Chemistry
Collection
8 items • Updated • 5
id int64 0 102 | image_name stringlengths 14 27 | page_image imagewidth (px) 1.02k 1.02k | description stringclasses 1
value | annotation stringlengths 103 2.8k | mol stringlengths 422 3.61k | cxsmiles_dataset stringlengths 21 227 | cxsmiles stringlengths 21 227 | cxsmiles_opt stringlengths 28 247 | keypoints null | cells listlengths 3 31 |
|---|---|---|---|---|---|---|---|---|---|---|
0 | EP14861496NWB1_40.png | <markush><cxsmi><r>R2</r>C1=CC=C(C(=O)NC2=CC=C(<r>R4</r>)C(<r>R6</r>)=C2<r>R7</r>)C(S(<r>R1</r>)=O)=C1|Sg:n:20:m:ht</cxsmi><stable>R1:(C1-C6)alkyl group<ns>R2:a halo (C1-C6) alkyl group<ns>R4:a halo (C1-C6) alkyl group<ns>m:0-2<ns>R6:a hydrogen atom<n>a halogen atom<n>a (C1-C6) alkyl group<ns>R7:a hydrogen atom<n>a hal... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 23 1 0 0
M V30 BEGIN ATOM
M V30 1 R 3.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C 0.750000 -1.299038 0.000000 0
M V30 4 C -0.750000 -1.299038 0.000000 0
M V30 5 C -0.000000 -0.... | *C1=CC=C(C(=O)NC2=CC=C(*)C(*)=C2*)C(S(*)=O)=C1 |$R2;;;;;;;;;;;;R4;;R6;;R7;;;R1;;$,Sg:n:20:m:ht:::,| | *C1=CC=C(C(=O)NC2=CC=C(*)C(*)=C2*)C(S(*)=O)=C1 |$R2;;;;;;;;;;;;R4;;R6;;R7;;;R1;;$,Sg:n:20:m:ht:::,| | <r>R2</r>C1=CC=C(C(=O)NC2=CC=C(<r>R4</r>)C(<r>R6</r>)=C2<r>R7</r>)C(S(<r>R1</r>)=O)=C1|Sg:n:20:m:ht | null | [
{
"bbox": [
0.0439453125,
0.4990234375,
0.107421875,
0.5146484375
],
"text": "wherein"
},
{
"bbox": [
0.0751953125,
0.5458984375,
0.3642578125,
0.56640625
],
"text": "R1 represents a (C1-C6)alkyl group,"
},
{
"bbox": [
0.07617... | ||
1 | US5953857_17.png | <markush><cxsmi><r>B16</r>C1=C(<r>B15</r>)C(<r>A13</r>)=C2C(=O)C(<r>B17</r>)=C(<r>B18</r>)C(<r>A14</r>)=C2C1=O</cxsmi><stable>A13:an amino group<n>a substituted or unsubstituted alkylamino group<n>a substituted or unsubstituted alkylamino group<n>a substituted or unsubstituted arylamino group<ns>A14:an amino group<n>a ... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 19 0 0 0
M V30 BEGIN ATOM
M V30 1 R 2.250000 1.299038 0.000000 0 VAL=1
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C -0.000000 0.000000 0.000000 0
M V30 4 R -0.902755 1.197929 0.000000 0 VAL=1
M V30 5 C -0.75000... | *C1=C(*)C(*)=C2C(=O)C(*)=C(*)C(*)=C2C1=O |$B16;;;B15;;A13;;;;;B17;;B18;;A14;;;$,| | *C1=C(*)C(*)=C2C(=O)C(*)=C(*)C(*)=C2C1=O |$B16;;;B15;;A13;;;;;B17;;B18;;A14;;;$,| | <r>B16</r>C1=C(<r>B15</r>)C(<r>A13</r>)=C2C(=O)C(<r>B17</r>)=C(<r>B18</r>)C(<r>A14</r>)=C2C1=O | null | [
{
"bbox": [
0.1298828125,
0.236328125,
0.1708984375,
0.265625
],
"text": "B17"
},
{
"bbox": [
0.2734375,
0.1748046875,
0.29296875,
0.197265625
],
"text": "O"
},
{
"bbox": [
0.3896484375,
0.169921875,
0.4326171875,
... | ||
2 | US6232309_16.png | <markush><cxsmi><r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9</cxsmi><stable>R3:H<n>a halogen atom</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 -1.299038 0.000000 0
M V30 2 C 3.000000 0.000000 0.000000 0
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 C 0.750000 -1.299038 0.000000 0
M V30 5 N -0.750000 -1.299038 0... | *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | <r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9 | null | [
{
"bbox": [
0.6484375,
0.16015625,
0.693359375,
0.2021484375
],
"text": "R3"
},
{
"bbox": [
0.5654296875,
0.3291015625,
0.595703125,
0.369140625
],
"text": "N"
},
{
"bbox": [
0.0419921875,
0.4794921875,
0.231445312... | ||
3 | US6344453_16.png | <markush><cxsmi><r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9</cxsmi><stable>R3:hydrogen<n>halogen</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 -1.299038 0.000000 0
M V30 2 C 3.000000 0.000000 0.000000 0
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 C 0.750000 -1.299038 0.000000 0
M V30 5 N -0.750000 -1.299038 0... | *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | *C.CCC1=CN=CC=C1 |$R3;;;;;;;;;$,m:1:7.8.9.6.4.5| | <r>R3</r>C.CCC1=CN=CC=C1|m:1:4.5.6.7.8.9 | null | [
