PC-Compounds ::= {
{
id {
id cid 54649370
},
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
element {
s,
o,
o,
o,
o,
o,
n,
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,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
42,
42,
42,
43,
43,
43
},
aid2 {
2,
7,
16,
19,
67,
31,
32,
25,
41,
11,
13,
17,
20,
25,
28,
29,
41,
42,
43,
12,
15,
44,
14,
17,
14,
45,
46,
18,
19,
47,
48,
21,
22,
23,
24,
20,
49,
50,
51,
25,
52,
53,
54,
55,
56,
57,
58,
59,
60,
26,
27,
30,
61,
33,
62,
31,
63,
64,
32,
65,
66,
34,
35,
68,
69,
70,
71,
34,
72,
73,
36,
37,
38,
74,
39,
75,
40,
41,
40,
76,
77,
78,
79,
80,
81,
82,
83
},
order {
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
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,
single,
single,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 16,
bottom 7,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 7,
top 15,
bottom 12,
below 44,
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,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83
},
conformers {
{
x {
{ 11458, 10, -3 },
{ 11958, 10, -3 },
{ 114743, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 10458, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 98744, 10, -4 },
{ 89282, 10, -4 },
{ 98744, 10, -4 },
{ 89282, 10, -4 },
{ 101851, 10, -4 },
{ 11958, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 111636, 10, -4 },
{ 71962, 10, -4 },
{ 12458, 10, -3 },
{ 128241, 10, -4 },
{ 11092, 10, -3 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 104869, 10, -4 },
{ 104118, 10, -4 },
{ 96234, 10, -4 },
{ 95713, 10, -4 },
{ 101645, 10, -4 },
{ 80622, 10, -4 },
{ 117774, 10, -4 },
{ 111842, 10, -4 },
{ 12995, 10, -3 },
{ 12768, 10, -3 },
{ 119211, 10, -4 },
{ 125141, 10, -4 },
{ 13361, 10, -3 },
{ 131341, 10, -4 },
{ 11402, 10, -3 },
{ 105551, 10, -4 },
{ 10782, 10, -3 },
{ 66592, 10, -4 },
{ 94651, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 120809, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 75, 10, -2 },
{ -116, 10, -3 },
{ -2162, 10, -3 },
{ 475, 10, -2 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -547, 10, -4 },
{ 25, 10, -2 },
{ 15547, 10, -4 },
{ 125, 10, -2 },
{ -10052, 10, -4 },
{ 1616, 10, -3 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -12115, 10, -4 },
{ 125, 10, -2 },
{ 2482, 10, -3 },
{ 1116, 10, -3 },
{ 2116, 10, -3 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ -275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -1509, 10, -4 },
{ 1864, 10, -3 },
{ 21216, 10, -4 },
{ -10926, 10, -4 },
{ -16249, 10, -4 },
{ 237, 10, -2 },
{ -11241, 10, -4 },
{ -5918, 10, -4 },
{ 2172, 10, -3 },
{ 3019, 10, -3 },
{ 2792, 10, -3 },
{ 5791, 10, -4 },
{ 806, 10, -3 },
{ 1653, 10, -3 },
{ 2653, 10, -3 },
{ 2426, 10, -3 },
{ 15791, 10, -4 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ -22898, 10, -4 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ 48326, 10, -4 },
{ 41423, 10, -4 },
{ -306, 10, -2 },
{ -387, 10, -2 },
{ -213, 10, -2 },
{ -456, 10, -2 },
{ -537, 10, -2 },
{ -456, 10, -2 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
8,
8,
11,
12,
12,
14,
18,
24,
24,
26,
27,
30,
33,
35,
35,
36,
37,
38,
39
},
aid2 {
7,
17,
20,
15,
14,
17,
18,
20,
26,
27,
30,
33,
34,
34,
36,
37,
38,
39,
40,
40
}
}
}
}
}
},
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 { 998, 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 8
},
{
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 8
},
{
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 '00000371F07FB8004000000000000000000000000001600000003C78
8100000000005801D000001E04004800000C28E1DE06328093081602A80325725440C280202702
20089821B864D80A70F2C0D5B1976108668600D8C98798D9F38E80000200000000000000040000
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 "3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6
-(morpholine-4-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dim
ethyl-benzamide"
},
{
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 "3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6
-[4-morpholinyl(oxo)methyl]-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-
dimethylbenzamide"
},
{
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 "3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]
-3-(2-hydroxyethyl)-6-(morpholine-4-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin
-4-yl]phenyl]-N,N-dimethylbenzamide"
},
{
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 "3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6
-(morpholine-4-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dim
ethylbenzamide"
},
{
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 "3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6
-morpholin-4-ylcarbonyl-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dime
thyl-benzamide"
},
{
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 "3-[3-[(3S)-2-[(S)-tert-butylsulfinyl]-3-(2-hydroxyethyl)-6
-(morpholine-4-carbonyl)-1,3-dihydropyrrolo[3,4-c]pyridin-4-yl]phenyl]-N,N-dim
ethyl-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H40N4O5S/c1-33(2,3)43(41)37-21-26-20-27(32(40)
36-13-16-42-17-14-36)34-30(29(26)28(37)12-15-38)24-10-6-8-22(18-24)23-9-7-11-2
5(19-23)31(39)35(4)5/h6-11,18-20,28,38H,12-17,21H2,1-5H3/t28-,43-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "FSDPWXFWDMXQOK-SBWXIOHRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "604.27194156"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H40N4O5S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "604.8"
},
{
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=
C4)C(=O)N(C)C)C(=O)N5CCOCC5"
},
{
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)C(=O)N5CCOCC5"
},
{
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 { 123, 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 "604.27194156"
}
},
count {
heavy-atom 43,
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
}
}
}