PC-Compounds ::= {
{
id {
id cid 37367
},
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
},
element {
cl,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
18,
11,
23,
12,
23,
8,
12,
16,
10,
11,
23,
25,
26,
9,
14,
10,
15,
13,
12,
27,
19,
20,
17,
28,
18,
29,
30,
31,
32,
18,
33,
21,
34,
22,
35,
24,
36,
24,
37,
38,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 2,
top 6,
bottom 12,
below 27,
parity any,
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
},
conformers {
{
x {
{ 98547, 10, -4 },
{ 4, 10, 0 },
{ 48104, 10, -4 },
{ 4, 10, 0 },
{ 64088, 10, -4 },
{ 54339, 10, -4 },
{ 25, 10, -1 },
{ 71906, 10, -4 },
{ 71906, 10, -4 },
{ 64088, 10, -4 },
{ 5, 10, 0 },
{ 54339, 10, -4 },
{ 66313, 10, -4 },
{ 80846, 10, -4 },
{ 80846, 10, -4 },
{ 66313, 10, -4 },
{ 89906, 10, -4 },
{ 89906, 10, -4 },
{ 75869, 10, -4 },
{ 58983, 10, -4 },
{ 78094, 10, -4 },
{ 61208, 10, -4 },
{ 35, 10, -1 },
{ 70764, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 46701, 10, -4 },
{ 80774, 10, -4 },
{ 80774, 10, -4 },
{ 60269, 10, -4 },
{ 67693, 10, -4 },
{ 72358, 10, -4 },
{ 95264, 10, -4 },
{ 80414, 10, -4 },
{ 53058, 10, -4 },
{ 84019, 10, -4 },
{ 56663, 10, -4 },
{ 72143, 10, -4 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ 492, 10, -4 },
{ -9749, 10, -4 },
{ -26577, 10, -4 },
{ 7571, 10, -4 },
{ -20984, 10, -4 },
{ -74, 10, -3 },
{ -1089, 10, -4 },
{ -14749, 10, -4 },
{ -4749, 10, -4 },
{ 1486, 10, -4 },
{ -9749, 10, -4 },
{ -18759, 10, -4 },
{ 11235, 10, -4 },
{ -20096, 10, -4 },
{ 597, 10, -4 },
{ -30734, 10, -4 },
{ -14957, 10, -4 },
{ -4541, 10, -4 },
{ 14182, 10, -4 },
{ 18037, 10, -4 },
{ 23932, 10, -4 },
{ 27786, 10, -4 },
{ -1089, 10, -4 },
{ 30734, 10, -4 },
{ 7571, 10, -4 },
{ -9749, 10, -4 },
{ -45, 10, -2 },
{ -26296, 10, -4 },
{ 6797, 10, -4 },
{ -32113, 10, -4 },
{ -36778, 10, -4 },
{ -29354, 10, -4 },
{ -18078, 10, -4 },
{ 9965, 10, -4 },
{ 16209, 10, -4 },
{ 25759, 10, -4 },
{ 32003, 10, -4 },
{ 36778, 10, -4 },
{ 10671, 10, -4 },
{ 12941, 10, -4 },
{ 4471, 10, -4 },
{ -6649, 10, -4 },
{ -15119, 10, -4 },
{ -12849, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
11,
13,
13,
14,
15,
17,
19,
20,
21,
22
},
aid2 {
9,
14,
15,
2,
19,
20,
17,
18,
18,
21,
22,
24,
24
}
}
}
}
}
},
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 { 574, 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 4
},
{
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 0
},
{
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 '00000371E07B30000400000000000000000000000000000000003060
00000400000000014000001E02000000000C0AE1982632C883000400A80325725C028200002107
00088800E866980A60A2C193959D2008608600D8C8071080C00E00004020000200000000804000
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 "(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-y
l) N,N-dimethylcarbamate"
},
{
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,N-dimethylcarbamic acid
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 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 "(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiaze
pin-3-yl) N,N-dimethylcarbamate"
},
{
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 "(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-y
l) N,N-dimethylcarbamate"
},
{
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 "(7-chloranyl-1-methyl-2-oxidanylidene-5-phenyl-3H-1,4-benz
odiazepin-3-yl) N,N-dimethylcarbamate"
},
{
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,N-dimethylcarbamic acid
(7-chloro-2-keto-1-methyl-5-phenyl-3H-1,4-benzodiazepin-3-yl) 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/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10
-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PXBVEXGRHZFEOF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 28, 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 "371.1036691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H18ClN3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "371.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC(=O)N(C)C)C3=CC=CC=C3"
},
{
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 { 622, 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 "371.1036691"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}