PC-Compounds ::= {
{
id {
id cid 56835567
},
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
},
element {
s,
o,
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
3,
3,
4,
5,
5,
6,
6,
7,
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,
36,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
2,
5,
15,
18,
67,
24,
10,
12,
16,
19,
24,
25,
26,
27,
28,
31,
37,
38,
39,
11,
14,
40,
13,
16,
13,
41,
42,
17,
18,
43,
44,
20,
21,
22,
23,
19,
45,
46,
47,
24,
48,
49,
50,
51,
52,
53,
54,
55,
56,
29,
30,
27,
57,
58,
28,
59,
60,
61,
62,
63,
64,
32,
65,
33,
66,
68,
69,
70,
34,
35,
34,
71,
72,
36,
37,
73,
74,
75,
76,
77,
78,
79,
80
},
order {
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
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,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 5,
bottom 15,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 11,
bottom 14,
below 40,
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,
79,
80
},
conformers {
{
x {
{ 9726, 10, -3 },
{ 10226, 10, -3 },
{ 97422, 10, -4 },
{ 3732, 10, -3 },
{ 8726, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 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 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 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 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 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 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 }
},
y {
{ 75, 10, -2 },
{ -116, 10, -3 },
{ -2162, 10, -3 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ -525, 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 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 575, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ -575, 10, -2 },
{ -575, 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 },
{ 33577, 10, -4 },
{ 26674, 10, -4 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ 48326, 10, -4 },
{ 41423, 10, -4 },
{ 41423, 10, -4 },
{ 48326, 10, -4 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -22898, 10, -4 },
{ 575, 10, -2 },
{ 637, 10, -2 },
{ 575, 10, -2 },
{ -306, 10, -2 },
{ -387, 10, -2 },
{ -36674, 10, -4 },
{ -43577, 10, -4 },
{ -52131, 10, -4 },
{ -606, 10, -2 },
{ -62869, 10, -4 },
{ -62869, 10, -4 },
{ -606, 10, -2 },
{ -52131, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
6,
6,
10,
11,
11,
13,
17,
23,
23,
29,
30,
32,
33
},
aid2 {
15,
16,
19,
14,
13,
16,
17,
19,
29,
30,
32,
33,
34,
34
}
}
}
}
}
},
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 { 932, 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 '00000371F07BB0004000000000000000000000000001600000003C58
8000000000005801C000001E04004800000C28E1DE06328093081202E81325725448C280202702
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-(dimethylamino)prop-1-y
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 "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-(dimethylamino)prop-1-y
nyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methy
l-1-piperazinyl)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-(dimethyl
amino)prop-1-ynyl]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-tert-butylsulfinyl-4-[3-[3-(dimethylamino)prop-1-y
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 "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-(dimethylamino)prop-1-y
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 "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-(dimethylamino)prop-1-y
nyl]phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridin-6-yl]-(4-methy
lpiperazino)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/C30H41N5O3S/c1-30(2,3)39(38)35-21-24-20-25(29(37)
34-16-14-33(6)15-17-34)31-28(27(24)26(35)12-18-36)23-11-7-9-22(19-23)10-8-13-3
2(4)5/h7,9,11,19-20,26,36H,12-18,21H2,1-6H3/t26-,39?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QCNBEPOSGGBTKG-ZFPLWWAGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 2, 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 "551.29301136"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H41N5O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.7"
},
{
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)C#CCN(C)C)
C(=O)N4CCN(CC4)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)C#CCN(
C)C)C(=O)N4CCN(CC4)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 { 994, 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 "551.29301136"
}
},
count {
heavy-atom 39,
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
}
}
}