PC-Compounds ::= {
{
id {
id cid 5679437
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 4,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
30,
30,
31
},
aid2 {
13,
18,
16,
21,
8,
8,
9,
10,
13,
10,
16,
34,
29,
11,
32,
33,
12,
14,
19,
14,
21,
15,
20,
16,
17,
18,
35,
22,
23,
36,
24,
37,
25,
26,
38,
39,
24,
40,
41,
27,
28,
42,
43,
44,
29,
45,
30,
46,
31,
31,
47,
48
},
order {
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 83002, 10, -4 },
{ 98602, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80901, 10, -4 },
{ 54641, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 97585, 10, -4 },
{ 93292, 10, -4 },
{ 45702, 10, -4 },
{ 45702, 10, -4 },
{ 63301, 10, -4 },
{ 98225, 10, -4 },
{ 36641, 10, -4 },
{ 36641, 10, -4 },
{ 54641, 10, -4 },
{ 108225, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 80829, 10, -4 },
{ 103661, 10, -4 },
{ 45773, 10, -4 },
{ 45773, 10, -4 },
{ 99255, 10, -4 },
{ 92383, 10, -4 },
{ 31284, 10, -4 },
{ 31284, 10, -4 },
{ 108273, 10, -4 },
{ 114425, 10, -4 },
{ 108177, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 }
},
y {
{ 25279, 10, -4 },
{ -5449, 10, -4 },
{ -20207, 10, -4 },
{ -20207, 10, -4 },
{ -5207, 10, -4 },
{ 9793, 10, -4 },
{ -5554, 10, -4 },
{ -15207, 10, -4 },
{ 14793, 10, -4 },
{ -207, 10, -4 },
{ 9793, 10, -4 },
{ -5207, 10, -4 },
{ 15139, 10, -4 },
{ -207, 10, -4 },
{ 10001, 10, -4 },
{ -415, 10, -4 },
{ 17008, 10, -4 },
{ 26432, 10, -4 },
{ 15139, 10, -4 },
{ -5554, 10, -4 },
{ -15207, 10, -4 },
{ 3513, 10, -3 },
{ 10001, 10, -4 },
{ -415, 10, -4 },
{ -20207, 10, -4 },
{ 35207, 10, -4 },
{ -15207, 10, -4 },
{ -30207, 10, -4 },
{ -20207, 10, -4 },
{ -35207, 10, -4 },
{ -30207, 10, -4 },
{ 19542, 10, -4 },
{ 19542, 10, -4 },
{ -11753, 10, -4 },
{ 15777, 10, -4 },
{ 21339, 10, -4 },
{ -11753, 10, -4 },
{ 41244, 10, -4 },
{ 37206, 10, -4 },
{ 13122, 10, -4 },
{ -3536, 10, -4 },
{ 29007, 10, -4 },
{ 35255, 10, -4 },
{ 41407, 10, -4 },
{ -9007, 10, -4 },
{ -33307, 10, -4 },
{ -41407, 10, -4 },
{ -33307, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
11,
11,
13,
14,
15,
17,
19,
20,
23,
25,
25,
27,
28,
29,
30
},
aid2 {
13,
18,
14,
19,
15,
20,
17,
18,
23,
24,
24,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 809, 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 6
},
{
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 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 '00000371E07B38004000000000000000000000000001200000003C60
8100000000005881D000001E04140000000C0CC1D80433C183D040088D02A5525300830080650A
186888190864CA88203AE0D591842188688102E8C9E71C89C08E80000040001000000000008000
200000000000000000'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 "13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[
8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one"
},
{
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 "13-ethyl-2-[(3-nitrophenyl)-oxomethyl]-12-thia-10,17-diaza
tetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one"
},
{
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 "13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[
8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-
one"
},
{
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 "13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[
8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one"
},
{
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 "13-ethyl-2-(3-nitrophenyl)carbonyl-12-thia-10,17-diazatetr
acyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one"
},
{
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 "13-ethyl-2-(3-nitrobenzoyl)-12-thia-10,17-diazatetracyclo[
8.7.0.03,8.011,15]heptadeca-1,3,5,7,11(15),13-hexaen-16-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H17N3O4S/c1-2-16-11-18-22(28)24-21-19(20(27)13
-7-5-8-15(10-13)26(29)30)17-9-4-3-6-14(17)12-25(21)23(18)31-16/h3-11H,2,12H2,1
H3,(H,24,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ODDMZPMOXQBUAF-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 { 45, 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 "431.09397721"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H17N3O4S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2=C(S1)N3CC4=CC=CC=C4C(=C3NC2=O)C(=O)C5=CC(=CC=C5)[
N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=CC2=C(S1)N3CC4=CC=CC=C4C(=C3NC2=O)C(=O)C5=CC(=CC=C5)[
N+](=O)[O-]"
},
{
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 { 124, 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 "431.09397721"
}
},
count {
heavy-atom 31,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}