{
"bbox": [
0.3857421875,
0.3017578125,
0.416015625,
0.3330078125
],
"text": "R3"
},
{
"bbox": [
0.328125,
0.4287109375,
0.34765625,
0.44921875
],
"text": "N"
},
{
"bbox": [
0.0439453125,
0.5517578125,
0.953125,
... | ||
4 | US6521785_11.png | <markush><cxsmi><r>R2</r>C.<r>R3</r>C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1|m:1:9.10.11.12.13.14,m:3:8.9.14.15.16.17</cxsmi><stable>R2:hydrogen<n>C1-C24 alkyl<ns>R3:hydrogen<n>C1-C24 alkyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.000000 2.598076 0.000000 0
M V30 2 S 2.250000 1.299038 0.000000 0
M V30 3 O 3.549038 0.549038 0.000000 0
M V30 4 O 1.171046 2.341084 0.000000 0
M V30 5 C 0.443315 -1.432248 0.0... | *C.*C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1 |$R2;;R3;;;;;;;;;;;;;;;$,m:1:11.10.12.9.14.13,m:3:14.15.9.8.17.16| | *C.*C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1 |$R2;;R3;;;;;;;;;;;;;;;$,m:1:11.10.12.9.14.13,m:3:14.15.9.8.17.16| | <r>R2</r>C.<r>R3</r>C.O=S(=O)(O)C1=C2C=CC=CC2=CC=C1|m:1:9.10.11.12.13.14,m:3:8.9.14.15.16.17 | null | [
{
"bbox": [
0.0908203125,
0.275390625,
0.123046875,
0.30078125
],
"text": "R2"
},
{
"bbox": [
0.09375,
0.5,
0.123046875,
0.5302734375
],
"text": "R3"
},
{
"bbox": [
0.33984375,
0.37890625,
0.36328125,
0.40332... | ||
5 | US8901170_31.png | <markush><cxsmi><r>RB</r>NC(=O)C1=C(NC(=O)C2=CC(<r>B2</r>)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(<r>B1</r>)=C1</cxsmi><stable>B1:hydrogen<n>chlorine<n>cyano<ns>B2:a bromine atom<n>CF3<ns>RB:H<n>CH3<n>CH(CH3)2</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.250000 1.299038 0.000000 0
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C 0.750000 -1.299038 0.000000 0
M V30 4 C -0.750000 -1.299038 0.000000 0
M V30 5 R -1.500000 -2.598076... | *NC(=O)C1=C(NC(=O)C2=CC(*)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(*)=C1 |$RB;;;;;;;;;;;;B2;;;;;;;;;;;;;;B1;$,| | *NC(=O)C1=C(NC(=O)C2=CC(*)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(*)=C1 |$RB;;;;;;;;;;;;B2;;;;;;;;;;;;;;B1;$,| | <r>RB</r>NC(=O)C1=C(NC(=O)C2=CC(<r>B2</r>)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(<r>B1</r>)=C1 | null | [
{
"bbox": [
0.1572265625,
0.36328125,
0.1845703125,
0.392578125
],
"text": "B1"
},
{
"bbox": [
0.4365234375,
0.4921875,
0.4560546875,
0.513671875
],
"text": "O"
},
{
"bbox": [
0.3310546875,
0.552734375,
0.3515625,
... | ||
6 | US9550902_23.png | <markush><cxsmi><r>Re</r>C(C)(C)CC|Sg:n:4:e:ht</cxsmi><stable>Re:hydrogen<n>methyl<ns>e:0-3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 3.348076 0.000000 0
M V30 2 C 0.549038 2.049038 0.000000 0
M V30 3 C 1.299038 0.750000 0.000000 0
M V30 4 C 2.598076 1.500000 0.000000 0
M V30 5 C 2.049038 -0.549038 0.000... | *C(C)(C)CC |$Re;;;;;$,Sg:n:4:e:ht:::,| | *C(C)(C)CC |$Re;;;;;$,Sg:n:4:e:ht:::,| | <r>Re</r>C(C)(C)CC|Sg:n:4:e:ht | null | [
{
"bbox": [
0.3720703125,
0.4326171875,
0.3828125,
0.443359375
],
"text": "e"
},
{
"bbox": [
0.4658203125,
0.4130859375,
0.4931640625,
0.43359375
],
"text": "Re"
},
{
"bbox": [
0.04296875,
0.5712890625,
0.955078125... | ||
7 | US10526338B2_17_c.png | <markush><cxsmi><r>R1</r>C.<r>R2</r>C.<r>R3</r>C(C)(C)C(CC(=O)O)NC1=C(F)C=<r>X</r>C(C2=CNC3=<r>Y</r>C=<r>Z</r>C=C23)=N1|m:1:23.24.25.26.27.28,m:3:14.15.17.18.19.29</cxsmi><stable>Y:N<ns>X:C<n>N<ns>Z:C<n>N<ns>R1:halogen<n>H<ns>R2:H<n>CN<ns>R3:heterocycle<n>OCH3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C -6.228036 -4.932229 0.000000 0
M V30 2 C -7.231732 -6.046946 0.000000 0
M V30 3 C -8.346449 -5.043250 0.000000 0
M V30 4 R -8.235428 -7.161663 0.000000 0 VAL=1
M V30 5 C -6.11701... | *C.*C.*C(C)(C)C(CC(=O)O)NC1=C(F)C=*C(C2=CNC3=*C=*C=C32)=N1 |$R1;;R2;;R3;;;;;;;;;;;;;;X;;;;;;Y;;Z;;;$,m:1:25.24.26.23.28.27,m:3:18.17.19.29.14.15| | *C.*C.*C(C)(C)C(CC(=O)O)NC1=C(F)C=*C(C2=CNC3=*C=*C=C32)=N1 |$R1;;R2;;R3;;;;;;;;;;;;;;X;;;;;;Y;;Z;;;$,m:1:25.24.26.23.28.27,m:3:18.17.19.29.14.15| | <r>R1</r>C.<r>R2</r>C.<r>R3</r>C(C)(C)C(CC(=O)O)NC1=C(F)C=<r>X</r>C(C2=CNC3=<r>Y</r>C=<r>Z</r>C=C23)=N1|m:1:23.24.25.26.27.28,m:3:14.15.17.18.19.29 | null | [
