ 55436, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 64519, 10, -4 },
{ 76542, 10, -4 },
{ 83445, 10, -4 },
{ 83695, 10, -4 },
{ 76793, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 94519, 10, -4 },
{ 94519, 10, -4 },
{ 110719, 10, -4 },
{ 118819, 10, -4 }
},
y {
{ 24291, 10, -4 },
{ -1901, 10, -3 },
{ -18398, 10, -4 },
{ -169, 10, -3 },
{ -1035, 10, -3 },
{ -2303, 10, -4 },
{ -535, 10, -3 },
{ -1535, 10, -3 },
{ -1035, 10, -3 },
{ -35, 10, -3 },
{ -2035, 10, -3 },
{ -169, 10, -3 },
{ 697, 10, -3 },
{ -535, 10, -3 },
{ -1535, 10, -3 },
{ 697, 10, -3 },
{ 1563, 10, -3 },
{ -169, 10, -3 },
{ 1563, 10, -3 },
{ -169, 10, -3 },
{ 697, 10, -3 },
{ -15873, 10, -4 },
{ 789, 10, -4 },
{ 3366, 10, -4 },
{ -24291, 10, -4 },
{ 585, 10, -3 },
{ -2655, 10, -3 },
{ 3679, 10, -4 },
{ -7796, 10, -4 },
{ -3811, 10, -4 },
{ 13076, 10, -4 },
{ 9091, 10, -4 },
{ -225, 10, -3 },
{ -1845, 10, -3 },
{ 21, 10, -1 },
{ -7059, 10, -4 },
{ -7059, 10, -4 },
{ 697, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
8,
10,
11,
14,
16,
16,
17,
18,
19,
20
},
aid2 {
9,
8,
10,
11,
14,
15,
15,
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 363, 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 2
},
{
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 '00000371E07B20000400000000000000000000000001600000003060
00000000000058014000001E02100000000C2AC1982430C082C000008802255250008200002107
00088881886688086032C193B1942008609600C8C8071889809E00000020000200000000004000
040000000000000000'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 "(2S)-N-[2-(3-chlorophenyl)ethyl]indoline-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 "(2S)-N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1H-indole-2-c
arboxamide"
},
{
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 "(2S)-N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro
-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 "(2S)-N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1H-indole-2-c
arboxamide"
},
{
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 "(2S)-N-[2-(3-chlorophenyl)ethyl]-2,3-dihydro-1H-indole-2-c
arboxamide"
},
{
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 "(2S)-N-[2-(3-chlorophenyl)ethyl]indoline-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/C17H17ClN2O/c18-14-6-3-4-12(10-14)8-9-19-17(21)16
-11-13-5-1-2-7-15(13)20-16/h1-7,10,16,20H,8-9,11H2,(H,19,21)/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 "VXYYGCSFNNNHEV-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 { 39, 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 "300.1029409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H17ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "300.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(NC2=CC=CC=C21)C(=O)NCCC3=CC(=CC=C3)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1[C@H](NC2=CC=CC=C21)C(=O)NCCC3=CC(=CC=C3)Cl"
},
{
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 { 411, 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 "300.1029409"
}
},
count {
heavy-atom 21,
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
}
}
}