PC-Compounds ::= {
{
id {
id cid 11957154
},
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
},
element {
cl,
s,
o,
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,
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,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
17,
17,
20,
20,
20,
21,
22,
22,
23,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34
},
aid2 {
27,
23,
29,
16,
18,
19,
24,
13,
15,
39,
16,
18,
23,
19,
21,
42,
24,
54,
55,
35,
13,
14,
16,
36,
17,
19,
15,
18,
37,
20,
38,
21,
22,
24,
40,
41,
25,
27,
43,
26,
30,
44,
28,
35,
30,
29,
31,
32,
45,
33,
46,
47,
34,
48,
49,
34,
50,
51,
52,
53
},
order {
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
triple,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 7,
top 12,
bottom 17,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 15,
bottom 18,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 7,
top 14,
bottom 20,
below 38,
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
},
conformers {
{
x {
{ 11822, 10, -3 },
{ 4453, 10, -3 },
{ 5925, 10, -3 },
{ 70098, 10, -4 },
{ 65572, 10, -4 },
{ 108063, 10, -4 },
{ 91263, 10, -4 },
{ 62078, 10, -4 },
{ 78173, 10, -4 },
{ 109874, 10, -4 },
{ 61287, 10, -4 },
{ 75082, 10, -4 },
{ 83173, 10, -4 },
{ 78173, 10, -4 },
{ 88173, 10, -4 },
{ 65142, 10, -4 },
{ 91263, 10, -4 },
{ 70115, 10, -4 },
{ 75082, 10, -4 },
{ 9405, 10, -3 },
{ 88173, 10, -4 },
{ 101417, 10, -4 },
{ 52567, 10, -4 },
{ 103996, 10, -4 },
{ 95022, 10, -4 },
{ 49504, 10, -4 },
{ 108446, 10, -4 },
{ 39563, 10, -4 },
{ 36473, 10, -4 },
{ 105227, 10, -4 },
{ 32872, 10, -4 },
{ 26691, 10, -4 },
{ 2309, 10, -3 },
{ 2, 10, 0 },
{ 55396, 10, -4 },
{ 72445, 10, -4 },
{ 80789, 10, -4 },
{ 94296, 10, -4 },
{ 97159, 10, -4 },
{ 95759, 10, -4 },
{ 88478, 10, -4 },
{ 74528, 10, -4 },
{ 103264, 10, -4 },
{ 93038, 10, -4 },
{ 109358, 10, -4 },
{ 3813, 10, -3 },
{ 30549, 10, -4 },
{ 21433, 10, -4 },
{ 29014, 10, -4 },
{ 22874, 10, -4 },
{ 1695, 10, -3 },
{ 14526, 10, -4 },
{ 16183, 10, -4 },
{ 11604, 10, -3 },
{ 107352, 10, -4 }
},
y {
{ -19541, 10, -4 },
{ 2185, 10, -4 },
{ -12592, 10, -4 },
{ 20795, 10, -4 },
{ -13204, 10, -4 },
{ 2882, 10, -4 },
{ -4538, 10, -4 },
{ 4945, 10, -4 },
{ -25804, 10, -4 },
{ 20108, 10, -4 },
{ 33652, 10, -4 },
{ -4538, 10, -4 },
{ -10416, 10, -4 },
{ 4972, 10, -4 },
{ 4972, 10, -4 },
{ -4512, 10, -4 },
{ -16294, 10, -4 },
{ 10795, 10, -4 },
{ -16294, 10, -4 },
{ 13063, 10, -4 },
{ -25804, 10, -4 },
{ -13971, 10, -4 },
{ 8035, 10, -4 },
{ 12017, 10, -4 },
{ -33652, 10, -4 },
{ 17492, 10, -4 },
{ -21658, 10, -4 },
{ 17518, 10, -4 },
{ 8007, 10, -4 },
{ -31565, 10, -4 },
{ 24949, 10, -4 },
{ 5928, 10, -4 },
{ 2287, 10, -3 },
{ 13359, 10, -4 },
{ 25572, 10, -4 },
{ -12619, 10, -4 },
{ 1306, 10, -3 },
{ 4003, 10, -4 },
{ -6454, 10, -4 },
{ 19022, 10, -4 },
{ 15781, 10, -4 },
{ -3082, 10, -3 },
{ -8053, 10, -4 },
{ -39526, 10, -4 },
{ -36188, 10, -4 },
{ 28234, 10, -4 },
{ 30698, 10, -4 },
{ 2642, 10, -4 },
{ 179, 10, -4 },
{ 29066, 10, -4 },
{ 23733, 10, -4 },
{ 1627, 10, -3 },
{ 8474, 10, -4 },
{ 1946, 10, -3 },
{ 25772, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wavy,
wedge-up,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
12,
13,
14,
15,
17,
17,
21,
22,
23,
25,
26,
27,
28
},
aid2 {
23,
29,
36,
17,
37,
20,
21,
22,
25,
27,
26,
30,
28,
30,
29
}
}
}
}
}
},
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 { 105, 10, 1 }
},
{
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 3
},
{
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 3
},
{
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 '00000371E07BB800440000000000000000000000000162C589003060
0000000016005801C000001E06100000000DAAC1D82430C183C000089C0625525000A30080610F
1808889188668808E03AE1D7B1942008609420E8C80F1D8BC09E80004020000200000000804000
0C0000000000000000'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 "2-[(3aR,6aS)-5
'-chloro-5-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2
',4,6-trioxo-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3
'-indoline]-1-yl]acetamide"
},
{
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 "2-[(3aR,6aS)-5
'-chloro-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2
',4,6-trioxo-1-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3
'-1H-indole]yl]acetamide"
},
{
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 "2-[(3aR,6aS)-5'-chloro-5-
(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2',4,6-trioxospiro[1,2,
3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole
]-1-yl]acetamide"
},
{
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 "2-[(3aR,6aS)-5
'-chloro-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2
',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3
'-1H-indole]-1-yl]acetamide"
},
{
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 "2-[(3aR,6aS)-5
'-chloranyl-5-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2
',4,6-tris(oxidanylidene)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3
'-1H-indole]-1-yl]ethanamide"
},
{
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 "2-[(3aR,6aS)-5
'-chloro-5-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-2
',4,6-triketo-spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3
'-indoline]-1-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H20ClN5O4S/c25-10-5-6-14-13(7-10)24(23(34)28-1
4)19-18(15(29-24)8-17(27)31)20(32)30(21(19)33)22-12(9-26)11-3-1-2-4-16(11)35-2
2/h5-7,15,18-19,29H,1-4,8H2,(H2,27,31)(H,28,34)/t15?,18-,19+,24?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MZCNIZVDJPVIRD-YIYNWQHESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 11, 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 "509.0924530"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H20ClN5O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "510.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C(C1)C(=C(S2)N3C(=O)C4C(NC5(C4C3=O)C6=C(C=CC(=C6)Cl
)NC5=O)CC(=O)N)C#N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CCC2=C(C1)C(=C(S2)N3C(=O)[C@H]4[C@@H](C3=O)C5(C6=C(C=CC(
=C6)Cl)NC5=O)NC4CC(=O)N)C#N"
},
{
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 { 174, 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 "509.0924530"
}
},
count {
heavy-atom 35,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}