PC-Compounds ::= {
{
id {
id cid 69736621
},
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,
21,
22,
22,
23,
24,
24,
25,
26,
27,
27,
27
},
aid2 {
19,
20,
13,
26,
9,
11,
12,
8,
13,
38,
23,
26,
47,
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,
43,
24,
44,
25,
25,
45,
46,
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 {
{ 64074, 10, -4 },
{ 75243, 10, -4 },
{ 2, 10, 0 },
{ 111482, 10, -4 },
{ 90941, 10, -4 },
{ 35698, 10, -4 },
{ 108894, 10, -4 },
{ 95167, 10, -4 },
{ 104116, 10, -4 },
{ 122883, 10, -4 },
{ 91747, 10, -4 },
{ 125471, 10, -4 },
{ 80979, 10, -4 },
{ 76752, 10, -4 },
{ 66791, 10, -4 },
{ 82488, 10, -4 },
{ 62564, 10, -4 },
{ 78262, 10, -4 },
{ 683, 10, -2 },
{ 54112, 10, -4 },
{ 49886, 10, -4 },
{ 48376, 10, -4 },
{ 39924, 10, -4 },
{ 38414, 10, -4 },
{ 34188, 10, -4 },
{ 25736, 10, -4 },
{ 2151, 10, -3 },
{ 106694, 10, -4 },
{ 99486, 10, -4 },
{ 107294, 10, -4 },
{ 97985, 10, -4 },
{ 120934, 10, -4 },
{ 128823, 10, -4 },
{ 89804, 10, -4 },
{ 85889, 10, -4 },
{ 131411, 10, -4 },
{ 127421, 10, -4 },
{ 94497, 10, -4 },
{ 63234, 10, -4 },
{ 88665, 10, -4 },
{ 56388, 10, -4 },
{ 81818, 10, -4 },
{ 53442, 10, -4 },
{ 50996, 10, -4 },
{ 34858, 10, -4 },
{ 28012, 10, -4 },
{ 39254, 10, -4 },
{ 1589, 10, -3 },
{ 18889, 10, -4 },
{ 27129, 10, -4 }
},
y {
{ -20894, 10, -4 },
{ 2355, 10, -3 },
{ -33444, 10, -4 },
{ 40872, 10, -4 },
{ 16229, 10, -4 },
{ -40764, 10, -4 },
{ 31213, 10, -4 },
{ 25293, 10, -4 },
{ 50698, 10, -4 },
{ 26125, 10, -4 },
{ 3469, 10, -3 },
{ 35784, 10, -4 },
{ 15358, 10, -4 },
{ 6295, 10, -4 },
{ 5423, 10, -4 },
{ -1897, 10, -4 },
{ -364, 10, -3 },
{ -1096, 10, -3 },
{ -11831, 10, -4 },
{ -21766, 10, -4 },
{ -30829, 10, -4 },
{ -13574, 10, -4 },
{ -317, 10, -2 },
{ -14446, 10, -4 },
{ -23509, 10, -4 },
{ -41635, 10, -4 },
{ -50698, 10, -4 },
{ 23002, 10, -4 },
{ 20845, 10, -4 },
{ 56022, 10, -4 },
{ 51618, 10, -4 },
{ 20239, 10, -4 },
{ 24347, 10, -4 },
{ 40577, 10, -4 },
{ 32658, 10, -4 },
{ 34006, 10, -4 },
{ 4167, 10, -3 },
{ 11151, 10, -4 },
{ 10502, 10, -4 },
{ -1356, 10, -4 },
{ -418, 10, -3 },
{ -16038, 10, -4 },
{ -35908, 10, -4 },
{ -7955, 10, -4 },
{ -9367, 10, -4 },
{ -24049, 10, -4 },
{ -45842, 10, -4 },
{ -48078, 10, -4 },
{ -56317, 10, -4 },
{ -53318, 10, -4 }
},
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
100888990864C8086032E0D59194210C609600E8C9871888008E10000000200000002000000040
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-(3-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-[(3-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-(3-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-(3-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-(3-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-[(3-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)22-17-3-2-4-19(11-17)27-18-7
-5-15(6-8-18)21(26)23-20-13-24-10-9-16(20)12-24/h2-8,11,16,20H,9-10,12-13H2,1H
3,(H,22,25)(H,23,26)/t16-,20?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VUEXDSIQQQLFFI-DJZRFWRSSA-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=C1)SC2=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=C1)SC2=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
}
}
}