PC-Compounds ::= {
{
id {
id cid 3174509
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
17,
17,
17,
18,
18,
18,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
20,
29,
24,
25,
16,
23,
9,
16,
50,
15,
17,
23,
19,
21,
22,
27,
31,
68,
10,
11,
39,
12,
40,
41,
13,
42,
43,
14,
44,
45,
14,
46,
47,
48,
49,
16,
20,
51,
18,
52,
53,
19,
54,
55,
56,
57,
26,
24,
58,
59,
25,
60,
61,
27,
62,
63,
64,
65,
28,
66,
30,
29,
67,
69,
32,
70,
32,
33,
71,
34,
35,
36,
72,
37,
73,
38,
74,
38,
75,
76
},
order {
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,
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,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 6,
top 16,
bottom 20,
below 51,
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,
73,
74,
75,
76
},
conformers {
{
x {
{ 55877, 10, -4 },
{ 25878, 10, -4 },
{ 83739, 10, -4 },
{ 77861, 10, -4 },
{ 85549, 10, -4 },
{ 63848, 10, -4 },
{ 34013, 10, -4 },
{ 65128, 10, -4 },
{ 95494, 10, -4 },
{ 99562, 10, -4 },
{ 101372, 10, -4 },
{ 109507, 10, -4 },
{ 111317, 10, -4 },
{ 115385, 10, -4 },
{ 69726, 10, -4 },
{ 79671, 10, -4 },
{ 53903, 10, -4 },
{ 48025, 10, -4 },
{ 3808, 10, -3 },
{ 65659, 10, -4 },
{ 24067, 10, -4 },
{ 3989, 10, -3 },
{ 67916, 10, -4 },
{ 2, 10, 0 },
{ 35823, 10, -4 },
{ 70659, 10, -4 },
{ 62038, 10, -4 },
{ 63967, 10, -4 },
{ 54832, 10, -4 },
{ 52038, 10, -4 },
{ 57038, 10, -4 },
{ 48948, 10, -4 },
{ 57038, 10, -4 },
{ 48378, 10, -4 },
{ 65698, 10, -4 },
{ 48378, 10, -4 },
{ 65698, 10, -4 },
{ 57038, 10, -4 },
{ 92973, 10, -4 },
{ 93546, 10, -4 },
{ 99994, 10, -4 },
{ 103081, 10, -4 },
{ 958, 10, -2 },
{ 107798, 10, -4 },
{ 115079, 10, -4 },
{ 117333, 10, -4 },
{ 110885, 10, -4 },
{ 119692, 10, -4 },
{ 120525, 10, -4 },
{ 83027, 10, -4 },
{ 72248, 10, -4 },
{ 55612, 10, -4 },
{ 4833, 10, -3 },
{ 46316, 10, -4 },
{ 53598, 10, -4 },
{ 32064, 10, -4 },
{ 38512, 10, -4 },
{ 18052, 10, -4 },
{ 245, 10, -2 },
{ 44197, 10, -4 },
{ 4503, 10, -3 },
{ 15693, 10, -4 },
{ 1486, 10, -3 },
{ 41839, 10, -4 },
{ 35391, 10, -4 },
{ 76825, 10, -4 },
{ 65256, 10, -4 },
{ 71024, 10, -4 },
{ 49463, 10, -4 },
{ 48393, 10, -4 },
{ 43051, 10, -4 },
{ 43008, 10, -4 },
{ 71067, 10, -4 },
{ 43008, 10, -4 },
{ 71067, 10, -4 },
{ 57038, 10, -4 }
},
y {
{ 33953, 10, -4 },
{ 36055, 10, -4 },
{ 12558, 10, -4 },
{ 4468, 10, -4 },
{ 29783, 10, -4 },
{ 14648, 10, -4 },
{ 17784, 10, -4 },
{ -12088, 10, -4 },
{ 28738, 10, -4 },
{ 19603, 10, -4 },
{ 36828, 10, -4 },
{ 18557, 10, -4 },
{ 35783, 10, -4 },
{ 26648, 10, -4 },
{ 22738, 10, -4 },
{ 21693, 10, -4 },
{ 15694, 10, -4 },
{ 7603, 10, -4 },
{ 8649, 10, -4 },
{ 31874, 10, -4 },
{ 1883, 10, -3 },
{ 25874, 10, -4 },
{ 5513, 10, -4 },
{ 27965, 10, -4 },
{ 3501, 10, -3 },
{ 40534, 10, -4 },
{ -2577, 10, -4 },
{ 47966, 10, -4 },
{ 43898, 10, -4 },
{ -2577, 10, -4 },
{ -17966, 10, -4 },
{ -12088, 10, -4 },
{ -27966, 10, -4 },
{ -32966, 10, -4 },
{ -32966, 10, -4 },
{ -42966, 10, -4 },
{ -42966, 10, -4 },
{ -47966, 10, -4 },
