PC-Compounds ::= {
{
id {
id cid 60159719
},
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
},
element {
cl,
s,
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,
h
},
charge {
{
aid 4,
value -1
},
{
aid 8,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31
},
aid2 {
27,
24,
26,
19,
8,
8,
12,
14,
37,
13,
19,
40,
23,
10,
11,
14,
13,
32,
33,
12,
15,
16,
34,
35,
36,
17,
38,
18,
39,
18,
41,
42,
20,
21,
22,
23,
43,
25,
44,
24,
25,
45,
27,
28,
29,
30,
46,
31,
47,
31,
48,
49
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
49
},
conformers {
{
x {
{ 98349, 10, -4 },
{ 84993, 10, -4 },
{ 79244, 10, -4 },
{ 55637, 10, -4 },
{ 68529, 10, -4 },
{ 46783, 10, -4 },
{ 62781, 10, -4 },
{ 65422, 10, -4 },
{ 46783, 10, -4 },
{ 49889, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 52619, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72566, 10, -4 },
{ 75673, 10, -4 },
{ 68994, 10, -4 },
{ 85458, 10, -4 },
{ 72101, 10, -4 },
{ 81886, 10, -4 },
{ 88564, 10, -4 },
{ 94778, 10, -4 },
{ 101456, 10, -4 },
{ 97884, 10, -4 },
{ 111241, 10, -4 },
{ 107669, 10, -4 },
{ 114348, 10, -4 },
{ 49684, 10, -4 },
{ 43751, 10, -4 },
{ 5988, 10, -3 },
{ 65812, 10, -4 },
{ 58819, 10, -4 },
{ 48709, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 5864, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 62928, 10, -4 },
{ 89598, 10, -4 },
{ 94631, 10, -4 },
{ 93744, 10, -4 },
{ 115382, 10, -4 },
{ 109595, 10, -4 },
{ 120414, 10, -4 }
},
y {
{ 19871, 10, -4 },
{ 34757, 10, -4 },
{ -10707, 10, -4 },
{ 2857, 10, -3 },
{ 40138, 10, -4 },
{ -42493, 10, -4 },
{ -5326, 10, -4 },
{ 30633, 10, -4 },
{ -26399, 10, -4 },
{ -16893, 10, -4 },
{ -29446, 10, -4 },
{ -39446, 10, -4 },
{ -14831, 10, -4 },
{ -34446, 10, -4 },
{ -24446, 10, -4 },
{ -44446, 10, -4 },
{ -29446, 10, -4 },
{ -39446, 10, -4 },
{ -3264, 10, -4 },
{ 6241, 10, -4 },
{ 13684, 10, -4 },
{ 8304, 10, -4 },
{ 2319, 10, -3 },
{ 25252, 10, -4 },
{ 17809, 10, -4 },
{ 36819, 10, -4 },
{ 29376, 10, -4 },
{ 46324, 10, -4 },
{ 31438, 10, -4 },
{ 48386, 10, -4 },
{ 40944, 10, -4 },
{ -10697, 10, -4 },
{ -1602, 10, -3 },
{ -21028, 10, -4 },
{ -15705, 10, -4 },
{ -34446, 10, -4 },
{ -48386, 10, -4 },
{ -18246, 10, -4 },
{ -50646, 10, -4 },
{ -711, 10, -4 },
{ -26346, 10, -4 },
{ -42546, 10, -4 },
{ 12406, 10, -4 },
{ 3689, 10, -4 },
{ 19087, 10, -4 },
{ 50939, 10, -4 },
{ 26824, 10, -4 },
{ 5428, 10, -3 },
{ 42222, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
9,
11,
11,
12,
15,
16,
17,
20,
20,
21,
22,
23,
24,
26,
26,
27,
28,
29,
30
},
aid2 {
12,
14,
11,
14,
12,
15,
16,
17,
18,
18,
21,
22,
23,
25,
24,
25,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 634, 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 4
},
{
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 6
},
{
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 '00000371E07B30004400000000000000000000000001600000003060
C000000000005801F400001E06140000000C0AC1DE243CC1F2D9D008A90335775700828020350F
3028D9BD3866DA0820F2E19791842108609600E8C9871C88C08E90000040000201802000008000
040300000000000000'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 "4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]-3-ni
tro-benzamide"
},
{
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 "4-[(2-chlorophenyl)thio]-N-[2-(1H-indol-3-yl)ethyl]-3-nitr
obenzamide"
},
{
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 "4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-
yl)ethyl]-3-nitrobenzamide"
},
{
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 "4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]-3-ni
trobenzamide"
},
{
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 "4-(2-chlorophenyl)sulfanyl-N-[2-(1H-indol-3-yl)ethyl]-3-ni
tro-benzamide"
},
{
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 "4-[(2-chlorophenyl)thio]-N-[2-(1H-indol-3-yl)ethyl]-3-nitr
o-benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H18ClN3O3S/c24-18-6-2-4-8-21(18)31-22-10-9-15(
13-20(22)27(29)30)23(28)25-12-11-16-14-26-19-7-3-1-5-17(16)19/h1-10,13-14,26H,
11-12H2,(H,25,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ANFBACFPFYWAMR-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 { 58, 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 "451.0757403"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H18ClN3O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "451.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4Cl)
[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 "C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC(=C(C=C3)SC4=CC=CC=C4Cl)
[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 { 116, 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 "451.0757403"
}
},
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
}
}
}