PC-Compounds ::= {
{
id {
id cid 443375
},
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
},
element {
o,
o,
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,
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,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
12,
12,
13,
13,
14,
14,
15,
15,
17,
17,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31
},
aid2 {
11,
16,
8,
11,
19,
7,
16,
33,
7,
10,
12,
17,
39,
11,
32,
9,
14,
10,
15,
13,
16,
20,
25,
26,
21,
34,
22,
35,
18,
23,
20,
24,
36,
37,
38,
40,
22,
41,
42,
27,
43,
28,
44,
29,
45,
30,
46,
28,
47,
48,
31,
49,
31,
50,
51
},
order {
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 4,
top 5,
bottom 11,
below 32,
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
},
conformers {
{
x {
{ 75723, 10, -4 },
{ 67619, 10, -4 },
{ 91707, 10, -4 },
{ 67619, 10, -4 },
{ 81958, 10, -4 },
{ 46783, 10, -4 },
{ 77619, 10, -4 },
{ 99525, 10, -4 },
{ 99525, 10, -4 },
{ 91707, 10, -4 },
{ 81958, 10, -4 },
{ 52619, 10, -4 },
{ 93932, 10, -4 },
{ 108465, 10, -4 },
{ 108465, 10, -4 },
{ 62619, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 93932, 10, -4 },
{ 46783, 10, -4 },
{ 117525, 10, -4 },
{ 117525, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 103488, 10, -4 },
{ 86602, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 105713, 10, -4 },
{ 88827, 10, -4 },
{ 98382, 10, -4 },
{ 7432, 10, -3 },
{ 64519, 10, -4 },
{ 108393, 10, -4 },
{ 108393, 10, -4 },
{ 87888, 10, -4 },
{ 95312, 10, -4 },
{ 99977, 10, -4 },
{ 48709, 10, -4 },
{ 48709, 10, -4 },
{ 122883, 10, -4 },
{ 122883, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 108033, 10, -4 },
{ 80677, 10, -4 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 111638, 10, -4 },
{ 84282, 10, -4 },
{ 99762, 10, -4 }
},
y {
{ -26577, 10, -4 },
{ 7571, 10, -4 },
{ -20984, 10, -4 },
{ -9749, 10, -4 },
{ -74, 10, -3 },
{ -9136, 10, -4 },
{ -9749, 10, -4 },
{ -14749, 10, -4 },
{ -4749, 10, -4 },
{ 1486, 10, -4 },
{ -18759, 10, -4 },
{ -1089, 10, -4 },
{ 11235, 10, -4 },
{ -20096, 10, -4 },
{ 597, 10, -4 },
{ -1089, 10, -4 },
{ -6089, 10, -4 },
{ 3911, 10, -4 },
{ -30734, 10, -4 },
{ 6958, 10, -4 },
{ -14957, 10, -4 },
{ -4541, 10, -4 },
{ -11089, 10, -4 },
{ 8911, 10, -4 },
{ 14182, 10, -4 },
{ 18037, 10, -4 },
{ -6089, 10, -4 },
{ 3911, 10, -4 },
{ 23932, 10, -4 },
{ 27786, 10, -4 },
{ 30734, 10, -4 },
{ -45, 10, -2 },
{ -15119, 10, -4 },
{ -26296, 10, -4 },
{ 6797, 10, -4 },
{ -32113, 10, -4 },
{ -36778, 10, -4 },
{ -29354, 10, -4 },
{ -1503, 10, -3 },
{ 12852, 10, -4 },
{ -18078, 10, -4 },
{ -142, 10, -3 },
{ -17289, 10, -4 },
{ 15111, 10, -4 },
{ 9965, 10, -4 },
{ 16209, 10, -4 },
{ -9189, 10, -4 },
{ 7011, 10, -4 },
{ 25759, 10, -4 },
{ 32003, 10, -4 },
{ 36778, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
8,
9,
12,
13,
13,
14,
15,
17,
17,
18,
18,
21,
23,
24,
25,
26,
27,
29,
30
},
aid2 {
12,
17,
4,
9,
14,
15,
20,
25,
26,
21,
22,
18,
23,
20,
24,
22,
27,
28,
29,
30,
28,
31,
31
}
}
}
}
}
},
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 { 716, 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 "2021.10.14"
},
value ival 3
},
{
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 3
},
{
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 '00000371E07BB0000000000000000000000000000001600000003060
C000040000005801F400001E00100000000C08C19E0433C0F3C99000A803257254008280202702
200899A1B864D88860F2C095B1942108609702C8C9871889C09E00000000000200000000000000
040000000000000000'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 "N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]
-1H-indole-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 "N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]
-1H-indole-2-carboxamide"
},
{
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 "N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,
4-benzodiazepin-3-yl]-1H-indole-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 "N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]
-1H-indole-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 "N-[(3S)-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benzodiaz
epin-3-yl]-1H-indole-2-carboxamide"
},
{
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-[(3S)-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl
]-1H-indole-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/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4
-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3
,(H,28,30)/t23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NFHRQQKPEBFUJK-HSZRJFAPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 42, 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 "408.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=
C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=C
C=CC=C5"
},
{
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 { 776, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "408.15862589"
}
},
count {
heavy-atom 31,
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 -1
}
}
}