{ 34402, 10, -4 },
{ 18103, 10, -4 },
{ 13418, 10, -4 },
{ 42788, 10, -4 },
{ 39546, 10, -4 },
{ 12598, 10, -4 },
{ 1584, 10, -3 },
{ 37283, 10, -4 },
{ 41968, 10, -4 },
{ 22188, 10, -4 },
{ 30115, 10, -4 },
{ 35447, 10, -4 },
{ 17074, 10, -4 },
{ 21654, 10, -4 },
{ 18412, 10, -4 },
{ 1644, 10, -4 },
{ 4886, 10, -4 },
{ 7149, 10, -4 },
{ 2464, 10, -4 },
{ 1733, 10, -3 },
{ 12645, 10, -4 },
{ 21414, 10, -4 },
{ 29341, 10, -4 },
{ 32425, 10, -4 },
{ 24498, 10, -4 },
{ 3651, 10, -3 },
{ 41195, 10, -4 },
{ 41182, 10, -4 },
{ 5403, 10, -3 },
{ -14004, 10, -4 },
{ 46998, 10, -4 },
{ 2439, 10, -4 },
{ -14004, 10, -4 },
{ -29866, 10, -4 },
{ -29866, 10, -4 },
{ -46066, 10, -4 },
{ -46066, 10, -4 },
{ -54166, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
8,
8,
15,
20,
26,
27,
28,
30,
31,
33,
33,
34,
35,
36,
37
},
aid2 {
20,
29,
27,
31,
16,
26,
28,
30,
29,
32,
32,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
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 { 752, 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 5
},
{
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 10
},
{
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 '00000371F07BB0004000000000000000000000000001624000003C60
8000000000000001F000001E04100000000C28E5DE06B08193C99408AC03257254008380A0270A
304899B9B864D80A60F2E0D5B1972108609600F8C9871889C09E00000000000000000000000000
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 "N-[2-(cyclohexylamino)-2-oxo-1-(2-thienyl)ethyl]-N-(3-morp
holinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-[3-(4
-morpholinyl)propyl]-5-phenyl-1H-pyrrole-2-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-
N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-mo
rpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-oxidanylidene-1-thiophen-2-yl-eth
yl]-N-(3-morpholin-4-ylpropyl)-5-phenyl-1H-pyrrole-2-carboxamide"
},
{
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 "N-[2-(cyclohexylamino)-2-keto-1-(2-thienyl)ethyl]-N-(3-mor
pholinopropyl)-5-phenyl-1H-pyrrole-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H38N4O3S/c35-29(31-24-11-5-2-6-12-24)28(27-13-
7-22-38-27)34(17-8-16-33-18-20-37-21-19-33)30(36)26-15-14-25(32-26)23-9-3-1-4-
10-23/h1,3-4,7,9-10,13-15,22,24,28,32H,2,5-6,8,11-12,16-21H2,(H,31,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TUOLZOXQZKPVMM-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 { 48, 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 "534.26646226"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H38N4O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(CCCN3CCOCC3)C(=O)C4=CC=C(N4)
C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC(CC1)NC(=O)C(C2=CC=CS2)N(CCCN3CCOCC3)C(=O)C4=CC=C(N4)
C5=CC=CC=C5"
},
{
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 { 106, 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 "534.26646226"
}
},
count {
heavy-atom 38,
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
}
}
}