{
"bbox": [
0.1123046875,
0.556640625,
0.146484375,
0.5859375
],
"text": "R1"
},
{
"bbox": [
0.177734375,
0.5,
0.1982421875,
0.5263671875
],
"text": "Z"
},
{
"bbox": [
0.240234375,
0.6123046875,
0.26171875,
0... | ||
8 | WO2002010163A1_23.png | <markush><cxsmi><r>R</r>C(=O)C(<r>L</r>)<r>R1</r></cxsmi><stable>R:described hereinabove<ns>R1:described hereinabove<ns>L:halogen<n>sulfonate</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.598076 3.... | *C(=O)C(*)* |$R;;;;L;R1$,| | *C(=O)C(*)* |$R;;;;L;R1$,| | <r>R</r>C(=O)C(<r>L</r>)<r>R1</r> | null | [
{
"bbox": [
0.7705078125,
0.2890625,
0.7998046875,
0.3203125
],
"text": "R"
},
{
"bbox": [
0.822265625,
0.201171875,
0.8515625,
0.23046875
],
"text": "O"
},
{
"bbox": [
0.876953125,
0.3427734375,
0.9169921875,
... | ||
9 | WO2002010163A1_29_2.png | <markush><cxsmi><r>Z</r>C(=<r>Y</r>)SC(<r>R3</r>)(<r>R2</r>)C1=NC(<r>R1</r>)=C(<r>R</r>)O1</cxsmi><stable>R:alkyl<n>aryl<n>heteroaryl<ns>R1:hydrogen<n>alkyl<n>aryl<n>heteroaryl<ns>R2:hydrogen<n>alkyl<n>aryl<n>heteroaryl<ns>R3:hydrogen<n>alkyl<n>aryl<n>heteroaryl<ns>Y:O<n>S<n>NH<n>N-alkyl<n>N-aryl<n>N-acyl<ns>Z:hydrogen... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 14 14 0 0 0
M V30 BEGIN ATOM
M V30 1 R 6.525976 1.299038 0.000000 0 VAL=1
M V30 2 C 5.025976 1.299038 0.000000 0
M V30 3 R 4.275976 2.598076 0.000000 0 VAL=2
M V30 4 S 4.275976 0.000000 0.000000 0
M V30 5 C 2.775976 0... | *C(=*)SC(*)(*)C1=NC(*)=C(*)O1 |$Z;;Y;;;R3;R2;;;;R1;;R;$,| | *C(=*)SC(*)(*)C1=NC(*)=C(*)O1 |$Z;;Y;;;R3;R2;;;;R1;;R;$,| | <r>Z</r>C(=<r>Y</r>)SC(<r>R3</r>)(<r>R2</r>)C1=NC(<r>R1</r>)=C(<r>R</r>)O1 | null | [
{
"bbox": [
0.44140625,
0.25,
0.4638671875,
0.275390625
],
"text": "R1"
},
{
"bbox": [
0.4404296875,
0.3291015625,
0.4599609375,
0.3486328125
],
"text": "R"
},
{
"bbox": [
0.498046875,
0.267578125,
0.5126953125,
... | ||
10 | 06521785_9.png | <markush><cxsmi><r>R4</r>[N+]([H])(<r>R5</r>O[H])<r>R5</r>O[H]|Sg:n:6,7:x:ht,Sg:n:3,4:y:ht</cxsmi><stable>R4:C7-C24 alkyl<n>C2-C24 alkenyl—CH2—<ns>R5:a straight or branched chain C2-C4 alkylene<ns>x:1-50<ns>y:0-50</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 2 0 0
M V30 BEGIN ATOM
M V30 1 H 3.897114 3.750000 0.000000 0
M V30 2 O 2.598076 3.000000 0.000000 0
M V30 3 R 2.598076 1.500000 0.000000 0 VAL=2
M V30 4 N 1.299038 0.750000 0.000000 0 CHG=1 VAL=4
M V30 5 H 0.5490... | *[N+]([H])(*O[H])*O[H] |$R4;;;R5;;;R5;;$,,,Sg:n:6,7:x:ht:::,Sg:n:3,4:y:ht:::,| | *[N+]([H])(*O[H])*O[H] |$R4;;;R5;;;R5;;$,,,Sg:n:6,7:x:ht:::,Sg:n:3,4:y:ht:::,| | <r>R4</r>[N+]([H])(<r>R5</r>O[H])<r>R5</r>O[H]|Sg:n:6,7:x:ht,Sg:n:3,4:y:ht | null | [
{
"bbox": [
0.091796875,
0.2451171875,
0.1171875,
0.2705078125
],
"text": "H"
},
{
"bbox": [
0.208984375,
0.24609375,
0.259765625,
0.2763671875
],
"text": "R5O"
},
{
"bbox": [
0.271484375,
0.2626953125,
0.282226562... | ||
11 | 07083908_90_c.png | <markush><cxsmi><r>R</r>C.C1=CC2=C(C=C1)NN=N2|m:1:2.3.4.5.6.7</cxsmi><stable>R:a hydrogen atom<n>an alkyl group having 1 to 4 carbon atoms<n>an aryl group<n>a halogen atom<n>an amino group<n>a nitro group<n>an alkoxycarbonyl group<n>a substituted or non-substituted carboxy group<n>a sulfonic group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.302734 0.750000 0.000000 0
M V30 2 R 2.003696 0.000000 0.000000 0
M V30 3 N -0.620318 -0.688933 0.000000 0
M V30 4 N -0.463525 0.802850 0.000000 0
M V30 5 N 1.003696 1.114717 0... | *C.C1=CC2=C(C=C1)NN=N2 |$R;;;;;;;;;;$,m:0:6.5.4.7.2.3| | *C.C1=CC2=C(C=C1)NN=N2 |$R;;;;;;;;;;$,m:0:6.5.4.7.2.3| | <r>R</r>C.C1=CC2=C(C=C1)NN=N2|m:1:2.3.4.5.6.7 | null | [
{
"bbox": [
0.279296875,
0.3564453125,
0.296875,
0.3798828125
],
"text": "R"
},
{
"bbox": [
0.5068359375,
0.3046875,
0.525390625,
0.322265625
],
"text": "N"
},
{
"bbox": [
0.5390625,
0.244140625,
0.5595703125,
... | ||
