PC-Compounds ::= {
{
id {
id cid 60187248
},
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
element {
s,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35
},
aid2 {
2,
5,
13,
16,
55,
23,
8,
10,
14,
20,
23,
29,
30,
9,
12,
36,
11,
14,
11,
37,
38,
15,
16,
39,
40,
17,
18,
19,
21,
20,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
23,
22,
24,
25,
53,
26,
54,
27,
28,
27,
56,
57,
31,
32,
58,
59,
60,
61,
62,
63,
33,
64,
34,
65,
35,
66,
35,
67,
68
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 13,
below -1,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 9,
bottom 12,
below 36,
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,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 886, 10, -2 },
{ 936, 10, -2 },
{ 88762, 10, -4 },
{ 2866, 10, -3 },
{ 786, 10, -2 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 63301, 10, -4 },
{ 7587, 10, -3 },
{ 936, 10, -2 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 85655, 10, -4 },
{ 986, 10, -2 },
{ 10226, 10, -3 },
{ 84939, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 78888, 10, -4 },
{ 78137, 10, -4 },
{ 70253, 10, -4 },
{ 69732, 10, -4 },
{ 75664, 10, -4 },
{ 54641, 10, -4 },
{ 91793, 10, -4 },
{ 85861, 10, -4 },
{ 103969, 10, -4 },
{ 1017, 10, -2 },
{ 9323, 10, -3 },
{ 9916, 10, -3 },
{ 107629, 10, -4 },
{ 10536, 10, -3 },
{ 88039, 10, -4 },
{ 7957, 10, -3 },
{ 81839, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 94828, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ 15, 10, -1 },
{ 634, 10, -3 },
{ -1412, 10, -3 },
{ 2, 10, 0 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 35, 10, -1 },
{ 6953, 10, -4 },
{ 1, 10, 0 },
{ 23047, 10, -4 },
{ 2, 10, 0 },
{ -2553, 10, -4 },
{ 2366, 10, -3 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ -4615, 10, -4 },
{ 3232, 10, -3 },
{ 1866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ 25, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ -25, 10, -1 },
{ -35, 10, -1 },
{ 5991, 10, -4 },
{ 2614, 10, -3 },
{ 28716, 10, -4 },
{ -3426, 10, -4 },
{ -8749, 10, -4 },
{ 312, 10, -2 },
{ -3741, 10, -4 },
{ 1582, 10, -4 },
{ 2922, 10, -3 },
{ 3769, 10, -3 },
{ 3542, 10, -3 },
{ 13291, 10, -4 },
{ 1556, 10, -3 },
{ 2403, 10, -3 },
{ 3403, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -15398, 10, -4 },
{ -231, 10, -2 },
{ -312, 10, -2 },
{ 45369, 10, -4 },
{ 431, 10, -2 },
{ 34631, 10, -4 },
{ 34631, 10, -4 },
{ 431, 10, -2 },
{ 45369, 10, -4 },
{ -381, 10, -2 },
{ -138, 10, -2 },
{ -462, 10, -2 },
{ -219, 10, -2 },
{ -381, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
6,
6,
8,
9,
9,
11,
15,
21,
21,
22,
24,
25,
26,
28,
28,
31,
32,
33,
34
},
aid2 {
5,
14,
20,
12,
11,
14,
15,
20,
22,
24,
25,
26,
27,
27,
31,
32,
33,
34,
35,
35
}
}
}
}
}
},
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 { 748, 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 6
},
{
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 1
},
{
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 7
},
{
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 '00000371F07B30004000000000000000000000000001600000003C60
8000000000005801D000001E04004800000C28E1DE06328093081202A80325725440C280202702
20089821B864D80870F2C0D5B1946108668200C8C98798D9F38E80000200000000000000040000
000000000000000000'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)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dim
ethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]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)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dim
ethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]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)-2-[(R)-tert-butylsulfinyl]-3-(2-
hydroxyethyl)-N,N-dimethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo
[3,4-c]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)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dim
ethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]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)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dim
ethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]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)-2-[(R)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-N,N-dim
ethyl-4-(3-phenylphenyl)-1,3-dihydropyrrolo[3,4-c]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/C28H33N3O3S/c1-28(2,3)35(34)31-18-22-17-23(27(33)
30(4)5)29-26(25(22)24(31)14-15-32)21-13-9-12-20(16-21)19-10-7-6-8-11-19/h6-13,
16-17,24,32H,14-15,18H2,1-5H3/t24-,35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MJMVBBQOVWFUNL-CGDLVVIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.22426310"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "491.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)S(=O)N1CC2=CC(=NC(=C2C1CCO)C3=CC=CC(=C3)C4=CC=CC=C
4)C(=O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4
=CC=CC=C4)C(=O)N(C)C"
},
{
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 { 93, 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 "491.22426310"
}
},
count {
heavy-atom 35,
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
}
}
}