PC-Compounds ::= {
{
id {
id cid 44405122
},
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
},
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
14,
14,
15,
15,
16,
17
},
aid2 {
16,
13,
5,
12,
27,
13,
31,
32,
6,
7,
18,
8,
11,
19,
9,
13,
20,
10,
21,
22,
10,
23,
24,
25,
26,
12,
14,
15,
16,
28,
17,
29,
17,
30
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 7,
below 18,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 11,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 13,
below 20,
parity any,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 63165, 10, -4 },
{ 48717, 10, -4 },
{ 79698, 10, -4 },
{ 56808, 10, -4 },
{ 53717, 10, -4 },
{ 66962, 10, -4 },
{ 60567, 10, -4 },
{ 73991, 10, -4 },
{ 70772, 10, -4 },
{ 43717, 10, -4 },
{ 40627, 10, -4 },
{ 69942, 10, -4 },
{ 36868, 10, -4 },
{ 30473, 10, -4 },
{ 26663, 10, -4 },
{ 23444, 10, -4 },
{ 5805, 10, -3 },
{ 51152, 10, -4 },
{ 73014, 10, -4 },
{ 55267, 10, -4 },
{ 6283, 10, -3 },
{ 79473, 10, -4 },
{ 77783, 10, -4 },
{ 70957, 10, -4 },
{ 7691, 10, -3 },
{ 48717, 10, -4 },
{ 38852, 10, -4 },
{ 28626, 10, -4 },
{ 17384, 10, -4 },
{ 81546, 10, -4 },
{ 839, 10, -2 }
},
y {
{ -21353, 10, -4 },
{ 20596, 10, -4 },
{ 7253, 10, -4 },
{ 15435, 10, -4 },
{ 1375, 10, -4 },
{ -8136, 10, -4 },
{ 3697, 10, -4 },
{ -15983, 10, -4 },
{ -399, 10, -3 },
{ -13896, 10, -4 },
{ -8136, 10, -4 },
{ 1375, 10, -4 },
{ 13243, 10, -4 },
{ -15983, 10, -4 },
{ 3697, 10, -4 },
{ -13896, 10, -4 },
{ -399, 10, -3 },
{ 7449, 10, -4 },
{ -1378, 10, -3 },
{ 5045, 10, -4 },
{ -19201, 10, -4 },
{ -21755, 10, -4 },
{ -6886, 10, -4 },
{ 916, 10, -4 },
{ -20093, 10, -4 },
{ -14775, 10, -4 },
{ 13453, 10, -4 },
{ -21857, 10, -4 },
{ 9616, 10, -4 },
{ -2677, 10, -4 },
{ 21353, 10, -4 },
{ 10876, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
11,
11,
12,
14,
15,
16
},
aid2 {
3,
8,
13,
12,
14,
15,
16,
17,
17
}
}
}
}
}
},
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 { 323, 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 1
},
{
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 '00000371C07320000400000000000000000000000001600000003060
00000000000058010000001E02100000000D2AC1982430C082C000008802255250008200002107
0008888108668808203AC1D391842008609000C8C8071888C08E80004020000200000000844000
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 "6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-1-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 "6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-1-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 "6-chloro-2,3,4,4a,9,9a-hexahydro-1H-c
arbazole-1-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 "6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-1-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 "6-chloranyl-2,3,4,4a,9,9a-hexahydro-1H-carbazole-1-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 "6-chloro-2,3,4,4a,9,9a-hexahydro-1H-carbazole-1-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/C13H15ClN2O/c14-7-4-5-11-10(6-7)8-2-1-3-9(13(15)1
7)12(8)16-11/h4-6,8-9,12,16H,1-3H2,(H2,15,17)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "NYORQUCSPQVLTE-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "250.0872908"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H15ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "250.72"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CC2C(C(C1)C(=O)N)NC3=C2C=C(C=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 "C1CC2C(C(C1)C(=O)N)NC3=C2C=C(C=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 { 551, 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 "250.0872908"
}
},
count {
heavy-atom 17,
atom-chiral 3,
atom-chiral-def 0,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}