PC-Compounds ::= {
{
id {
id cid 71785
},
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
element {
o,
n,
n,
n,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
13,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23
},
aid2 {
14,
5,
6,
12,
7,
14,
38,
14,
15,
17,
8,
10,
24,
9,
11,
25,
8,
9,
26,
27,
28,
29,
30,
11,
31,
32,
33,
34,
35,
36,
37,
15,
16,
18,
19,
39,
40,
17,
20,
21,
41,
42,
43,
44,
45,
46,
22,
47,
23,
48,
23,
49,
50
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 5,
above 2,
top 10,
bottom 8,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 2,
top 9,
bottom 11,
below 25,
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,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 43211, 10, -4 },
{ 54737, 10, -4 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 67014, 10, -4 },
{ 73019, 10, -4 },
{ 62781, 10, -4 },
{ 56917, 10, -4 },
{ 72297, 10, -4 },
{ 7965, 10, -3 },
{ 85655, 10, -4 },
{ 44836, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54883, 10, -4 },
{ 43709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 61911, 10, -4 },
{ 78122, 10, -4 },
{ 56656, 10, -4 },
{ 52467, 10, -4 },
{ 52007, 10, -4 },
{ 78481, 10, -4 },
{ 73481, 10, -4 },
{ 76221, 10, -4 },
{ 84714, 10, -4 },
{ 90718, 10, -4 },
{ 89083, 10, -4 },
{ 43963, 10, -4 },
{ 38698, 10, -4 },
{ 4571, 10, -3 },
{ 63815, 10, -4 },
{ 57227, 10, -4 },
{ 57227, 10, -4 },
{ 58519, 10, -4 },
{ 59905, 10, -4 },
{ 51248, 10, -4 },
{ 49609, 10, -4 },
{ 41803, 10, -4 },
{ 37809, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -2272, 10, -4 },
{ -32683, 10, -4 },
{ 3109, 10, -4 },
{ 14676, 10, -4 },
{ -32417, 10, -4 },
{ -2442, 10, -3 },
{ -6397, 10, -4 },
{ -14497, 10, -4 },
{ -947, 10, -3 },
{ -40286, 10, -4 },
{ -3229, 10, -3 },
{ -34092, 10, -4 },
{ 30771, 10, -4 },
{ 5171, 10, -4 },
{ 22723, 10, -4 },
{ 27723, 10, -4 },
{ 17723, 10, -4 },
{ 36634, 10, -4 },
{ 40286, 10, -4 },
{ 32723, 10, -4 },
{ 12723, 10, -4 },
{ 27723, 10, -4 },
{ 17723, 10, -4 },
{ -39214, 10, -4 },
{ -17623, 10, -4 },
{ -5437, 10, -4 },
{ -1018, 10, -3 },
{ -18283, 10, -4 },
{ -9916, 10, -4 },
{ -3384, 10, -4 },
{ -45452, 10, -4 },
{ -43864, 10, -4 },
{ -35867, 10, -4 },
{ -27124, 10, -4 },
{ -27954, 10, -4 },
{ -34966, 10, -4 },
{ -4023, 10, -3 },
{ 7723, 10, -4 },
{ 18576, 10, -4 },
{ 26871, 10, -4 },
{ 31612, 10, -4 },
{ 4027, 10, -3 },
{ 41657, 10, -4 },
{ 42192, 10, -4 },
{ 46186, 10, -4 },
{ 38381, 10, -4 },
{ 38923, 10, -4 },
{ 6523, 10, -4 },
{ 30823, 10, -4 },
{ 14623, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
16,
16,
17,
20,
21,
22
},
aid2 {
24,
25,
17,
20,
21,
22,
23,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 463, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B2000000000000000000000000000000162C000003C40
00000600000058010000001E00100000000E28C1180433C083C000008802244250008200002102
00088880086488882022C0D191842008689602C8C8271080C00F80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-
3-yl]indoline-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-
3-yl]-2H-indole-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3,3-dimethyl-N-[(1S,5R)-8-methyl-8-az
abicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-
3-yl]-2H-indole-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-
3-yl]-2H-indole-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-
3-yl]indoline-1-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23
)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13?,14-,
15+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ILXWRFDRNAKTDD-GOOCMWNKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 32, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.215412493"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H27N3O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CN(C2=CC=CC=C21)C(=O)NC3CC4CCC(C3)N4C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CN(C2=CC=CC=C21)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 356, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "313.215412493"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}