PC-Compounds ::= {
{
id {
id cid 69737887
},
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 {
s,
o,
o,
n,
n,
n,
c,
c,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26
},
aid2 {
20,
21,
14,
27,
8,
12,
13,
11,
14,
40,
27,
49,
50,
8,
9,
10,
28,
29,
30,
11,
31,
32,
12,
33,
34,
13,
35,
36,
37,
38,
39,
15,
16,
17,
18,
41,
19,
42,
20,
43,
20,
44,
22,
23,
25,
45,
26,
46,
25,
26,
27,
47,
48
},
order {
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 5,
top 13,
bottom 9,
below 35,
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,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 64788, 10, -4 },
{ 104112, 10, -4 },
{ 35883, 10, -4 },
{ 142522, 10, -4 },
{ 110036, 10, -4 },
{ 2475, 10, -3 },
{ 139934, 10, -4 },
{ 135156, 10, -4 },
{ 127724, 10, -4 },
{ 153923, 10, -4 },
{ 119433, 10, -4 },
{ 156511, 10, -4 },
{ 12219, 10, -3 },
{ 102376, 10, -4 },
{ 92979, 10, -4 },
{ 85318, 10, -4 },
{ 91242, 10, -4 },
{ 75922, 10, -4 },
{ 81846, 10, -4 },
{ 74185, 10, -4 },
{ 57128, 10, -4 },
{ 58864, 10, -4 },
{ 47731, 10, -4 },
{ 41807, 10, -4 },
{ 51204, 10, -4 },
{ 4007, 10, -3 },
{ 34146, 10, -4 },
{ 137734, 10, -4 },
{ 138334, 10, -4 },
{ 129024, 10, -4 },
{ 123665, 10, -4 },
{ 13189, 10, -3 },
{ 151974, 10, -4 },
{ 159863, 10, -4 },
{ 114899, 10, -4 },
{ 162451, 10, -4 },
{ 158461, 10, -4 },
{ 122139, 10, -4 },
{ 116047, 10, -4 },
{ 10896, 10, -3 },
{ 86395, 10, -4 },
{ 95992, 10, -4 },
{ 71172, 10, -4 },
{ 80769, 10, -4 },
{ 6469, 10, -3 },
{ 46654, 10, -4 },
{ 5228, 10, -3 },
{ 34244, 10, -4 },
{ 2, 10, 0 },
{ 23673, 10, -4 }
},
y {
{ -16276, 10, -4 },
{ 7253, 10, -4 },
{ 19284, 10, -4 },
{ 7121, 10, -4 },
{ -9023, 10, -4 },
{ 6015, 10, -4 },
{ -2538, 10, -4 },
{ 16947, 10, -4 },
{ -11195, 10, -4 },
{ -7626, 10, -4 },
{ -5603, 10, -4 },
{ 2033, 10, -4 },
{ 401, 10, -3 },
{ -2595, 10, -4 },
{ -6015, 10, -4 },
{ 413, 10, -4 },
{ -15863, 10, -4 },
{ -3008, 10, -4 },
{ -19284, 10, -4 },
{ -12856, 10, -4 },
{ -9848, 10, -4 },
{ 0, 10, 0 },
{ -13268, 10, -4 },
{ 3008, 10, -4 },
{ 6428, 10, -4 },
{ -684, 10, -3 },
{ 9436, 10, -4 },
{ -10748, 10, -4 },
{ 22271, 10, -4 },
{ 17867, 10, -4 },
{ -15882, 10, -4 },
{ -15786, 10, -4 },
{ -13512, 10, -4 },
{ -9404, 10, -4 },
{ -1374, 10, -4 },
{ 255, 10, -4 },
{ 7919, 10, -4 },
{ 1021, 10, -3 },
{ 4848, 10, -4 },
{ -15129, 10, -4 },
{ 6518, 10, -4 },
{ -19849, 10, -4 },
{ 978, 10, -4 },
{ -25389, 10, -4 },
{ 2121, 10, -4 },
{ -19374, 10, -4 },
{ 12534, 10, -4 },
{ -8961, 10, -4 },
{ 10001, 10, -4 },
{ -9, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
11,
15,
15,
16,
17,
18,
19,
21,
21,
22,
23,
24,
24
},
aid2 {
28,
5,
16,
17,
18,
19,
20,
20,
22,
23,
25,
26,
25,
26
}
}
}
}
}
},
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 { 542, 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 4
},
{
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 2
},
{
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 5
},
{
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 '00000371E07B30004000000000000000000000000001600000003C60
80000580000000014000001E04100000000D28C1D804300183C000088802215210008200002408
100888990804C8086032A09511942108609600A889871888008E10000000000000002000000000
000000000000000000'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 "4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phe
nyl]sulfanylbenzamide"
},
{
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 "4-[[4-[[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]amino]-oxom
ethyl]phenyl]thio]benzamide"
},
{
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 "4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl
]carbamoyl]phenyl]sulfanylbenzamide"
},
{
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 "4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phe
nyl]sulfanylbenzamide"
},
{
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 "4-[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]phe
nyl]sulfanylbenzamide"
},
{
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 "4-[[4-[[(3R,5R)-1-azabicyclo[3.2.1]octan-3-yl]carbamoyl]ph
enyl]thio]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H23N3O2S/c22-20(25)15-1-5-18(6-2-15)27-19-7-3-
16(4-8-19)21(26)23-17-11-14-9-10-24(12-14)13-17/h1-8,14,17H,9-13H2,(H2,22,25)(
H,23,26)/t14-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AOXLGEPJZKFSOT-RHSMWYFYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "381.15109816"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H23N3O2S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "381.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC1CC(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)C(=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2C[C@H]1C[C@H](C2)NC(=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)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 "2021.10.14"
},
value fval { 101, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "381.15109816"
}
},
count {
heavy-atom 27,
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
}
}
}