PC-Compounds ::= {
{
id {
id cid 60193999
},
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
},
element {
br,
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,
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,
2,
2,
2,
4,
4,
5,
5,
6,
7,
7,
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,
32,
32,
33
},
aid2 {
31,
3,
7,
15,
18,
57,
29,
30,
24,
10,
12,
16,
19,
24,
25,
26,
11,
14,
34,
13,
16,
13,
35,
36,
17,
18,
37,
38,
20,
21,
22,
23,
19,
39,
40,
41,
24,
42,
43,
44,
45,
46,
47,
48,
49,
50,
27,
28,
29,
51,
52,
30,
53,
54,
31,
55,
32,
56,
58,
59,
60,
61,
33,
33,
62,
63
},
order {
single,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 15,
bottom 7,
below -1,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 14,
bottom 11,
below 34,
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
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 79939, 10, -4 },
{ 84939, 10, -4 },
{ 80102, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 69939, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 6721, 10, -3 },
{ 84939, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 76995, 10, -4 },
{ 3732, 10, -3 },
{ 89939, 10, -4 },
{ 936, 10, -2 },
{ 76279, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 70228, 10, -4 },
{ 69477, 10, -4 },
{ 61593, 10, -4 },
{ 61072, 10, -4 },
{ 67004, 10, -4 },
{ 45981, 10, -4 },
{ 83133, 10, -4 },
{ 77201, 10, -4 },
{ 95309, 10, -4 },
{ 93039, 10, -4 },
{ 8457, 10, -3 },
{ 905, 10, -2 },
{ 98969, 10, -4 },
{ 967, 10, -2 },
{ 79379, 10, -4 },
{ 7091, 10, -3 },
{ 73179, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86168, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 }
},
y {
{ -4, 10, 0 },
{ 0, 10, 0 },
{ -866, 10, -3 },
{ -2912, 10, -3 },
{ 4, 10, 0 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 2, 10, 0 },
{ -8047, 10, -4 },
{ -5, 10, -1 },
{ 8047, 10, -4 },
{ 5, 10, -1 },
{ -17552, 10, -4 },
{ 866, 10, -3 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ -19615, 10, -4 },
{ 5, 10, -1 },
{ 1732, 10, -3 },
{ 366, 10, -3 },
{ 1366, 10, -3 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ -25, 10, -1 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -4, 10, 0 },
{ -9009, 10, -4 },
{ 1114, 10, -3 },
{ 13716, 10, -4 },
{ -18426, 10, -4 },
{ -23749, 10, -4 },
{ 162, 10, -2 },
{ -18741, 10, -4 },
{ -13418, 10, -4 },
{ 1422, 10, -3 },
{ 2269, 10, -3 },
{ 2042, 10, -3 },
{ -1709, 10, -4 },
{ 56, 10, -3 },
{ 903, 10, -3 },
{ 1903, 10, -3 },
{ 1676, 10, -3 },
{ 8291, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ -219, 10, -2 },
{ -219, 10, -2 },
{ -30398, 10, -4 },
{ 40826, 10, -4 },
{ 33923, 10, -4 },
{ 33923, 10, -4 },
{ 40826, 10, -4 },
{ -381, 10, -2 },
{ -462, 10, -2 }
},
style {
annotation {
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
8,
8,
10,
11,
11,
13,
17,
23,
23,
27,
28,
31,
32
},
aid2 {
7,
16,
19,
14,
13,
16,
17,
19,
27,
28,
31,
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 { 714, 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 6
},
{
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 '00000371E07B38004010000000000000000000000001600000003C58
8000000000005801C000001E0440480001AC28E1DE06328093081602A80325725440C280202702
24089821B864F80A70F2C0D5B1976108668600D8CB9798D9F38E80000010000000000000002000
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)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hy
droxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholino-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 "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hy
droxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-morpholinyl)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 "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-b
utylsulfinyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpho
lin-4-ylmethanone"
},
{
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)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hy
droxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholin-4-ylmethanone"
},
{
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)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hy
droxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholin-4-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 "[(3S)-4-(3-bromophenyl)-2-[(S)-tert-butylsulfinyl]-3-(2-hy
droxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-morpholino-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/C24H30BrN3O4S/c1-24(2,3)33(31)28-15-17-14-19(23(3
0)27-8-11-32-12-9-27)26-22(21(17)20(28)7-10-29)16-5-4-6-18(25)13-16/h4-6,13-14
,20,29H,7-12,15H2,1-3H3/t20-,33-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZIPSSLLAMHZUHR-KGMZSHBCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "535.11404"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30BrN3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "536.5"
},
{
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)Br)C(=O)N4
CCOCC4"
},
{
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)Br
)C(=O)N4CCOCC4"
},
{
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 { 102, 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 "535.11404"
}
},
count {
heavy-atom 33,
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
}
}
}