PC-Compounds ::= {
{
id {
id cid 69737575
},
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
},
element {
s,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24
},
aid2 {
18,
19,
12,
8,
10,
11,
7,
12,
35,
20,
44,
45,
7,
8,
9,
25,
10,
26,
27,
28,
11,
29,
30,
31,
32,
33,
34,
13,
14,
15,
16,
36,
17,
37,
18,
38,
18,
39,
20,
21,
22,
23,
40,
24,
41,
24,
42,
43
},
order {
single,
single,
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
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 4,
top 6,
bottom 10,
below 26,
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
},
conformers {
{
x {
{ 49886, 10, -4 },
{ 61055, 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 },
{ 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 },
{ 13824, 10, -4 },
{ 38813, 10, -4 },
{ 4761, 10, -3 }
},
y {
{ -23924, 10, -4 },
{ 2052, 10, -3 },
{ 37843, 10, -4 },
{ 132, 10, -2 },
{ -4205, 10, -3 },
{ 28184, 10, -4 },
{ 22263, 10, -4 },
{ 47669, 10, -4 },
{ 23095, 10, -4 },
{ 3166, 10, -3 },
{ 32755, 10, -4 },
{ 12329, 10, -4 },
{ 3266, 10, -4 },
{ 2394, 10, -4 },
{ -4926, 10, -4 },
{ -6669, 10, -4 },
{ -13989, 10, -4 },
{ -14861, 10, -4 },
{ -24795, 10, -4 },
{ -33858, 10, -4 },
{ -16604, 10, -4 },
{ -3473, 10, -3 },
{ -17475, 10, -4 },
{ -26538, 10, -4 },
{ 19973, 10, -4 },
{ 17816, 10, -4 },
{ 52992, 10, -4 },
{ 48588, 10, -4 },
{ 1721, 10, -3 },
{ 21318, 10, -4 },
{ 37548, 10, -4 },
{ 29628, 10, -4 },
{ 30977, 10, -4 },
{ 3864, 10, -3 },
{ 8121, 10, -4 },
{ 7473, 10, -4 },
{ -4386, 10, -4 },
{ -7209, 10, -4 },
{ -19068, 10, -4 },
{ -10985, 10, -4 },
{ -40349, 10, -4 },
{ -12396, 10, -4 },
{ -27079, 10, -4 },
{ -47669, 10, -4 },
{ -41509, 10, -4 }
},
style {
annotation {
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
13,
13,
14,
15,
16,
17,
19,
19,
20,
21,
22,
23
},
aid2 {
25,
4,
14,
15,
16,
17,
18,
18,
20,
21,
22,
23,
24,
24
}
}
}
}
}
},
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 { 452, 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 4
},
{
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 '00000371E07B2000400000000000000000000000000162C000003C60
80000000000000014000001E04100000000D28C1D80430C183C00008880225525000820000240A
1008889D0864C8086032A0D591942108609600A8C9871888008E10000000000001002000000000
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-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]hepta
n-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-aminophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-
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-aminophenyl)sulfanyl-N-[(4S)-1-azabicyc
lo[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-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]hepta
n-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-aminophenyl)sulfanyl-N-[(4S)-1-azabicyclo[2.2.1]hepta
n-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-aminophenyl)thio]-N-[(4S)-1-azabicyclo[2.2.1]heptan-
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/C19H21N3OS/c20-16-3-1-2-4-18(16)24-15-7-5-13(6-8-
15)19(23)21-17-12-22-10-9-14(17)11-22/h1-8,14,17H,9-12,20H2,(H,21,23)/t14-,17?
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JUVLYNUBOYGUIR-MBIQTGHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 29, 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 "339.14053348"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H21N3OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN2CC1C(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N"
},
{
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(C2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N"
},
{
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 { 837, 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 "339.14053348"
}
},
count {
heavy-atom 24,
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
}
}
}