PC-Compounds ::= {
{
id {
id cid 16076883
},
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
},
element {
cl,
s,
o,
o,
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,
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,
2,
2,
2,
2,
3,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
21,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
39,
39,
40,
40,
41,
41,
42,
42,
44,
44,
44,
45,
45,
46,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51
},
aid2 {
46,
4,
5,
13,
21,
20,
26,
28,
37,
31,
38,
44,
38,
43,
51,
17,
26,
55,
20,
62,
25,
29,
31,
32,
38,
72,
37,
42,
18,
19,
20,
19,
22,
52,
53,
54,
23,
24,
56,
30,
57,
24,
58,
59,
60,
61,
26,
27,
63,
28,
64,
65,
29,
66,
67,
68,
69,
70,
32,
33,
71,
34,
35,
36,
73,
74,
75,
76,
77,
78,
79,
80,
81,
39,
40,
41,
43,
45,
46,
82,
43,
83,
48,
49,
50,
47,
84,
47,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
order {
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
double,
single,
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,
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,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 12,
top 18,
bottom 19,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 17,
top 19,
bottom 22,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 14,
top 27,
bottom 26,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 7,
top 29,
bottom 27,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 15,
top 33,
bottom 31,
below 71,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 125447, 10, -4 },
{ 105557, 10, -4 },
{ 133537, 10, -4 },
{ 117357, 10, -4 },
{ 95611, 10, -4 },
{ 55301, 10, -4 },
{ 88801, 10, -4 },
{ 4721, 10, -3 },
{ 61222, 10, -4 },
{ 55301, 10, -4 },
{ 93801, 10, -4 },
{ 119569, 10, -4 },
{ 74788, 10, -4 },
{ 63033, 10, -4 },
{ 63961, 10, -4 },
{ 103746, 10, -4 },
{ 102701, 10, -4 },
{ 111836, 10, -4 },
{ 109624, 10, -4 },
{ 131325, 10, -4 },
{ 96823, 10, -4 },
{ 14046, 10, -3 },
{ 13237, 10, -3 },
{ 79788, 10, -4 },
{ 89734, 10, -4 },
{ 73097, 10, -4 },
{ 63961, 10, -4 },
{ 65007, 10, -4 },
{ 10089, 10, -3 },
{ 78856, 10, -4 },
{ 72978, 10, -4 },
{ 77045, 10, -4 },
{ 81112, 10, -4 },
{ 6791, 10, -3 },
{ 86181, 10, -4 },
{ 55301, 10, -4 },
{ 57155, 10, -4 },
{ 46641, 10, -4 },
{ 46641, 10, -4 },
{ 37702, 10, -4 },
{ 63961, 10, -4 },
{ 55301, 10, -4 },
{ 41332, 10, -4 },
{ 37702, 10, -4 },
{ 28641, 10, -4 },
{ 28641, 10, -4 },
{ 35454, 10, -4 },
{ 33242, 10, -4 },
{ 49422, 10, -4 },
{ 63961, 10, -4 },
{ 106603, 10, -4 },
{ 116296, 10, -4 },
{ 115303, 10, -4 },
{ 90157, 10, -4 },
{ 125537, 10, -4 },
{ 90657, 10, -4 },
{ 14492, 10, -3 },
{ 143927, 10, -4 },
{ 12641, 10, -3 },
{ 135088, 10, -4 },
{ 122091, 10, -4 },
{ 83165, 10, -4 },
{ 78113, 10, -4 },
{ 69997, 10, -4 },
{ 58762, 10, -4 },
{ 58807, 10, -4 },
{ 64359, 10, -4 },
{ 107056, 10, -4 },
{ 97246, 10, -4 },
{ 69334, 10, -4 },
{ 60511, 10, -4 },
{ 75448, 10, -4 },
{ 83634, 10, -4 },
{ 86776, 10, -4 },
{ 65388, 10, -4 },
{ 62246, 10, -4 },
{ 70432, 10, -4 },
{ 88702, 10, -4 },
{ 91845, 10, -4 },
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{ 37773, 10, -4 },
{ 69331, 10, -4 },
{ 37773, 10, -4 },
{ 23284, 10, -4 },
{ 30438, 10, -4 },
{ 3181, 10, -3 },
{ 4047, 10, -3 },
{ 36886, 10, -4 },
{ 28226, 10, -4 },
{ 29597, 10, -4 },
{ 45778, 10, -4 },
{ 54438, 10, -4 },
{ 53066, 10, -4 },
{ 67062, 10, -4 },
{ 69331, 10, -4 },
{ 60862, 10, -4 }
},
y {
{ 15474, 10, -4 },
{ -6558, 10, -4 },
{ -8649, 10, -4 },
{ -68, 10, -3 },
{ -12436, 10, -4 },
{ -9694, 10, -4 },
{ 5715, 10, -4 },
{ -2149, 10, -3 },
{ -34535, 10, -4 },
{ -44715, 10, -4 },
{ 45715, 10, -4 },
{ 7532, 10, -4 },
{ 1532, 10, -4 },
{ -11309, 10, -4 },
{ -2749, 10, -3 },
{ 20715, 10, -4 },
{ 8577, 10, -4 },
{ 18522, 10, -4 },
{ 14455, 10, -4 },
{ 487, 10, -4 },
{ -14648, 10, -4 },
{ 26612, 10, -4 },
{ -18716, 10, -4 },
{ -24594, 10, -4 },
{ -2649, 10, -4 },
{ -1604, 10, -4 },
{ 4782, 10, -4 },
{ 715, 10, -4 },
{ -923, 10, -3 },
{ 35748, 10, -4 },
{ -20445, 10, -4 },
{ -28535, 10, -4 },
{ -3767, 10, -3 },
{ -46806, 10, -4 },
{ -41738, 10, -4 },
{ -33603, 10, -4 },
{ 15715, 10, -4 },
{ -3558, 10, -3 },
{ 20715, 10, -4 },
{ 30715, 10, -4 },
{ 15368, 10, -4 },
{ 30715, 10, -4 },
{ 35715, 10, -4 },
{ -42625, 10, -4 },
{ 36062, 10, -4 },