12 | 07083908_91.png | <markush><cxsmi><r>R1</r>C(<r>R2</r>)C(<r>X</r>)C#N</cxsmi><stable>R1:a hydroxyl group<n>a metal salt of a hydroxyl group<ns>R2:an alkyl group<n>an aryl group<ns>X:an electron withdrawing group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.598076 3.... | *C(*)C(*)C#N |$R1;;R2;;X;;$,| | *C(*)C(*)C#N |$R1;;R2;;X;;$,| | <r>R1</r>C(<r>R2</r>)C(<r>X</r>)C#N | null | [
{
"bbox": [
0.1298828125,
0.27734375,
0.15234375,
0.298828125
],
"text": "X"
},
{
"bbox": [
0.25,
0.2783203125,
0.2919921875,
0.30078125
],
"text": "CN"
},
{
"bbox": [
0.119140625,
0.4091796875,
0.1484375,
0.... | ||
13 | EP1337602B1_13_c.png | <markush><cxsmi><r>R1</r>C1(C<r>X</r><r>Y</r><r>Z</r><r>M</r><r>Z'</r><r>Y'</r><r>X'</r>CC2(<r>R2</r>)COC2)COC1</cxsmi><stable>R1:straight or branched C1-C4 alkyl<n>hydrogen<ns>R2:straight or branched C1-C4 alkyl<n>hydrogen<ns>X:oxygen<n>sulfur<n>a single covalent bond<n>-O-CO-<n>-CO-O-<n>-O-CO-O-<ns>X':oxygen<n>sulfur... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 R -12.159516 -2.973929 0.000000 0 VAL=1
M V30 2 C -12.547745 -4.422818 0.000000 0
M V30 3 C -11.098856 -4.811047 0.000000 0
M V30 4 R -10.038196 -3.750387 0.000000 0 VAL=2
M V30 5 ... | *C1(C*******CC2(*)COC2)COC1 |$R1;;;X;Y;Z;M;Z';Y';X';;;R2;;;;;;$,| | *C1(C*******CC2(*)COC2)COC1 |$R1;;;X;Y;Z;M;Z';Y';X';;;R2;;;;;;$,| | <r>R1</r>C1(C<r>X</r><r>Y</r><r>Z</r><r>M</r><r>Z'</r><r>Y'</r><r>X'</r>CC2(<r>R2</r>)COC2)COC1 | null | [
{
"bbox": [
0.083984375,
0.28515625,
0.1025390625,
0.3046875
],
"text": "O"
},
{
"bbox": [
0.181640625,
0.3291015625,
0.2060546875,
0.3525390625
],
"text": "R1"
},
{
"bbox": [
0.2216796875,
0.4091796875,
0.23730468... | ||
14 | EP1337602B1_14.png | <markush><cxsmi><r>R</r>C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1|Sg:n:32:n:ht,Sg:n:11:n:ht</cxsmi><stable>R:methyl<ns>n:4-6</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 46 2 0 0
M V30 BEGIN ATOM
M V30 1 C 2.799038 -7.044229 0.000000 0
M V30 2 C 1.500000 -7.794229 0.000000 0
M V30 3 C 0.750000 -6.495191 0.000000 0
M V30 4 O 1.500000 -5.196152 0.000000 0
M V30 5 C 0.750000 -3.897114... | *C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1 |$R;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,,,Sg:n:32:n:ht:::,Sg:n:11:n:ht:::,| | *C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1 |$R;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;$,,,Sg:n:32:n:ht:::,Sg:n:11:n:ht:::,| | <r>R</r>C1=C(OC(=O)C2=CC=C(OCOCC3(C)COC3)C=C2)C=CC(OC(=O)C2=CC=C(OCOC3(C)COC3)C=C2)=C1|Sg:n:32:n:ht,Sg:n:11:n:ht | null | [
{
"bbox": [
0.0439453125,
0.41015625,
0.0595703125,
0.4296875
],
"text": "O"
},
{
"bbox": [
0.15625,
0.4560546875,
0.2578125,
0.4794921875
],
"text": "O(CH2)nO"
},
{
"bbox": [
0.4140625,
0.421875,
0.431640625,
... | ||
15 | EP12764969NWB2_43.png | <markush><cxsmi><r>R1</r><r>R2</r>OOP(=O)(O<r>M1</r>)O<r>M2</r>|Sg:n:1,2:n:ht</cxsmi><stable>R1:a hydrocarbon group<ns>R2:a hydrocarbon group<ns>M1:an alkali metal<ns>M2:an alkali metal<n>a hydrogen atom<n>a hydrocarbon group<n>a hydrocarbon group containing an oxygen atom(s)<ns>n:1-</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 9 1 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 O 1.299038 0.750000 0.000000 0
M V30 3 P 2.598076 -0.000000 0.000000 0
M V30 4 O 3.897114 -0.750000 0.000000 0
M V30 5 O 1.848076 -1.299... | **OOP(=O)(O*)O* |$R1;R2;;;;;;M1;;M2$,Sg:n:1,2:n:ht:::,| | **OOP(=O)(O*)O* |$R1;R2;;;;;;M1;;M2$,Sg:n:1,2:n:ht:::,| | <r>R1</r><r>R2</r>OOP(=O)(O<r>M1</r>)O<r>M2</r>|Sg:n:1,2:n:ht | null | [
{
"bbox": [
0.236328125,
0.41015625,
0.2666015625,
0.4365234375
],
"text": "R1"
},
{
"bbox": [
0.2998046875,
0.4091796875,
0.3271484375,
0.435546875
],
"text": "R2"
},
{
"bbox": [
0.349609375,
0.4130859375,
0.36718... | ||
