PC-Compounds ::= {
{
id {
id cid 69736148
},
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,
10,
10,
10,
11,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
19,
20,
13,
26,
9,
11,
12,
8,
13,
38,
21,
26,
46,
8,
9,
10,
28,
11,
29,
30,
31,
12,
32,
33,
34,
35,
36,
37,
14,
15,
16,
17,
39,
18,
40,
19,
41,
19,
42,
21,
22,
23,
24,
43,
25,
44,
25,
45,
47,
27,
48,
49,
50
},
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 7,
bottom 11,
below 29,
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,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50
},
conformers {
{
x {
{ 49886, 10, -4 },
{ 61055, 10, -4 },
{ 27245, 10, -4 },
{ 97294, 10, -4 },
{ 76752, 10, -4 },
{ 41434, 10, -4 },
{ 94706, 10, -4 },
{ 80979, 10, -4 },
{ 89928, 10, -4 },
{ 108695, 10, -4 },
{ 77558, 10, -4 },
{ 111283, 10, -4 },
{ 66791, 10, -4 },
{ 62564, 10, -4 },
{ 52602, 10, -4 },
{ 683, 10, -2 },
{ 48376, 10, -4 },
{ 64074, 10, -4 },
{ 54112, 10, -4 },
{ 39924, 10, -4 },
{ 35698, 10, -4 },
{ 34188, 10, -4 },
{ 25736, 10, -4 },
{ 24226, 10, -4 },
{ 2, 10, 0 },
{ 37207, 10, -4 },
{ 42943, 10, -4 },
{ 92506, 10, -4 },
{ 85298, 10, -4 },
{ 93106, 10, -4 },
{ 83796, 10, -4 },
{ 106746, 10, -4 },
{ 114635, 10, -4 },
{ 75616, 10, -4 },
{ 71701, 10, -4 },
{ 117223, 10, -4 },
{ 113233, 10, -4 },
{ 80309, 10, -4 },
{ 49046, 10, -4 },
{ 74477, 10, -4 },
{ 422, 10, -2 },
{ 6763, 10, -3 },
{ 36808, 10, -4 },
{ 23116, 10, -4 },
{ 2067, 10, -3 },
{ 4761, 10, -3 },
{ 13824, 10, -4 },
{ 37864, 10, -4 },
{ 46499, 10, -4 },
{ 48022, 10, -4 }
},
y {
{ -18106, 10, -4 },
{ 26338, 10, -4 },
{ -46167, 10, -4 },
{ 43661, 10, -4 },
{ 19018, 10, -4 },
{ -36232, 10, -4 },
{ 34001, 10, -4 },
{ 28081, 10, -4 },
{ 53487, 10, -4 },
{ 28913, 10, -4 },
{ 37478, 10, -4 },
{ 38572, 10, -4 },
{ 18146, 10, -4 },
{ 9083, 10, -4 },
{ 8212, 10, -4 },
{ 892, 10, -4 },
{ -851, 10, -4 },
{ -8171, 10, -4 },
{ -9043, 10, -4 },
{ -18978, 10, -4 },
{ -2804, 10, -3 },
{ -10786, 10, -4 },
{ -28912, 10, -4 },
{ -11658, 10, -4 },
{ -20721, 10, -4 },
{ -45295, 10, -4 },
{ -53487, 10, -4 },
{ 25791, 10, -4 },
{ 23634, 10, -4 },
{ 5881, 10, -3 },
{ 54406, 10, -4 },
{ 23028, 10, -4 },
{ 27135, 10, -4 },
{ 43366, 10, -4 },
{ 35446, 10, -4 },
{ 36795, 10, -4 },
{ 44458, 10, -4 },
{ 13939, 10, -4 },
{ 1329, 10, -3 },
{ 1432, 10, -4 },
{ -1392, 10, -4 },
{ -1325, 10, -3 },
{ -5167, 10, -4 },
{ -34531, 10, -4 },
{ -6579, 10, -4 },
{ -35692, 10, -4 },
{ -21261, 10, -4 },
{ -57043, 10, -4 },
{ -58565, 10, -4 },
{ -4993, 10, -3 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
14,
14,
15,
16,
17,
18,
20,
20,
21,
22,
23,
24
},
aid2 {
28,
5,
15,
16,
17,
18,
19,
19,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 55, 10, 1 }
},
{
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 '00000371E07B3000400000000000000000000000000162C000003C60
80000000000000014000001E04100000000D28C1D80432C183C00008880225525000820000250A
1008889D0864C8086032E0D591942108609600E8C9871888008E10000000000001002000000000
000200000000000000'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-(2-acetamidophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]h
eptan-3-yl]benzamide"
},
{
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-[(2-acetamidophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]hep
tan-3-yl]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-(2-acetamidophenyl)sulfanyl-N-[(4S)-1-azab
icyclo[2.2.1]heptan-3-yl]benzamide"
},
{
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-(2-acetamidophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]h
eptan-3-yl]benzamide"
},
{
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-(2-acetamidophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]h
eptan-3-yl]benzamide"
},
{
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-[(2-acetamidophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]hep
tan-3-yl]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/c1-14(25)22-18-4-2-3-5-20(18)27-17-8-
6-15(7-9-17)21(26)23-19-13-24-11-10-16(19)12-24/h2-9,16,19H,10-13H2,1H3,(H,22,
25)(H,23,26)/t16-,19?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LDBYUARNWFEOPU-UCFFOFKASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 27, 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 "CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CN4CCC3C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=O)NC1=CC=CC=C1SC2=CC=C(C=C2)C(=O)NC3CN4CC[C@H]3C4"
},
{
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 { 867, 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 "381.15109816"
}
},
count {
heavy-atom 27,
atom-chiral 2,
atom-chiral-def 1,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}