PC-Compounds ::= {
{
id {
id cid 54649362
},
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
},
element {
s,
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,
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,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
38
},
aid2 {
2,
5,
14,
18,
70,
23,
9,
11,
15,
17,
23,
24,
25,
26,
27,
35,
10,
13,
39,
12,
15,
12,
40,
41,
16,
18,
42,
43,
20,
21,
22,
19,
17,
44,
23,
45,
46,
28,
30,
47,
48,
49,
50,
51,
52,
53,
54,
55,
26,
56,
57,
27,
58,
59,
60,
61,
62,
63,
29,
64,
31,
36,
37,
65,
32,
38,
33,
66,
67,
34,
68,
69,
38,
71,
72,
73,
74,
75,
37,
76,
77,
78
},
order {
double,
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,
double,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 14,
below -1,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 10,
bottom 13,
below 39,
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,
78
},
conformers {
{
x {
{ 87106, 10, -4 },
{ 92106, 10, -4 },
{ 87268, 10, -4 },
{ 27166, 10, -4 },
{ 77106, 10, -4 },
{ 44487, 10, -4 },
{ 35827, 10, -4 },
{ 35827, 10, -4 },
{ 7127, 10, -3 },
{ 61808, 10, -4 },
{ 7127, 10, -3 },
{ 61808, 10, -4 },
{ 74376, 10, -4 },
{ 92106, 10, -4 },
{ 53147, 10, -4 },
{ 53147, 10, -4 },
{ 44487, 10, -4 },
{ 84161, 10, -4 },
{ 53147, 10, -4 },
{ 97106, 10, -4 },
{ 100766, 10, -4 },
{ 83446, 10, -4 },
{ 35827, 10, -4 },
{ 44487, 10, -4 },
{ 27166, 10, -4 },
{ 44487, 10, -4 },
{ 27166, 10, -4 },
{ 44487, 10, -4 },
{ 44487, 10, -4 },
{ 61808, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 35827, 10, -4 },
{ 53147, 10, -4 },
{ 61808, 10, -4 },
{ 26691, 10, -4 },
{ 77395, 10, -4 },
{ 76644, 10, -4 },
{ 68759, 10, -4 },
{ 68238, 10, -4 },
{ 74171, 10, -4 },
{ 53147, 10, -4 },
{ 903, 10, -2 },
{ 84367, 10, -4 },
{ 102475, 10, -4 },
{ 100206, 10, -4 },
{ 91736, 10, -4 },
{ 97666, 10, -4 },
{ 106135, 10, -4 },
{ 103866, 10, -4 },
{ 86546, 10, -4 },
{ 78076, 10, -4 },
{ 80346, 10, -4 },
{ 46608, 10, -4 },
{ 50593, 10, -4 },
{ 21061, 10, -4 },
{ 25046, 10, -4 },
{ 50593, 10, -4 },
{ 46608, 10, -4 },
{ 25046, 10, -4 },
{ 21061, 10, -4 },
{ 39118, 10, -4 },
{ 67177, 10, -4 },
{ 3543, 10, -3 },
{ 40982, 10, -4 },
{ 19336, 10, -4 },
{ 26916, 10, -4 },
{ 93335, 10, -4 },
{ 15851, 10, -4 },
{ 14984, 10, -4 },
{ 42027, 10, -4 },
{ 35827, 10, -4 },
{ 29627, 10, -4 },
{ 53147, 10, -4 },
{ 67177, 10, -4 },
{ 25402, 10, -4 }
},
y {
{ 1012, 10, -4 },
{ -7648, 10, -4 },
{ -28108, 10, -4 },
{ 6012, 10, -4 },
{ 1012, 10, -4 },
{ -3988, 10, -4 },
{ 21012, 10, -4 },
{ 41012, 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 },
{ 6012, 10, -4 },
{ -18602, 10, -4 },
{ -18988, 10, -4 },
{ 18333, 10, -4 },
{ 4672, 10, -4 },
{ 14672, 10, -4 },
{ 11012, 10, -4 },
{ 26012, 10, -4 },
{ 26012, 10, -4 },
{ 36012, 10, -4 },
{ 36012, 10, -4 },
{ -23988, 10, -4 },
{ -33988, 10, -4 },
{ -23988, 10, -4 },
{ -38988, 10, -4 },
{ -48933, 10, -4 },
{ -51012, 10, -4 },
{ -42352, 10, -4 },
{ 51012, 10, -4 },
{ -38988, 10, -4 },
{ -33988, 10, -4 },
{ -3492, 10, -3 },
{ -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 },
{ 20186, 10, -4 },
{ 27089, 10, -4 },
{ 27089, 10, -4 },
{ 20186, 10, -4 },
{ 34936, 10, -4 },
{ 41838, 10, -4 },
{ 41838, 10, -4 },
{ 34936, 10, -4 },
{ -20888, 10, -4 },
{ -20888, 10, -4 },
{ -55099, 10, -4 },
{ -48933, 10, -4 },
{ -53534, 10, -4 },
{ -56909, 10, -4 },
{ -29386, 10, -4 },
{ -37744, 10, -4 },
{ -45996, 10, -4 },
{ 51012, 10, -4 },
{ 57212, 10, -4 },
{ 51012, 10, -4 },
{ -45188, 10, -4 },
{ -37088, 10, -4 },
{ -28856, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
6,
6,
9,
10,
10,
12,
16,
19,
19,
28,
29,
30,
36
},
aid2 {
5,
15,
17,
13,
12,
15,
16,
17,
28,
30,
29,
36,
37,
37
}
}
}
}
}
},
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 { 896, 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 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 '00000371F07BB0004000000000000000000000000001620000003C58
8000000000005801C000001E04004800000C28E1DE06328093081202A80325725440C280202702
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-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper
azin-1-yl)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-[(R)-tert-butylsulfinyl]-4-[3-(1-cyclopentenyl)phe
nyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methyl-1-pip
erazinyl)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-[(R)-tert-butylsulfinyl]-4-[3
-(cyclopenten-1-yl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin
-6-yl]-(4-methylpiperazin-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-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper
azin-1-yl)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-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper
azin-1-yl)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-[(R)-tert-butylsulfinyl]-4-[3-(cyclopenten-1-yl)ph
enyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methylpiper
azino)methanone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H40N4O3S/c1-30(2,3)38(37)34-20-24-19-25(29(36)
33-15-13-32(4)14-16-33)31-28(27(24)26(34)12-17-35)23-11-7-10-22(18-23)21-8-5-6
-9-21/h7-8,10-11,18-19,26,35H,5-6,9,12-17,20H2,1-4H3/t26-,38-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VSPYGNDYHLSTDT-UOBPVEMNSA-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 "536.28211232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H40N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.7"
},
{
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)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
=CCCC4)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 "536.28211232"
}
},
count {
heavy-atom 38,
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
}
}
}