PC-Compounds ::= {
{
id {
id cid 54649342
},
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,
69,
70,
71,
72,
73
},
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
27,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36
},
aid2 {
2,
6,
14,
17,
62,
28,
35,
36,
9,
11,
15,
22,
28,
34,
66,
10,
13,
37,
12,
15,
12,
38,
39,
16,
17,
40,
41,
18,
19,
20,
21,
22,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
23,
26,
28,
24,
54,
25,
32,
27,
31,
33,
55,
29,
56,
57,
30,
58,
59,
31,
60,
61,
63,
33,
64,
65,
35,
67,
68,
69,
70,
71,
72,
73
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 14,
bottom 6,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 13,
bottom 10,
below 37,
parity counterclockwise,
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,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 886, 10, -2 },
{ 936, 10, -2 },
{ 88762, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 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 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 36275, 10, -4 },
{ 3732, 10, -3 },
{ 26494, 10, -4 },
{ 21494, 10, -4 },
{ 28185, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 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 },
{ 36923, 10, -4 },
{ 42475, 10, -4 },
{ 2083, 10, -3 },
{ 2841, 10, -3 },
{ 17345, 10, -4 },
{ 16478, 10, -4 },
{ 94828, 10, -4 },
{ 26896, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 }
},
y {
{ 1012, 10, -4 },
{ -7648, 10, -4 },
{ -28108, 10, -4 },
{ 6012, 10, -4 },
{ 41012, 10, -4 },
{ 1012, 10, -4 },
{ -3988, 10, -4 },
{ 21012, 10, -4 },
{ -7035, 10, -4 },
{ -3988, 10, -4 },
{ 9059, 10, -4 },
{ 6012, 10, -4 },
{ -1654, 10, -3 },
{ 9672, 10, -4 },
{ -8988, 10, -4 },
{ 11012, 10, -4 },
{ -18602, 10, -4 },
{ 18333, 10, -4 },
{ 4672, 10, -4 },
{ 14672, 10, -4 },
{ -18988, 10, -4 },
{ 6012, 10, -4 },
{ -23988, 10, -4 },
{ -33988, 10, -4 },
{ -38988, 10, -4 },
{ -23988, 10, -4 },
{ -48933, 10, -4 },
{ 11012, 10, -4 },
{ -51012, 10, -4 },
{ -42352, 10, -4 },
{ -3492, 10, -3 },
{ -38988, 10, -4 },
{ -33988, 10, -4 },
{ 26012, 10, -4 },
{ 36012, 10, -4 },
{ 51012, 10, -4 },
{ -7997, 10, -4 },
{ 12152, 10, -4 },
{ 14729, 10, -4 },
{ -17414, 10, -4 },
{ -22737, 10, -4 },
{ 17212, 10, -4 },
{ -17729, 10, -4 },
{ -12406, 10, -4 },
{ 15233, 10, -4 },
{ 23702, 10, -4 },
{ 21433, 10, -4 },
{ -697, 10, -4 },
{ 1572, 10, -4 },
{ 10042, 10, -4 },
{ 20042, 10, -4 },
{ 17772, 10, -4 },
{ 9303, 10, -4 },
{ -20888, 10, -4 },
{ -20888, 10, -4 },
{ -55099, 10, -4 },
{ -48933, 10, -4 },
{ -53534, 10, -4 },
{ -56909, 10, -4 },
{ -37744, 10, -4 },
{ -45996, 10, -4 },
{ -29386, 10, -4 },
{ -28856, 10, -4 },
{ -45188, 10, -4 },
{ -37088, 10, -4 },
{ 24112, 10, -4 },
{ 27089, 10, -4 },
{ 20186, 10, -4 },
{ 34936, 10, -4 },
{ 41838, 10, -4 },
{ 51012, 10, -4 },
{ 57212, 10, -4 },
{ 51012, 10, -4 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
7,
7,
9,
10,
10,
12,
16,
21,
21,
23,
24,
26,
32
},
aid2 {
6,
15,
22,
13,
12,
15,
16,
22,
23,
26,
24,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 7
},
{
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 10
},
{
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 '00000371F07B38004000000000000000000000000001620000003C40
0000000000005801C000001E04104800000C28E1DE06328092C81602A80325725440C280202702
200898A1B864D80A70F2C0D5B1956108669600D8C98798D9F38E80000200000000000000040000
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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phen
yl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-
(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-1,3-dih
ydropyrrolo[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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-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 "(3S)-2-[(S)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)phe
nyl]-3-(2-hydroxyethyl)-N-(2-methoxyethyl)-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/C28H37N3O4S/c1-28(2,3)36(34)31-18-22-17-23(27(33)
29-13-15-35-4)30-26(25(22)24(31)12-14-32)21-11-7-10-20(16-21)19-8-5-6-9-19/h7-
8,10-11,16-17,24,32H,5-6,9,12-15,18H2,1-4H3,(H,29,33)/t24-,36-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RKRNHXQJFJMDQI-TVYQXRCNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "511.25047784"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H37N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "511.7"
},
{
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=CCCC4)C
(=O)NCCOC"
},
{
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
=CCCC4)C(=O)NCCOC"
},
{
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 { 111, 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 "511.25047784"
}
},
count {
heavy-atom 36,
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
}
}
}