PC-Compounds ::= {
{
id {
id cid 56835578
},
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
},
element {
s,
f,
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,
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,
2,
4,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
39,
39,
40
},
aid2 {
3,
6,
15,
38,
18,
68,
24,
10,
12,
16,
19,
24,
25,
26,
27,
28,
31,
11,
14,
41,
13,
16,
13,
42,
43,
17,
18,
44,
45,
20,
21,
22,
23,
19,
46,
47,
48,
24,
49,
50,
51,
52,
53,
54,
55,
56,
57,
29,
30,
27,
58,
59,
28,
60,
61,
62,
63,
64,
65,
32,
66,
33,
67,
69,
70,
71,
34,
35,
34,
72,
73,
36,
37,
38,
74,
39,
75,
40,
40,
76,
77
},
order {
double,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 6,
bottom 15,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 6,
top 11,
bottom 14,
below 41,
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,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 9726, 10, -3 },
{ 2, 10, 0 },
{ 10226, 10, -3 },
{ 97422, 10, -4 },
{ 3732, 10, -3 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 81424, 10, -4 },
{ 71962, 10, -4 },
{ 8453, 10, -3 },
{ 10226, 10, -3 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 94315, 10, -4 },
{ 54641, 10, -4 },
{ 10726, 10, -3 },
{ 11092, 10, -3 },
{ 936, 10, -2 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 87549, 10, -4 },
{ 86798, 10, -4 },
{ 78913, 10, -4 },
{ 78392, 10, -4 },
{ 84325, 10, -4 },
{ 63301, 10, -4 },
{ 100454, 10, -4 },
{ 94521, 10, -4 },
{ 112629, 10, -4 },
{ 11036, 10, -3 },
{ 10189, 10, -3 },
{ 10782, 10, -3 },
{ 116289, 10, -4 },
{ 11402, 10, -3 },
{ 967, 10, -2 },
{ 8823, 10, -3 },
{ 905, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 103489, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -616, 10, -3 },
{ -2662, 10, -3 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ 425, 10, -2 },
{ -5547, 10, -4 },
{ -25, 10, -2 },
{ 10547, 10, -4 },
{ 75, 10, -2 },
{ -15052, 10, -4 },
{ 1116, 10, -3 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -17115, 10, -4 },
{ 75, 10, -2 },
{ 1982, 10, -3 },
{ 616, 10, -3 },
{ 1616, 10, -3 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 525, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ -475, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -475, 10, -2 },
{ -6509, 10, -4 },
{ 1364, 10, -3 },
{ 16216, 10, -4 },
{ -15926, 10, -4 },
{ -21249, 10, -4 },
{ 187, 10, -2 },
{ -16241, 10, -4 },
{ -10918, 10, -4 },
{ 1672, 10, -3 },
{ 2519, 10, -3 },
{ 2292, 10, -3 },
{ 791, 10, -4 },
{ 306, 10, -3 },
{ 1153, 10, -3 },
{ 2153, 10, -3 },
{ 1926, 10, -3 },
{ 10791, 10, -4 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 28577, 10, -4 },
{ 21674, 10, -4 },
{ 36423, 10, -4 },
{ 43326, 10, -4 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ -194, 10, -2 },
{ -194, 10, -2 },
{ -27898, 10, -4 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 },
{ -356, 10, -2 },
{ -437, 10, -2 },
{ -263, 10, -2 },
{ -506, 10, -2 },
{ -587, 10, -2 },
{ -506, 10, -2 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
7,
7,
10,
11,
11,
13,
17,
23,
23,
29,
30,
32,
33,
35,
35,
36,
37,
38,
39
},
aid2 {
15,
16,
19,
14,
13,
16,
17,
19,
29,
30,
32,
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 { 894, 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 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 '00000371F07BB1004000000000000000000000000001600000003C78
8100000000005801D000001F04004800000C28E1DE0E328093081202A80325725440C280202702
20089821B864D80870F2C0D5B1946108668600C8C98798D9F38E80000200000000000000040000
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-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-
(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-y
l)methanone"
},
{
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-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-
(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-piperaziny
l)methanone"
},
{
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-tert-butylsulfinyl-4-[3-(3-fluorophe
nyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methy
lpiperazin-1-yl)methanone"
},
{
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-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-
(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-y
l)methanone"
},
{
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-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-
(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazin-1-y
l)methanone"
},
{
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-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-
(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiperazino)me
thanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C31H37FN4O3S/c1-31(2,3)40(39)36-20-24-19-26(30(38
)35-14-12-34(4)13-15-35)33-29(28(24)27(36)11-16-37)23-9-5-7-21(17-23)22-8-6-10
-25(32)18-22/h5-10,17-19,27,37H,11-16,20H2,1-4H3/t27-,40?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BKCTXULBENSKFX-SBQKCOLHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "564.25704039"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H37FN4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.7"
},
{
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=CC(=CC=
C4)F)C(=O)N5CCN(CC5)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)F)C(=O)N5CCN(CC5)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 { 962, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "564.25704039"
}
},
count {
heavy-atom 40,
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
}
}
}