PC-Compounds ::= {
{
id {
id cid 60943
},
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
},
element {
cl,
cl,
s,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
5,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
27,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
37,
38,
38,
40,
40,
40,
41,
41,
41
},
aid2 {
28,
30,
6,
7,
11,
27,
15,
52,
17,
26,
37,
40,
39,
41,
14,
19,
17,
18,
20,
26,
59,
60,
15,
17,
42,
16,
23,
19,
24,
21,
26,
43,
25,
22,
44,
45,
22,
46,
47,
48,
49,
28,
29,
30,
50,
31,
51,
34,
35,
32,
33,
53,
31,
54,
36,
55,
36,
56,
37,
57,
38,
58,
61,
39,
39,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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,
single,
single,
double,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 11,
top 17,
bottom 15,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 4,
top 14,
bottom 16,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 21,
bottom 26,
below 43,
parity clockwise,
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
},
conformers {
{
x {
{ 46707, 10, -4 },
{ 2, 10, 0 },
{ 53381, 10, -4 },
{ 52369, 10, -4 },
{ 76279, 10, -4 },
{ 43596, 10, -4 },
{ 63166, 10, -4 },
{ 102697, 10, -4 },
{ 30247, 10, -4 },
{ 45132, 10, -4 },
{ 55443, 10, -4 },
{ 76279, 10, -4 },
{ 89825, 10, -4 },
{ 61279, 10, -4 },
{ 55443, 10, -4 },
{ 45981, 10, -4 },
{ 71279, 10, -4 },
{ 86224, 10, -4 },
{ 45981, 10, -4 },
{ 72212, 10, -4 },
{ 88303, 10, -4 },
{ 79643, 10, -4 },
{ 61049, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 92916, 10, -4 },
{ 51319, 10, -4 },
{ 56681, 10, -4 },
{ 71024, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 62287, 10, -4 },
{ 7663, 10, -3 },
{ 41814, 10, -4 },
{ 58762, 10, -4 },
{ 72262, 10, -4 },
{ 39751, 10, -4 },
{ 56699, 10, -4 },
{ 47194, 10, -4 },
{ 28185, 10, -4 },
{ 52575, 10, -4 },
{ 64096, 10, -4 },
{ 84002, 10, -4 },
{ 66842, 10, -4 },
{ 68567, 10, -4 },
{ 90825, 10, -4 },
{ 942, 10, -2 },
{ 75036, 10, -4 },
{ 83287, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 46307, 10, -4 },
{ 73732, 10, -4 },
{ 23291, 10, -4 },
{ 59579, 10, -4 },
{ 82814, 10, -4 },
{ 372, 10, -2 },
{ 64655, 10, -4 },
{ 93974, 10, -4 },
{ 83761, 10, -4 },
{ 75738, 10, -4 },
{ 61314, 10, -4 },
{ 22118, 10, -4 },
{ 26906, 10, -4 },
{ 34251, 10, -4 },
{ 48434, 10, -4 },
{ 5719, 10, -3 },
{ 56716, 10, -4 }
},
y {
{ 41062, 10, -4 },
{ 25023, 10, -4 },
{ -2809, 10, -4 },
{ 32587, 10, -4 },
{ 23684, 10, -4 },
{ -747, 10, -4 },
{ -4871, 10, -4 },
{ 1067, 10, -3 },
{ -28593, 10, -4 },
{ -41949, 10, -4 },
{ 6976, 10, -4 },
{ 6363, 10, -4 },
{ 2226, 10, -3 },
{ 15023, 10, -4 },
{ 23071, 10, -4 },
{ 20023, 10, -4 },
{ 15023, 10, -4 },
{ 5318, 10, -4 },
{ 10023, 10, -4 },
{ -2772, 10, -4 },
{ -4464, 10, -4 },
{ -9464, 10, -4 },
{ 31351, 10, -4 },
{ 25023, 10, -4 },
{ 5023, 10, -4 },
{ 12749, 10, -4 },
{ -12594, 10, -4 },
{ 40347, 10, -4 },
{ 30637, 10, -4 },
{ 20023, 10, -4 },
{ 10023, 10, -4 },
{ 48628, 10, -4 },
{ 38917, 10, -4 },
{ -15701, 10, -4 },
{ -19272, 10, -4 },
{ 47913, 10, -4 },
{ -25486, 10, -4 },
{ -29058, 10, -4 },
{ -32164, 10, -4 },
{ -38378, 10, -4 },
{ -48628, 10, -4 },
{ 95, 10, -2 },
{ 11106, 10, -4 },
{ 328, 10, -4 },
{ -7788, 10, -4 },
{ -10128, 10, -4 },
{ -2548, 10, -4 },
{ -13612, 10, -4 },
