PC-Compounds ::= {
{
id {
id cid 11228183
},
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
element {
cl,
s,
s,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 7,
value -1
},
{
aid 14,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
2,
3,
3,
4,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
37,
39,
39,
40,
40,
41,
41,
42,
43,
43,
44,
45,
46,
46,
46,
47,
47,
47,
48,
48,
49,
49,
51,
51,
52,
52,
53,
53,
54,
54,
55,
55,
56
},
aid2 {
50,
5,
6,
13,
41,
35,
51,
38,
14,
14,
15,
16,
19,
17,
18,
20,
26,
37,
81,
34,
46,
47,
38,
85,
42,
17,
57,
58,
18,
59,
60,
61,
62,
63,
64,
21,
65,
66,
23,
24,
22,
25,
31,
32,
27,
67,
28,
68,
33,
69,
29,
35,
70,
30,
73,
30,
74,
34,
71,
72,
38,
39,
40,
36,
75,
36,
78,
76,
77,
79,
80,
82,
42,
43,
48,
83,
49,
84,
44,
45,
44,
45,
86,
87,
88,
89,
90,
91,
92,
93,
94,
50,
95,
50,
96,
52,
53,
54,
97,
55,
98,
56,
99,
56,
100,
101
},
order {
single,
double,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 11,
top 35,
bottom 29,
below 70,
parity counterclockwise,
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,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 55981, 10, -4 },
{ 35981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 69407, 10, -4 },
{ 65422, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 71962, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 85991, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 40611, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 49272, 10, -4 },
{ 77331, 10, -4 },
{ 63301, 10, -4 }
},
y {
{ 105, 10, -1 },
{ -15, 10, -1 },
{ -75, 10, -1 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -4, 10, 0 },
{ -55, 10, -1 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ -55, 10, -1 },
{ -55, 10, -1 },
{ -5, 10, -1 },
{ -45, 10, -1 },
{ 55, 10, -1 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 3, 10, 0 },
{ 75, 10, -1 },
{ 85, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ 7, 10, 0 },
{ -6, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ -55, 10, -1 },
{ 1, 10, 0 },
{ 9, 10, 0 },
{ 9, 10, 0 },
{ 75, 10, -1 },
{ -6, 10, 0 },
{ -7, 10, 0 },
{ 85, 10, -1 },
{ -45, 10, -1 },
{ -0, 10, 0 },
{ 1, 10, 1 },
{ 85, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ 105, 10, -1 },
{ 9, 10, 0 },
{ 1, 10, 1 },
{ -85, 10, -1 },
{ -9, 10, 0 },
{ -9, 10, 0 },
{ -1, 10, 1 },
{ -1, 10, 1 },
{ -105, 10, -1 },
{ 60826, 10, -4 },
{ 53923, 10, -4 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 39174, 10, -4 },
{ 46077, 10, -4 },
{ 75826, 10, -4 },
{ 68923, 10, -4 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 638, 10, -2 },
{ -538, 10, -2 },
{ -5025, 10, -3 },
{ -5025, 10, -3 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 962, 10, -2 },
{ -6475, 10, -3 },
{ -6475, 10, -3 },
{ 719, 10, -2 },
{ -68923, 10, -4 },
{ -75826, 10, -4 },
{ -581, 10, -2 },
{ 881, 10, -2 },
{ 1031, 10, -2 },
{ 788, 10, -2 },
{ -19, 10, -2 },
{ -431, 10, -2 },
{ -269, 10, -2 },
{ -269, 10, -2 },
{ -65369, 10, -4 },
{ -631, 10, -2 },
{ -54631, 10, -4 },
{ -45, 10, -1 },
{ -388, 10, -2 },
{ -45, 10, -1 },
{ 1112, 10, -2 },
{ 869, 10, -2 },
{ -869, 10, -2 },
{ -869, 10, -2 },
{ -1031, 10, -2 },
{ -1031, 10, -2 },
{ -1112, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
20,
20,
21,
21,
22,
23,
24,
25,
26,
27,
28,
31,
31,
32,
33,
37,
37,
39,
40,
41,
41,
42,
43,
48,
49,
51,
51,
52,
53,
54,
55
},
aid2 {
23,
24,
22,
25,
32,
27,
28,
33,
11,
30,
30,
39,
40,
36,
36,
42,
43,
48,
49,
44,
45,
44,
45,
50,
50,
52,
53,
54,
55,
56,
56
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 132, 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 "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 15
},
{
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 "2021.10.14"
},
value binary '00000371F07FB8006400000000000000000000000000000000003C60
C1830000000000015400001E06144000000C2AC5D824B2C183D0400A890225525370C20010250F
102888990876CA086032E1D79194210C609080E8C9871889C09E8C040000201000201808000040
200040000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[
4-[[(1R)-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-pheny
l]sulfonyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[4-[[2-(4-chlorophenyl)phenyl]methyl]-1-piperazinyl]-N-[
4-[[(2R)-4-(dimethylamino)-1-(phenylthio)butan-2-yl]amino]-3-nitrophenyl]sulfo
nylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-
N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-n
itrophenyl]sulfonylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[
4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sul
fonylbenzamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[
4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]s
ulfonyl-benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "4-[4-[2-(4-chlorophenyl)benzyl]piperazino]-N-[4-[[(1R)-3-(
dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-ben
zamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-
10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)
48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,
44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HPLNQCPCUACXLM-PGUFJCEWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 9, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "812.2581386"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C42H45ClN6O5S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "813.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CCC(CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC
=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[N+](=O)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)CC[C@H](CSC1=CC=CC=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C
3=CC=C(C=C3)N4CCN(CC4)CC5=CC=CC=C5C6=CC=C(C=C6)Cl)[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 "2021.10.14"
},
value fval { 165, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "812.2581386"
}
},
count {
heavy-atom 56,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 2
}
}
}