PC-Compounds ::= {
{
id {
id cid 69968370
},
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
},
element {
cl,
o,
n,
n,
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,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17
},
aid2 {
15,
9,
5,
8,
21,
9,
11,
25,
6,
9,
18,
7,
19,
20,
8,
10,
12,
15,
24,
13,
22,
23,
16,
26,
14,
27,
28,
17,
29,
30,
16,
31,
32,
33,
34
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 9,
bottom 6,
below 18,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 76279, 10, -4 },
{ 55443, 10, -4 },
{ 76279, 10, -4 },
{ 61279, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71279, 10, -4 },
{ 3732, 10, -3 },
{ 86279, 10, -4 },
{ 3732, 10, -3 },
{ 91279, 10, -4 },
{ 101279, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 106279, 10, -4 },
{ 64096, 10, -4 },
{ 60817, 10, -4 },
{ 52933, 10, -4 },
{ 57369, 10, -4 },
{ 85202, 10, -4 },
{ 92105, 10, -4 },
{ 3732, 10, -3 },
{ 73179, 10, -4 },
{ 3732, 10, -3 },
{ 92356, 10, -4 },
{ 85453, 10, -4 },
{ 100202, 10, -4 },
{ 107105, 10, -4 },
{ 23291, 10, -4 },
{ 111648, 10, -4 },
{ 109379, 10, -4 },
{ 10091, 10, -3 }
},
y {
{ 398, 10, -3 },
{ -1468, 10, -3 },
{ -14067, 10, -4 },
{ 264, 10, -3 },
{ -602, 10, -3 },
{ 2027, 10, -4 },
{ -102, 10, -3 },
{ -1102, 10, -3 },
{ -602, 10, -3 },
{ 398, 10, -3 },
{ 264, 10, -3 },
{ -1602, 10, -3 },
{ 113, 10, -2 },
{ 113, 10, -2 },
{ -102, 10, -3 },
{ -1102, 10, -3 },
{ 19961, 10, -4 },
{ -11543, 10, -4 },
{ 5119, 10, -4 },
{ 7696, 10, -4 },
{ -19961, 10, -4 },
{ -3466, 10, -4 },
{ 52, 10, -3 },
{ 1018, 10, -3 },
{ 801, 10, -3 },
{ -2222, 10, -3 },
{ 17406, 10, -4 },
{ 13421, 10, -4 },
{ 5195, 10, -4 },
{ 918, 10, -3 },
{ -1412, 10, -3 },
{ 16861, 10, -4 },
{ 2533, 10, -3 },
{ 23061, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
7,
7,
8,
10,
12,
15
},
aid2 {
9,
8,
10,
12,
15,
16,
16
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 272, 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 '00000371E07320000400000000000000000000000001600000003000
00000000000058010000001E02100000000C2AC1982432C082C000008802255250008200002107
00088881886688086032C193B1942008609600C8C8071889809E00004020000200000000804000
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 "(2R)-N-butyl-5-chloro-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 "(2R)-N-butyl-5-chloro-2,3-dihydro-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 "(2R)-N-butyl-5-chloro-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 "(2R)-N-butyl-5-chloro-2,3-dihydro-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 "(2R)-N-butyl-5-chloranyl-2,3-dihydro-1H-indole-2-carboxami
de"
},
{
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 "(2R)-N-butyl-5-chloro-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/C13H17ClN2O/c1-2-3-6-15-13(17)12-8-9-7-10(14)4-5-
11(9)16-12/h4-5,7,12,16H,2-3,6,8H2,1H3,(H,15,17)/t12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HIMCUNBDQORTAI-GFCCVEGCSA-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 "252.1029409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H17ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "252.74"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)C1CC2=C(N1)C=CC(=C2)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)[C@H]1CC2=C(N1)C=CC(=C2)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 "252.1029409"
}
},
count {
heavy-atom 17,
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
}
}
}