{ -1448, 10, -3 },
{ 31223, 10, -4 },
{ -1177, 10, -4 },
{ 33886, 10, -4 },
{ 25059, 10, -4 },
{ 6923, 10, -4 },
{ 54205, 10, -4 },
{ 38474, 10, -4 },
{ -1156, 10, -3 },
{ -17346, 10, -4 },
{ 26867, 10, -4 },
{ 23549, 10, -4 },
{ 53047, 10, -4 },
{ -33198, 10, -4 },
{ -37099, 10, -4 },
{ -44445, 10, -4 },
{ -39656, 10, -4 },
{ -53242, 10, -4 },
{ -52768, 10, -4 },
{ -44013, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
16,
18,
19,
23,
23,
24,
25,
27,
27,
28,
29,
30,
32,
33,
34,
35,
37,
38
},
aid2 {
17,
4,
19,
24,
26,
25,
28,
29,
30,
31,
34,
35,
32,
33,
31,
36,
36,
37,
38,
39,
39
}
}
}
}
}
},
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 { 109, 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 8
},
{
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 7
},
{
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 '00000371E07B3800460000000000000000000000000162C000003060
C0000000000058015000001E06104800000C6EC1D82632C783400602880225525070C208102127
000888198EEE880F6636C5B3BB94702A66F611DAF80798C9E09E80804024000340000100804800
068000000000000000'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 "(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimetho
xyphenyl)sulfonyl-3-hydroxy-indoline-2-carbonyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-[[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimeth
oxyphenyl)sulfonyl-3-hydroxy-2H-indol-2-yl]-oxomethyl]-2-pyrrolidinecarboxamide"
},
{
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 "(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorop
henyl)-1-(3,4-dimethoxyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]p
yrrolidine-2-carboxamide"
},
{
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 "(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimetho
xyphenyl)sulfonyl-3-hydroxy-2H-indole-2-carbonyl]pyrrolidine-2-carboxamide"
},
{
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 "(2S)-1-[[(2R,3S)-5-chloranyl-3-(2-chlorophenyl)-1-(3,4-dim
ethoxyphenyl)sulfonyl-3-oxidanyl-2H-indol-2-yl]carbonyl]pyrrolidine-2-carboxam
ide"
},
{
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 "(2S)-1-[(2R,3S)-5-chloro-3-(2-chlorophenyl)-1-(3,4-dimetho
xyphenyl)sulfonyl-3-hydroxy-indoline-2-carbonyl]pyrrolidine-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C28H27Cl2N3O7S/c1-39-23-12-10-17(15-24(23)40-2)41
(37,38)33-21-11-9-16(29)14-19(21)28(36,18-6-3-4-7-20(18)30)25(33)27(35)32-13-5
-8-22(32)26(31)34/h3-4,6-7,9-12,14-15,22,25,36H,5,8,13H2,1-2H3,(H2,31,34)/t22-
,25-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CEBYCSRFKCEUSW-NAYZPBBASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "619.0946768"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H27Cl2N3O7S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "620.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)S(=O)(=O)N2C(C(C3=C2C=CC(=C3)Cl)(C4=CC=CC=
C4Cl)O)C(=O)N5CCCC5C(=O)N)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C(C=C1)S(=O)(=O)N2[C@H]([C@](C3=C2C=CC(=C3)Cl)(C4
=CC=CC=C4Cl)O)C(=O)N5CCC[C@H]5C(=O)N)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 148, 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 "619.0946768"
}
},
count {
heavy-atom 41,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}