16 | EP14750931NWB1_98.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alk... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.29903... | *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:16.17.12.18.11.19,m:3:18.11.19.16.17.12| | *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:16.17.12.18.11.19,m:3:18.11.19.16.17.12| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=C3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19 | null | [
{
"bbox": [
0.353515625,
0.4208984375,
0.3740234375,
0.443359375
],
"text": "Rd"
},
{
"bbox": [
0.375,
0.3837890625,
0.3974609375,
0.404296875
],
"text": "Rc"
},
{
"bbox": [
0.4052734375,
0.4482421875,
0.416015625,... | ||
17 | EP14750931NWB1_99.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alk... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.29903... | *C.*C.*C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.15.12,m:3:14.13.15.12.11.16| | *C.*C.*C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.15.12,m:3:14.13.15.12.11.16| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CC=N3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16 | null | [
{
"bbox": [
0.349609375,
0.4189453125,
0.373046875,
0.439453125
],
"text": "Rd"
},
{
"bbox": [
0.3701171875,
0.453125,
0.3916015625,
0.474609375
],
"text": "Rc"
},
{
"bbox": [
0.4013671875,
0.3916015625,
0.41601562... | ||
18 | EP14750931NWB1_99_2.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alk... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.29903... | *C.*C.*C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.12.15,m:3:14.13.12.15.11.16| | *C.*C.*C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.16.14.13.12.15,m:3:14.13.12.15.11.16| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=CN=C3)C=C2O)C=C1|m:1:11.12.13.14.15.16,m:3:11.12.13.14.15.16 | null | [
{
"bbox": [
0.373046875,
0.3798828125,
0.3916015625,
0.3974609375
],
"text": "Rd"
},
{
"bbox": [
0.3701171875,
0.4072265625,
0.380859375,
0.4208984375
],
"text": "N"
},
{
"bbox": [
0.359375,
0.453125,
0.3798828125,... | ||
19 | EP14750931NWB1_100.png | <markush><cxsmi><r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19</cxsmi><stable>Rc:hydrogen<n>cyano<n>halogen<n>hydroxy<n>C1-C4alkyl<n>C2-C4alkenyl<n>C2-C4alkynyl<n>C1-C4alkoxy<n>C3-C7cycloalkyl<n>heterocyclyl<n>heteroaryl<n>heterocyclyl C1-C4alkyl<n>C1-C4alk... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 22 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.750000 -3.897114 0.000000 0
M V30 2 C 0.488429 -0.681071 0.000000 0
M V30 3 C 0.844211 -0.729312 0.000000 0
M V30 4 C -0.000000 -0.000000 0.000000 0
M V30 5 C 0.750000 -1.29903... | *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.19.17.12.16.18,m:3:17.12.16.18.11.19| | *C.*C.*C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1 |$Rd;;Rc;;B;;;;;;;;;;;;;;;;;$,m:1:11.19.17.12.16.18,m:3:17.12.16.18.11.19| | <r>Rd</r>C.<r>Rc</r>C.<r>B</r>C1=NN=C(C2=CC3=C(C=C2O)N=CC=N3)C=C1|m:1:11.12.16.17.18.19,m:3:11.12.16.17.18.19 | null | [
{
"bbox": [
0.353515625,
0.388671875,
0.3779296875,
0.40234375
],
"text": "Rd"
},
{
"bbox": [
0.3896484375,
0.3935546875,
0.40234375,
0.4091796875
],
"text": "N"
},
{
"bbox": [
0.353515625,
0.4560546875,
0.37597656... | ||
20 | US6239192_9.png | <markush><cxsmi><r>R3</r>C.<r>R4</r>C.<r>R2</r>C1=CC=CC(<r>R1</r>)=C1C(=O)NC(=O)NC1=CC=CC=C1|m:1:18.19.20.21.22.23,m:3:18.19.20.21.22.23</cxsmi><stable>R1:halogen<ns>R2:hydrogen<n>halogen<ns>R3:hydrogen<n>halogen<n>C1-4-alkyl<ns>R4:halogen<n>1-5-halogeno-C1-4-alkyl<n>C1-4-alkoxy<n>1-5-halogeno-C1-4-alkoxy<n>C1-4-alkylt... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.299038 0.750000 0.000000 0
M V30 2 R 4.000000 0.000000 0.000000 0 VAL=1
M V30 3 C 7.598076 0.750000 0.000000 0
M V30 4 R 6.299038 0.000000 0.000000 0 VAL=1
M V30 5 R 3.000000 0... | *C.*C.*C1=CC=CC(*)=C1C(=O)NC(=O)NC1=CC=CC=C1 |$R3;;R4;;R2;;;;;;R1;;;;;;;;;;;;;$,m:1:19.20.18.21.23.22,m:3:18.21.23.22.19.20| | *C.*C.*C1=CC=CC(*)=C1C(=O)NC(=O)NC1=CC=CC=C1 |$R3;;R4;;R2;;;;;;R1;;;;;;;;;;;;;$,m:1:19.20.18.21.23.22,m:3:18.21.23.22.19.20| | <r>R3</r>C.<r>R4</r>C.<r>R2</r>C1=CC=CC(<r>R1</r>)=C1C(=O)NC(=O)NC1=CC=CC=C1|m:1:18.19.20.21.22.23,m:3:18.19.20.21.22.23 | null | [
