PC-Compounds ::= {
{
id {
id cid 56928193
},
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
},
element {
s,
s,
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
4,
4,
5,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
40,
41,
41,
42,
42,
43,
43,
44,
46,
46,
46,
47,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52
},
aid2 {
6,
7,
11,
21,
47,
48,
18,
28,
35,
23,
30,
45,
50,
15,
23,
56,
18,
67,
30,
33,
36,
39,
40,
44,
48,
16,
17,
18,
17,
20,
53,
54,
55,
22,
23,
24,
57,
29,
58,
25,
26,
59,
27,
30,
60,
28,
61,
62,
26,
63,
64,
65,
66,
28,
68,
69,
70,
31,
71,
32,
72,
73,
34,
74,
75,
34,
76,
77,
78,
79,
37,
38,
80,
81,
82,
39,
41,
40,
83,
42,
44,
43,
84,
45,
46,
45,
85,
47,
86,
87,
88,
89,
49,
51,
52,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 10,
top 16,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 20,
bottom 17,
below 53,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 22,
top 24,
bottom 23,
below 57,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 19,
top 27,
bottom 30,
below 60,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 4,
top 27,
bottom 24,
below 70,
parity counterclockwise,
type tetrahedral
},
planar {
left 20,
ltop 16,
lbottom 58,
right 29,
rtop 31,
rbottom 71,
parity same,
type planar
}
},
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
},
conformers {
{
x {
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{ 3816, 10, -3 },
{ 47157, 10, -4 },
{ 52675, 10, -4 },
{ 4586, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
13,
13,
14,
14,
15,
16,
19,
22,
28,
35,
35,
37,
37,
38,
39,
41,
42,
43,
44
},
aid2 {
47,
48,
39,
40,
44,
48,
18,
53,
57,
60,
4,
37,
38,
39,
41,
40,
42,
43,
45,
45,
47
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 149, 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 10
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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 '00000371F07FB8006000000000000000000018300001E20000003C40
00000000000000B1FC00001E04104000000D9CE5DE06B2C7F3C8140AAC0325725470C2F8A0612A
38089835BE6C980C66F2E4B1BB963828E6D619E8E807BFFCEFCEA0000202000A00004000040400
140000800008000000'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 "(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[[2-(2-isop
ropylthiazol-4-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-13-methyl-2,14-dioxo-3,1
3-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-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 "(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[[7-methoxy
-8-methyl-2-(2-propan-2-yl-4-thiazolyl)-4-quinolinyl]oxy]-13-methyl-2,14-dioxo
-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-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 "(1R,4R,6R,7Z,15R,17R
)-N-cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(2-propan-2-yl-1,3
-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0
.04,6]octadec-7-ene-4-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 "(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-
8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-2,14-di
oxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-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 "(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[7-methoxy-
8-methyl-2-(2-propan-2-yl-1,3-thiazol-4-yl)quinolin-4-yl]oxy-13-methyl-2,14-bi
s(oxidanylidene)-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-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 "(1R,4R,6R,7Z,15R,17R)-N-cyclopropylsulfonyl-17-[[2-(2-isop
ropylthiazol-4-yl)-7-methoxy-8-methyl-4-quinolyl]oxy]-2,14-diketo-13-methyl-3,
13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-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/C38H47N5O7S2/c1-21(2)35-40-30(20-51-35)29-18-32(2
6-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10
-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25/h8,10,13-14,18,20-21,23
-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H,41,44)(H,42,46)/b10-8-/t23-,24+,27+
,28+,38+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JITODEVMIJLXIR-DKNYXMQZSA-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 "749.29169120"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C38H47N5O7S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "749.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC2=C1N=C(C=C2OC3CC4C(C3)C(=O)N(CCCCC=CC5CC5(NC4=O
)C(=O)NS(=O)(=O)C6CC6)C)C7=CSC(=N7)C(C)C)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=CC2=C1N=C(C=C2O[C@@H]3C[C@@H]4[C@@H](C3)C(=O)N(CCC
C/C=C\[C@H]5C[C@]5(NC4=O)C(=O)NS(=O)(=O)C6CC6)C)C7=CSC(=N7)C(C)C)OC"
},
{
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 { 194, 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 "749.29169120"
}
},
count {
heavy-atom 52,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}