PC-Compounds ::= {
{
id {
id cid 6918523
},
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
},
element {
s,
o,
o,
o,
o,
n,
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,
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,
1,
4,
4,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
27,
28,
29,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
2,
3,
7,
19,
25,
33,
30,
12,
15,
18,
17,
51,
23,
24,
55,
10,
27,
32,
26,
24,
30,
13,
16,
37,
14,
38,
39,
15,
40,
41,
42,
43,
17,
44,
45,
46,
47,
48,
49,
50,
20,
22,
21,
52,
24,
25,
28,
53,
26,
27,
28,
29,
30,
54,
31,
56,
57,
34,
58,
59,
60,
61,
62,
35,
63,
64,
65,
66,
67,
36,
68,
69,
70,
71,
72
},
order {
double,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 6,
top 13,
bottom 16,
below 37,
parity any,
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
},
conformers {
{
x {
{ 70468, 10, -4 },
{ 65468, 10, -4 },
{ 75468, 10, -4 },
{ 105109, 10, -4 },
{ 113769, 10, -4 },
{ 26691, 10, -4 },
{ 61808, 10, -4 },
{ 113769, 10, -4 },
{ 131891, 10, -4 },
{ 137728, 10, -4 },
{ 105109, 10, -4 },
{ 35827, 10, -4 },
{ 34782, 10, -4 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 44487, 10, -4 },
{ 53147, 10, -4 },
{ 24612, 10, -4 },
{ 79128, 10, -4 },
{ 87788, 10, -4 },
{ 96448, 10, -4 },
{ 79128, 10, -4 },
{ 122429, 10, -4 },
{ 105109, 10, -4 },
{ 96448, 10, -4 },
{ 131891, 10, -4 },
{ 122429, 10, -4 },
{ 87788, 10, -4 },
{ 134998, 10, -4 },
{ 113769, 10, -4 },
{ 144783, 10, -4 },
{ 134998, 10, -4 },
{ 105109, 10, -4 },
{ 14789, 10, -3 },
{ 113769, 10, -4 },
{ 113769, 10, -4 },
{ 35502, 10, -4 },
{ 40982, 10, -4 },
{ 3543, 10, -3 },
{ 26916, 10, -4 },
{ 19336, 10, -4 },
{ 14984, 10, -4 },
{ 15851, 10, -4 },
{ 40502, 10, -4 },
{ 48472, 10, -4 },
{ 57133, 10, -4 },
{ 49162, 10, -4 },
{ 18548, 10, -4 },
{ 23323, 10, -4 },
{ 30677, 10, -4 },
{ 61808, 10, -4 },
{ 87788, 10, -4 },
{ 73759, 10, -4 },
{ 87788, 10, -4 },
{ 113769, 10, -4 },
{ 134792, 10, -4 },
{ 12886, 10, -3 },
{ 144989, 10, -4 },
{ 150921, 10, -4 },
{ 129105, 10, -4 },
{ 136924, 10, -4 },
{ 140891, 10, -4 },
{ 102988, 10, -4 },
{ 99003, 10, -4 },
{ 153783, 10, -4 },
{ 149816, 10, -4 },
{ 141997, 10, -4 },
{ 11589, 10, -3 },
{ 119875, 10, -4 },
{ 119969, 10, -4 },
{ 113769, 10, -4 },
{ 107569, 10, -4 }
},
y {
{ -1, 10, 0 },
{ -134, 10, -3 },
{ -1866, 10, -3 },
{ 1, 10, 0 },
{ -35, 10, -1 },
{ -14067, 10, -4 },
{ -15, 10, -1 },
{ -5, 10, -1 },
{ -23047, 10, -4 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -55, 10, -4 },
{ 2024, 10, -4 },
{ -6636, 10, -4 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -23849, 10, -4 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -6953, 10, -4 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ 2553, 10, -4 },
{ -25, 10, -1 },
{ 4615, 10, -4 },
{ -32553, 10, -4 },
{ 2, 10, 0 },
{ 1412, 10, -3 },
{ 25, 10, -1 },
{ 35, 10, -1 },
{ -16192, 10, -4 },
{ -55, 10, -4 },
{ 6111, 10, -4 },
{ 7921, 10, -4 },
{ 4546, 10, -4 },
{ -2992, 10, -4 },
{ -11243, 10, -4 },
{ -1975, 10, -3 },
{ -1975, 10, -3 },
{ -5251, 10, -4 },
{ -5251, 10, -4 },
{ -2256, 10, -3 },
{ -29913, 10, -4 },
{ -25138, 10, -4 },
{ -212, 10, -2 },
{ -162, 10, -2 },
{ 81, 10, -2 },
{ 162, 10, -2 },
{ 12, 10, -2 },
{ 8749, 10, -4 },
{ 3426, 10, -4 },
{ -1582, 10, -4 },
{ 3741, 10, -4 },
{ -34479, 10, -4 },
{ -38446, 10, -4 },
{ -30626, 10, -4 },
{ 25826, 10, -4 },
{ 18923, 10, -4 },
{ 12194, 10, -4 },
{ 20013, 10, -4 },
{ 16046, 10, -4 },
{ 19174, 10, -4 },
{ 26077, 10, -4 },
{ 35, 10, -1 },
{ 412, 10, -2 },
{ 35, 10, -1 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
10,
11,
11,
12,
19,
19,
20,
21,
22,
23,
23,
25,
27
},
aid2 {
23,
24,
10,
27,
26,
24,
30,
16,
20,
22,
21,
25,
28,
26,
27,
28,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 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 2
},
{
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 11
},
{
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 '00000371F07BB800400000000000000000000000000162C000003040
0000000000004001C000001E04184000000C2CE1DE0633C793C80402AA0327727470D20C1127B0
0019D8B9BE5CD80C66BAC4FDFB96BDA8E6D811C8E9479CC8208E00800080000800000100010000
100000000000000000'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-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-y
l)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide"
},
{
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-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-y
l)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-4-propoxybenzenesulfonamide"
},
{
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-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimi
din-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonam
ide"
},
{
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-(1-methyl-7-oxo-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-y
l)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide"
},
{
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-(1-methyl-7-oxidanylidene-3-propyl-4H-pyrazolo[4,3-d]pyr
imidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide"
},
{
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-(7-keto-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidin-5-
yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxy-benzenesulfonamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-2
4(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10
-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IYFNEFQTYQPVOC-UHFFFAOYSA-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 "516.25187482"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H36N6O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "516.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C
)OCCC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C
)OCCC)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 { 126, 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 "516.25187482"
}
},
count {
heavy-atom 36,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}