{
"bbox": [
0.26953125,
0.0439453125,
0.296875,
0.068359375
],
"text": "R1"
},
{
"bbox": [
0.26953125,
0.2646484375,
0.2998046875,
0.2939453125
],
"text": "R2"
},
{
"bbox": [
0.3330078125,
0.1591796875,
0.372070312... | ||
21 | US6495573_10.png | <markush><cxsmi><r>R4</r>C.<r>R5</r>C.<r>R1</r>C(<r>R2</r>)=CC1C(C(=O)OC(<r>R3</r>)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C|m:1:15.16.17.18.19.27,m:3:21.22.23.24.25.26</cxsmi><stable>R1:hydrogen<n>halogen<n>halogen-substituted alkyl<n>halogen-substituted phenyl<ns>R2:hydrogen<n>halogen<n>halogen-substituted alkyl<n>halogen-sub... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.026250 -4.907587 0.000000 0
M V30 2 C 6.549038 -4.647114 0.000000 0
M V30 3 C 6.036008 -6.056653 0.000000 0
M V30 4 C 6.549038 -3.147114 0.000000 0
M V30 5 C 7.299038 -1.848076... | *C.*C.*C(*)=CC1C(C(=O)OC(*)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C |$R4;;R5;;R1;;R2;;;;;;;;R3;;;;;;;;;;;;;;;;$,m:1:15.16.17.27.18.19,m:3:22.21.23.24.25.26| | *C.*C.*C(*)=CC1C(C(=O)OC(*)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C |$R4;;R5;;R1;;R2;;;;;;;;R3;;;;;;;;;;;;;;;;$,m:1:15.16.17.27.18.19,m:3:22.21.23.24.25.26| | <r>R4</r>C.<r>R5</r>C.<r>R1</r>C(<r>R2</r>)=CC1C(C(=O)OC(<r>R3</r>)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C|m:1:15.16.17.18.19.27,m:3:21.22.23.24.25.26 | null | [
{
"bbox": [
0.099609375,
0.28125,
0.1279296875,
0.3076171875
],
"text": "R1"
},
{
"bbox": [
0.0966796875,
0.396484375,
0.1318359375,
0.4267578125
],
"text": "R2"
},
{
"bbox": [
0.3359375,
0.345703125,
0.3935546875,... | ||
22 | US6538013_36_c.png | <markush><cxsmi><r>Y</r>/<r>X</r>=C(\N(<r>R1</r>)<r>T</r>)N(<r>U</r>)C(=O)OC(<r>R2</r>)(<r>R2'</r>)OC(<r>R</r>)=O</cxsmi><stable>R1:pyridyl-substituted C1-C6alkyl<ns>X:CH<ns>Y:NO2<ns>T:hydrogen<n>C1-C6alkyl<ns>U:hydrogen<n>C1-C6alkyl<ns>R2:hydrogen<n>C1-C6alkyl<ns>R2':hydrogen<n>C1-C6alkyl<ns>R:C1-C20alkyl</stable></ma... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 0 0 0
M V30 BEGIN ATOM
M V30 1 R -0.750000 -1.299038 0.000000 0 VAL=1
M V30 2 R 0.000000 0.000000 0.000000 0 VAL=3
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 N 2.250000 -1.299038 0.000000 0
M V30 5 R 3.75000... | */*=C(\N(*)*)N(*)C(=O)OC(*)(*)OC(*)=O |$Y;X;;;R1;T;;U;;;;;R2;R2';;;R;$,| | */*=C(\N(*)*)N(*)C(=O)OC(*)(*)OC(*)=O |$Y;X;;;R1;T;;U;;;;;R2;R2';;;R;$,| | <r>Y</r>/<r>X</r>=C(\N(<r>R1</r>)<r>T</r>)N(<r>U</r>)C(=O)OC(<r>R2</r>)(<r>R2'</r>)OC(<r>R</r>)=O | null | [
{
"bbox": [
0.2529296875,
0.125,
0.27734375,
0.1474609375
],
"text": "R1"
},
{
"bbox": [
0.310546875,
0.15234375,
0.3291015625,
0.173828125
],
"text": "N"
},
{
"bbox": [
0.3134765625,
0.20703125,
0.3291015625,
... | ||
23 | US6995262_37_c.png | <markush><cxsmi><r>R</r><r>A</r>N<r>Y</r>CC|Sg:n:4:n:ht</cxsmi><stable>n:1-9<ns>Y:C=O<n>—SO2<ns>A:C=O<n>—SO2<ns>R:an optionally substituted alkyl or aryl radical</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.495191 0.750000 0.000000 0
M V30 2 C 5.196152 -0.000000 0.000000 0
M V30 3 R 3.897114 0.750000 0.000000 0 VAL=2
M V30 4 N 2.598076 -0.000000 0.000000 0
M V30 5 R 1.299038 0.75000... | **N*CC |$R;A;;Y;;$,Sg:n:4:n:ht:::,| | **N*CC |$R;A;;Y;;$,Sg:n:4:n:ht:::,| | <r>R</r><r>A</r>N<r>Y</r>CC|Sg:n:4:n:ht | null | [
{
"bbox": [
0.443359375,
0.279296875,
0.4560546875,
0.2978515625
],
"text": "n"
},
{
"bbox": [
0.4580078125,
0.318359375,
0.4775390625,
0.3427734375
],
"text": "Y"
},
{
"bbox": [
0.517578125,
0.2607421875,
0.535156... | ||
24 | US7847043B2_22.png | <markush><cxsmi><r>R1</r>[Bi](<r>R2</r>)C(<r>R3</r>)(<r>R4</r>)<r>R5</r></cxsmi><stable>R1:C1-C8 alkyl<n>aryl<n>substituted aryl<n>an aromatic heterocyclic group<ns>R2:C1-C8 alkyl<n>aryl<n>substituted aryl<n>an aromatic heterocyclic group<ns>R3:hydrogen atom<n>C1-C8 alkyl<ns>R4:hydrogen atom<n>C1-C8 alkyl<ns>R5:aryl<n>... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.79... | *[Bi](*)C(*)(*)* |$R1;;R2;;R3;R4;R5$,| | *[Bi](*)C(*)(*)* |$R1;;R2;;R3;R4;R5$,| | <r>R1</r>[Bi](<r>R2</r>)C(<r>R3</r>)(<r>R4</r>)<r>R5</r> | null | [
