PC-Compounds ::= {
{
id {
id cid 61148106
},
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
},
element {
cl,
o,
n,
n,
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
}
},
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,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19
},
aid2 {
20,
9,
5,
8,
24,
9,
14,
27,
6,
9,
21,
7,
22,
23,
8,
10,
11,
12,
25,
13,
26,
13,
28,
29,
15,
16,
17,
18,
19,
30,
20,
31,
32,
33,
34,
20,
35
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 9,
below 21,
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
},
conformers {
{
x {
{ 107619, 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 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 77619, 10, -4 },
{ 82619, 10, -4 },
{ 82619, 10, -4 },
{ 92619, 10, -4 },
{ 77619, 10, -4 },
{ 92619, 10, -4 },
{ 97619, 10, -4 },
{ 55436, 10, -4 },
{ 52156, 10, -4 },
{ 44272, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 64519, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 79519, 10, -4 },
{ 95719, 10, -4 },
{ 72249, 10, -4 },
{ 74519, 10, -4 },
{ 82988, 10, -4 },
{ 95719, 10, -4 }
},
y {
{ 697, 10, -3 },
{ -1035, 10, -3 },
{ -9737, 10, -4 },
{ 697, 10, -3 },
{ -169, 10, -3 },
{ 6357, 10, -4 },
{ 331, 10, -3 },
{ -669, 10, -3 },
{ -169, 10, -3 },
{ 831, 10, -3 },
{ -1169, 10, -3 },
{ 331, 10, -3 },
{ -669, 10, -3 },
{ 697, 10, -3 },
{ -169, 10, -3 },
{ 1563, 10, -3 },
{ -169, 10, -3 },
{ -1035, 10, -3 },
{ 1563, 10, -3 },
{ 697, 10, -3 },
{ -7213, 10, -4 },
{ 945, 10, -3 },
{ 12026, 10, -4 },
{ -1563, 10, -3 },
{ 1451, 10, -3 },
{ -1789, 10, -3 },
{ 1234, 10, -3 },
{ 641, 10, -3 },
{ -979, 10, -3 },
{ 21, 10, -1 },
{ -7059, 10, -4 },
{ -725, 10, -3 },
{ -1572, 10, -3 },
{ -1345, 10, -3 },
{ 21, 10, -1 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
8,
10,
11,
12,
14,
14,
15,
16,
17,
19
},
aid2 {
9,
8,
10,
11,
12,
13,
13,
15,
16,
17,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 362, 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 2
},
{
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 '00000371C07B20000400000000000000000000000001600000003060
00000000000058014000001E02100000000C2AC1982432C082C000008802255250008200002107
00088881886688086032C193B1942008609400C8C8071889809E00004020000200000000804000
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-(4-chloro-2-methyl-phenyl)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-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-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-(4-chloranyl-2-methyl-phenyl)-2,3-dihydro-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 "(2S)-N-(4-chloro-2-methyl-phenyl)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/C16H15ClN2O/c1-10-8-12(17)6-7-13(10)19-16(20)15-9
-11-4-2-3-5-14(11)18-15/h2-8,15,18H,9H2,1H3,(H,19,20)/t15-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TVMRKKKYGROQGH-HNNXBMFYSA-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 "286.0872908"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H15ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "286.75"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)Cl)NC(=O)C2CC3=CC=CC=C3N2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC(=C1)Cl)NC(=O)[C@@H]2CC3=CC=CC=C3N2"
},
{
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 "286.0872908"
}
},
count {
heavy-atom 20,
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
}
}
}