{ 20507, 10, -4 },
{ 30923, 10, -4 },
{ -50715, 10, -4 },
{ -36747, 10, -4 },
{ -48503, 10, -4 },
{ 50715, 10, -4 },
{ 2334, 10, -3 },
{ 10148, 10, -4 },
{ 19595, 10, -4 },
{ 12548, 10, -4 },
{ -1687, 10, -3 },
{ 25964, 10, -4 },
{ -23023, 10, -4 },
{ -13576, 10, -4 },
{ -26303, 10, -4 },
{ -30166, 10, -4 },
{ 7196, 10, -4 },
{ -7849, 10, -4 },
{ 8427, 10, -4 },
{ 10152, 10, -4 },
{ -2662, 10, -4 },
{ -923, 10, -3 },
{ -15396, 10, -4 },
{ 36396, 10, -4 },
{ 40764, 10, -4 },
{ -33551, 10, -4 },
{ -21826, 10, -4 },
{ -49328, 10, -4 },
{ -5247, 10, -3 },
{ -44284, 10, -4 },
{ -36074, 10, -4 },
{ -4426, 10, -3 },
{ -47402, 10, -4 },
{ -39267, 10, -4 },
{ -31081, 10, -4 },
{ -27939, 10, -4 },
{ 9169, 10, -4 },
{ 33815, 10, -4 },
{ 42261, 10, -4 },
{ 34044, 10, -4 },
{ -47071, 10, -4 },
{ -55731, 10, -4 },
{ -54359, 10, -4 },
{ -31731, 10, -4 },
{ -33103, 10, -4 },
{ -41763, 10, -4 },
{ -53518, 10, -4 },
{ -52147, 10, -4 },
{ -43487, 10, -4 },
{ 45346, 10, -4 },
{ 53815, 10, -4 },
{ 56084, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
18,
25,
28,
32,
37,
39,
39,
40,
40,
41,
42,
45,
46
},
aid2 {
37,
42,
12,
22,
26,
7,
15,
39,
40,
41,
43,
45,
46,
43,
47,
47
}
}
}
}
}
},
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 { 147, 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 3
},
{
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 14
},
{
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 '00000371F07FBC004400000000000000000018300001600000003C40
00000000000000B1F000001E06104000000FFEE5DA26BE8ED3C81402A80231775C74C288203165
2008D8A1AF4E990E66F2C5B3BB9F3828E6D611D8E807FAD1A00F84000020001000000800004000
200000000000000000'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 "tert-butyl
N-[(1S)-1-[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolyl)oxy]-2-[[(1R,2S)-1-(c
yclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbo
nyl]-2,2-dimethyl-propyl]carbamate"
},
{
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 "N-[(2S)-1-[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolinyl)
oxy]-2-[[[(1R,2S)-1-[(cyclopropylsulfonylamino)-oxomethyl]-2-ethenylcyclopropy
l]amino]-oxomethyl]-1-pyrrolidinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
tert-butyl ester"
},
{
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 "tert-butyl
N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinol
in-1-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethen
ylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate"
},
{
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 "tert-butyl
N-[(2S)-1-[(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-[[(1R,2S)-1-(c
yclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3
,3-dimethyl-1-oxobutan-2-yl]carbamate"
},
{
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 "tert-butyl
N-[(2S)-1-[(2S,4R)-4-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-2-[[(1R,2S)-
1-(cyclopropylsulfonylcarbamoyl)-2-ethenyl-cyclopropyl]carbamoyl]pyrrolidin-1-
yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate"
},
{
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 "N-[(1S)-1-[(2S,4R)-4-[(7-chloro-4-methoxy-1-isoquinolyl)ox
y]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]
pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamic acid tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H46ClN5O9S/c1-9-19-16-35(19,31(44)40-51(46,47)
22-11-12-22)39-28(42)25-15-21(49-29-24-14-20(36)10-13-23(24)26(48-8)17-37-29)1
8-41(25)30(43)27(33(2,3)4)38-32(45)50-34(5,6)7/h9-10,13-14,17,19,21-22,25,27H,
1,11-12,15-16,18H2,2-8H3,(H,38,45)(H,39,42)(H,40,44)/t19-,21-,25+,27-,35-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XRWSZZJLZRKHHD-WVWIJVSJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "747.2704769"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H46ClN5O9S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "748.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC
3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C
=C)C(=O)NS(=O)(=O)C3CC3)OC4=NC=C(C5=C4C=C(C=C5)Cl)OC)NC(=O)OC(C)(C)C"
},
{
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 { 191, 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 "747.2704769"
}
},
count {
heavy-atom 51,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}