{
"bbox": [
0.349609375,
0.3330078125,
0.3798828125,
0.3642578125
],
"text": "R4"
},
{
"bbox": [
0.4248046875,
0.263671875,
0.4541015625,
0.2900390625
],
"text": "R3"
},
{
"bbox": [
0.423828125,
0.40234375,
0.45410... | ||
25 | US7847043B2_22_2.png | <markush><cxsmi><r>Z</r>[Bi](<r>R1</r>)<r>R2</r></cxsmi><stable>R1:as defined above<ns>R2:as defined above<ns>Z:a halogen atom<n>alkali metal</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 R 1.299038 2.250000 0.000000 0 VAL=1
M V30 EN... | *[Bi](*)* |$Z;;R1;R2$,| | *[Bi](*)* |$Z;;R1;R2$,| | <r>Z</r>[Bi](<r>R1</r>)<r>R2</r> | null | [
{
"bbox": [
0.3837890625,
0.4052734375,
0.4072265625,
0.43359375
],
"text": "Z"
},
{
"bbox": [
0.4560546875,
0.4072265625,
0.4814453125,
0.4296875
],
"text": "Bi"
},
{
"bbox": [
0.5029296875,
0.33984375,
0.53515625... | ||
26 | US8076430B2_12_c.png | <markush><cxsmi><r>R1</r>[Bi](<r>R2</r>)<r>R3</r></cxsmi><stable>R1:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>a group represented by the formula (2)<ns>R2:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<n>a group rep... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 R 1.299038 2.250000 0.000000 0 VAL=1
M V30 EN... | *[Bi](*)* |$R1;;R2;R3$,| | *[Bi](*)* |$R1;;R2;R3$,| | <r>R1</r>[Bi](<r>R2</r>)<r>R3</r> | null | [
{
"bbox": [
0.408203125,
0.3408203125,
0.435546875,
0.3662109375
],
"text": "R3"
},
{
"bbox": [
0.4794921875,
0.34375,
0.5087890625,
0.369140625
],
"text": "Bi"
},
{
"bbox": [
0.5263671875,
0.283203125,
0.555664062... | ||
27 | US8076430B2_13.png | <markush><cxsmi><r>R7</r>C1=C(<r>R6</r>)C(<r>R5</r>)=C(SC)C(<r>R4</r>)=C1<r>R8</r></cxsmi><stable>R4:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R5:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R6:a hydrogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 1.299038 0.000000 0
M V30 2 S 2.250000 1.299038 0.000000 0
M V30 3 C 0.800000 0.000000 0.000000 0
M V30 4 C 0.350000 -0.606218 0.000000 0
M V30 5 R -1.042046 1.078954 0.... | *C1=C(*)C(*)=C(SC)C(*)=C1* |$R7;;;R6;;R5;;;;;R4;;R8$,| | *C1=C(*)C(*)=C(SC)C(*)=C1* |$R7;;;R6;;R5;;;;;R4;;R8$,| | <r>R7</r>C1=C(<r>R6</r>)C(<r>R5</r>)=C(SC)C(<r>R4</r>)=C1<r>R8</r> | null | [
{
"bbox": [
0.3642578125,
0.365234375,
0.380859375,
0.3896484375
],
"text": "S"
},
{
"bbox": [
0.4248046875,
0.240234375,
0.4599609375,
0.26953125
],
"text": "R5"
},
{
"bbox": [
0.5595703125,
0.240234375,
0.5927734... | ||
28 | US8076430B2_13_2.png | <markush><cxsmi><r>X</r>[Bi](<r>X</r>)<r>X</r></cxsmi><stable>X:halogen atom<n>a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 4 3 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 R 1.299038 2.250000 0.000000 0 VAL=1
M V30 EN... | *[Bi](*)* |$X;;X;X$,| | *[Bi](*)* |$X;;X;X$,| | <r>X</r>[Bi](<r>X</r>)<r>X</r> | null | [
{
"bbox": [
0.4091796875,
0.3876953125,
0.43359375,
0.4169921875
],
"text": "X"
},
{
"bbox": [
0.4833984375,
0.392578125,
0.5107421875,
0.4169921875
],
"text": "Bi"
},
{
"bbox": [
0.529296875,
0.3310546875,
0.55078... | ||
29 | US8076430B2_13_4.png | <markush><cxsmi><r>R10</r>[Bi](<r>R11</r>)C(<r>R12</r>)(<r>R13</r>)<r>R14</r></cxsmi><stable>R10:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<ns>R11:a C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<ns>R12:a hydrogen atom<n... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 Bi 1.299038 0.750000 0.000000 0 VAL=3
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.79... | *[Bi](*)C(*)(*)* |$R10;;R11;;R12;R13;R14$,| | *[Bi](*)C(*)(*)* |$R10;;R11;;R12;R13;R14$,| | <r>R10</r>[Bi](<r>R11</r>)C(<r>R12</r>)(<r>R13</r>)<r>R14</r> | null | [
{
"bbox": [
0.3603515625,
0.3369140625,
0.4033203125,
0.365234375
],
"text": "R13"
},
{
"bbox": [
0.3935546875,
0.3623046875,
0.439453125,
0.39453125
],
"text": "R12"
},
{
"bbox": [
