PC-Compounds ::= {
{
id {
id cid 60156651
},
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,
51,
52,
53,
54
},
element {
s,
o,
o,
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,
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,
1,
1,
2,
3,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
31
},
aid2 {
4,
5,
8,
25,
17,
19,
10,
11,
19,
16,
18,
39,
17,
41,
10,
12,
13,
32,
33,
34,
14,
17,
35,
15,
16,
14,
36,
37,
18,
20,
38,
21,
22,
23,
40,
24,
42,
43,
44,
45,
24,
46,
47,
26,
27,
29,
48,
30,
49,
29,
30,
31,
50,
51,
52,
53,
54
},
order {
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 14,
bottom 17,
below 35,
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,
51,
52,
53,
54
},
conformers {
{
x {
{ 55637, 10, -4 },
{ 68994, 10, -4 },
{ 75673, 10, -4 },
{ 46132, 10, -4 },
{ 65143, 10, -4 },
{ 62781, 10, -4 },
{ 46783, 10, -4 },
{ 52531, 10, -4 },
{ 49889, 10, -4 },
{ 59674, 10, -4 },
{ 56103, 10, -4 },
{ 46783, 10, -4 },
{ 43211, 10, -4 },
{ 46318, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 59209, 10, -4 },
{ 3732, 10, -3 },
{ 72566, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 79244, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 58744, 10, -4 },
{ 52066, 10, -4 },
{ 68529, 10, -4 },
{ 64957, 10, -4 },
{ 55172, 10, -4 },
{ 71636, 10, -4 },
{ 68064, 10, -4 },
{ 55566, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 62169, 10, -4 },
{ 37144, 10, -4 },
{ 42177, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 46464, 10, -4 },
{ 2866, 10, -3 },
{ 7463, 10, -3 },
{ 83385, 10, -4 },
{ 83859, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 45999, 10, -4 },
{ 7267, 10, -3 },
{ 51032, 10, -4 },
{ 77702, 10, -4 },
{ 73957, 10, -4 },
{ 6999, 10, -3 },
{ 62171, 10, -4 }
},
y {
{ 19468, 10, -4 },
{ 4582, 10, -4 },
{ -2861, 10, -4 },
{ 22575, 10, -4 },
{ 16361, 10, -4 },
{ -14428, 10, -4 },
{ -51596, 10, -4 },
{ 9963, 10, -4 },
{ -25996, 10, -4 },
{ -23934, 10, -4 },
{ -6985, 10, -4 },
{ -35501, 10, -4 },
{ -18553, 10, -4 },
{ -9048, 10, -4 },
{ -38548, 10, -4 },
{ -43548, 10, -4 },
{ 252, 10, -3 },
{ -48548, 10, -4 },
{ -12366, 10, -4 },
{ -33548, 10, -4 },
{ -53548, 10, -4 },
{ -19809, 10, -4 },
{ -38548, 10, -4 },
{ -48548, 10, -4 },
{ 28973, 10, -4 },
{ 36416, 10, -4 },
{ 31035, 10, -4 },
{ 47984, 10, -4 },
{ 45922, 10, -4 },
{ 40541, 10, -4 },
{ 57489, 10, -4 },
{ -32322, 10, -4 },
{ -3013, 10, -3 },
{ -24807, 10, -4 },
{ -5707, 10, -4 },
{ -19831, 10, -4 },
{ -4433, 10, -4 },
{ -43548, 10, -4 },
{ -57489, 10, -4 },
{ -27348, 10, -4 },
{ 8684, 10, -4 },
{ -59748, 10, -4 },
{ -2395, 10, -3 },
{ -24424, 10, -4 },
{ -15669, 10, -4 },
{ -35448, 10, -4 },
{ -51648, 10, -4 },
{ 35138, 10, -4 },
{ 26421, 10, -4 },
{ 50536, 10, -4 },
{ 41819, 10, -4 },
{ 55563, 10, -4 },
{ 63382, 10, -4 },
{ 59415, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
9,
11,
12,
12,
15,
15,
18,
20,
21,
23,
25,
25,
26,
27,
28,
28
},
aid2 {
16,
18,
32,
17,
15,
16,
18,
20,
21,
23,
24,
24,
26,
27,
29,
30,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 813, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B38004000000000000000000000000001600000003060
8000000000005801F400001E04104000000D28C1DE043EC1F3C99002A80335775470C280303102
2008D9B9B864980860E2C091B1942008609600C8C8071080C00E90000000000200002000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,6S)-1-acetyl-3-(1H-indol-3-yl)-N-(p-tolylsulfonyl)-3,6
-dihydro-2H-pyridine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,6S)-1-acetyl-3-(1H-indol-3-yl)-N-(4-methylphenyl)sulfo
nyl-3,6-dihydro-2H-pyridine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,6S)-1-acetyl-3-(1H-indol-3-yl)-N-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,6S)-1-acetyl-3-(1H-indol-3-yl)-N-(4-methylphenyl)sulfo
nyl-3,6-dihydro-2H-pyridine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,6S)-1-ethanoyl-3-(1H-indol-3-yl)-N-(4-methylphenyl)sul
fonyl-3,6-dihydro-2H-pyridine-6-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R,6S)-1-acetyl-3-(1H-indol-3-yl)-N-tosyl-3,6-dihydro-2H-
pyridine-6-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H23N3O4S/c1-15-7-10-18(11-8-15)31(29,30)25-23(
28)22-12-9-17(14-26(22)16(2)27)20-13-24-21-6-4-3-5-19(20)21/h3-13,17,22,24H,14
H2,1-2H3,(H,25,28)/t17-,22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WEMLBQXERQWONS-JTSKRJEESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.14092740"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H23N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)C2C=CC(CN2C(=O)C)C3=CNC4=CC=C
C=C43"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)S(=O)(=O)NC(=O)[C@@H]2C=C[C@@H](CN2C(=O)C)C3
=CNC4=CC=CC=C43"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 108, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.14092740"
}
},
count {
heavy-atom 31,
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
}
}
}