PC-Compounds ::= {
{
id {
id cid 16121717
},
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
15,
15,
16,
16,
17,
18
},
aid2 {
17,
14,
5,
13,
30,
14,
34,
35,
6,
7,
19,
8,
10,
20,
9,
14,
21,
11,
22,
23,
12,
24,
25,
13,
15,
12,
26,
27,
28,
29,
16,
17,
31,
18,
32,
18,
33
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 3,
top 6,
bottom 7,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 10,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 14,
below 21,
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,
33,
34,
35
},
conformers {
{
x {
{ 58417, 10, -4 },
{ 51622, 10, -4 },
{ 51998, 10, -4 },
{ 36706, 10, -4 },
{ 41998, 10, -4 },
{ 38908, 10, -4 },
{ 3654, 10, -3 },
{ 29703, 10, -4 },
{ 26768, 10, -4 },
{ 46998, 10, -4 },
{ 21304, 10, -4 },
{ 2, 10, 0 },
{ 55088, 10, -4 },
{ 41623, 10, -4 },
{ 47927, 10, -4 },
{ 64668, 10, -4 },
{ 5741, 10, -3 },
{ 65837, 10, -4 },
{ 44918, 10, -4 },
{ 38055, 10, -4 },
{ 337, 10, -2 },
{ 25396, 10, -4 },
{ 33088, 10, -4 },
{ 28666, 10, -4 },
{ 21439, 10, -4 },
{ 1513, 10, -3 },
{ 19369, 10, -4 },
{ 16582, 10, -4 },
{ 14194, 10, -4 },
{ 55643, 10, -4 },
{ 4287, 10, -3 },
{ 69642, 10, -4 },
{ 71511, 10, -4 },
{ 39857, 10, -4 },
{ 30506, 10, -4 }
},
y {
{ -35415, 10, -4 },
{ 21272, 10, -4 },
{ 4607, 10, -4 },
{ 30076, 10, -4 },
{ 4607, 10, -4 },
{ -4903, 10, -4 },
{ 12756, 10, -4 },
{ -8288, 10, -4 },
{ 13596, 10, -4 },
{ -10781, 10, -4 },
{ -3223, 10, -4 },
{ 6498, 10, -4 },
{ -4903, 10, -4 },
{ 21368, 10, -4 },
{ -21156, 10, -4 },
{ -8993, 10, -4 },
{ -25466, 10, -4 },
{ -19344, 10, -4 },
{ 10077, 10, -4 },
{ -11044, 10, -4 },
{ 18267, 10, -4 },
{ -12748, 10, -4 },
{ -13482, 10, -4 },
{ 19498, 10, -4 },
{ 16764, 10, -4 },
{ -2654, 10, -4 },
{ -9114, 10, -4 },
{ 1167, 10, -3 },
{ 4322, 10, -4 },
{ 9623, 10, -4 },
{ -24742, 10, -4 },
{ -5291, 10, -4 },
{ -21843, 10, -4 },
{ 35415, 10, -4 },
{ 30135, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
10,
10,
13,
15,
16,
17
},
aid2 {
3,
8,
14,
13,
15,
16,
17,
18,
18
}
}
}
}
}
},
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 { 336, 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 '00000371E07320000400000000000000000000000001600000003000
00000600000058B10000001E02100000000D2AC1982430C082C000008802255250008200002107
0008888108668808203AC1D391842008609000C8C8071888C08E80004020000200000000804000
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 "2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-
6-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 "2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-
6-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 "2-chloro-5,5a,6,7,8,9,10,10a-octahydrocycloh
epta[b]indole-6-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 "2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indole-
6-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 "2-chloranyl-5,5a,6,7,8,9,10,10a-octahydrocyclohepta[b]indo
le-6-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 "2-chloro-5,5a,6,7,8,9,10,10a-octahydrocyclohept[b]indole-6
-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/C14H17ClN2O/c15-8-5-6-12-11(7-8)9-3-1-2-4-10(14(1
6)18)13(9)17-12/h5-7,9-10,13,17H,1-4H2,(H2,16,18)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SDJMUXXHALBPOA-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 { 29, 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 "264.1029409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C14H17ClN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "264.75"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C2C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(C2C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N"
},
{
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 "264.1029409"
}
},
count {
heavy-atom 18,
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
}
}
}