0.4287109375,
0.23828125,
0.4716... | ||
30 | US8076430B2_13_5.png | <markush><cxsmi><r>R15</r>[Te]C(<r>R12</r>)(<r>R13</r>)<r>R14</r></cxsmi><stable>R15:C1-C8 alkyl group<n>an aryl group<n>a substituted aryl group<n>an aromatic heterocyclic group<ns>R12:a hydrogen atom<n>a C1-C8 alkyl group<ns>R13:a hydrogen atom<n>a C1-C8 alkyl group<ns>R14:an aryl group<n>a substituted aryl group<n>a... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 1.500000 0.000000 0 VAL=1
M V30 4 R 2.049038 -0.549038 0.000000 0 VAL=1
M V30 5 Te 0.54... | *[Te]C(*)(*)* |$R15;;;R12;R13;R14$,| | *[Te]C(*)(*)* |$R15;;;R12;R13;R14$,| | <r>R15</r>[Te]C(<r>R12</r>)(<r>R13</r>)<r>R14</r> | null | [
{
"bbox": [
0.369140625,
0.365234375,
0.4091796875,
0.3916015625
],
"text": "R13"
},
{
"bbox": [
0.435546875,
0.2607421875,
0.4775390625,
0.2890625
],
"text": "R14"
},
{
"bbox": [
0.3994140625,
0.3896484375,
0.4453... | ||
31 | US20060078834A1_26_c.png | <markush><cxsmi><r>A12</r>C1=CC(=C(<r>R11</r>)C2=C([O-])C(=C(<r>Q11</r>)<r>R12</r>)C2=O)C=C(<r>A11</r>)<r>Z11</r>1</cxsmi><stable>R11:a hydrogen atom<n>a substituent<ns>R12:a hydrogen atom<n>a substituent<ns>Z11:O<n>S<n>N—R1<n>Se<n>Te<ns>Q11:a 6-membered heteocyclic group<ns>A11:a substituent<ns>A12:a substituent</stab... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 O 3.361771 2.747927 0.000000 0 CHG=-1 VAL=1
M V30 2 C 3.018006 0.031188 0.000000 0
M V30 3 C 3.350000 0.606218 0.000000 0
M V30 4 C 2.250000 -1.299038 0.000000 0
M V30 5 R 2.836059... | *C1=CC(=C(*)C2=C([O-])C(=C(*)*)C2=O)C=C(*)*1 |$A12;;;;;R11;;;;;;Q11;R12;;;;;A11;Z11$,| | *C1=CC(=C(*)C2=C([O-])C(=C(*)*)C2=O)C=C(*)*1 |$A12;;;;;R11;;;;;;Q11;R12;;;;;A11;Z11$,| | <r>A12</r>C1=CC(=C(<r>R11</r>)C2=C([O-])C(=C(<r>Q11</r>)<r>R12</r>)C2=O)C=C(<r>A11</r>)<r>Z11</r>1 | null | [
{
"bbox": [
0.1953125,
0.1796875,
0.2373046875,
0.2109375
],
"text": "A11"
},
{
"bbox": [
0.1953125,
0.296875,
0.236328125,
0.3349609375
],
"text": "Z11"
},
{
"bbox": [
0.1884765625,
0.423828125,
0.2373046875,
... | ||
32 | US20060078834A1_28.png | <markush><cxsmi><r>R31</r>C1=C/C(=C(\<r>R11</r>)C2=C([O-])/C(=C(\<r>R12</r>)C3=CC(C4=CC=C(<r>X1</r>)C(<r>X2</r>)=C4)=[O+]C(<r>R31</r>)=C3)C2=O)C=C(C2=CC(<r>X2</r>)=C(<r>X1</r>)C=C2)O1</cxsmi><stable>R11:the same as in Formula (1)<ns>R12:the same as in Formula (1)<ns>X1:a halogen atom<ns>X2:a halogen atom<ns>R31:alkyl g... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 44 0 0 0
M V30 BEGIN ATOM
M V30 1 O 1.975143 1.928650 0.000000 0 CHG=-1 VAL=1
M V30 2 C 2.611771 1.448889 0.000000 0
M V30 3 C 3.000000 -0.000000 0.000000 0
M V30 4 C 2.250000 -1.299038 0.000000 0
M V30 5 R 3.29204... | *C1=C/C(=C(\*)C2=C([O-])/C(=C(\*)C3=CC(C4=CC=C(*)C(*)=C4)=[O+]C(*)=C3)C2=O)C=C(C2=CC(*)=C(*)C=C2)O1 |$R31;;;;;R11;;;;;;R12;;;;;;;;X1;;X2;;;;R31;;;;;;;;;X2;;X1;;;$,| | *C1=C/C(=C(\*)C2=C([O-])/C(=C(\*)C3=CC(C4=CC=C(*)C(*)=C4)=[O+]C(*)=C3)C2=O)C=C(C2=CC(*)=C(*)C=C2)O1 |$R31;;;;;R11;;;;;;R12;;;;;;;;X1;;X2;;;;R31;;;;;;;;;X2;;X1;;;$,| | <r>R31</r>C1=C/C(=C(\<r>R11</r>)C2=C([O-])/C(=C(\<r>R12</r>)C3=CC(C4=CC=C(<r>X1</r>)C(<r>X2</r>)=C4)=[O+]C(<r>R31</r>)=C3)C2=O)C=C(C2=CC(<r>X2</r>)=C(<r>X1</r>)C=C2)O1 | null | [
{
"bbox": [
0.0439453125,
0.1552734375,
0.07421875,
0.181640625
],
"text": "X1"
},
{
"bbox": [
0.1806640625,
0.1572265625,
0.2158203125,
0.18359375
],
"text": "X2"
},
{
"bbox": [
0.1494140625,
0.4541015625,
0.16894... | ||
33 | US20110217348A1_18.png | <markush><cxsmi><r>R2</r>C=C(<r>R1</r>)C(=O)O<r>R3</r></cxsmi><stable>R1:C1-to C10-alkyl<n>H<ns>R2:C1-to C10-alkyl<n>H<ns>R3:C1-to C10-alkyl<n>H</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 7 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 C 2.598076 -0.000000 0.000000 0
M V30 4 R 3.897114 0.750000 0.000000 0 VAL=1
M V30 5 C 1.299038 2.... | *C=C(*)C(=O)O* |$R2;;;R1;;;;R3$,| | *C=C(*)C(=O)O* |$R2;;;R1;;;;R3$,| | <r>R2</r>C=C(<r>R1</r>)C(=O)O<r>R3</r> | null | [
{
"bbox": [
0.083984375,
0.3291015625,
0.1142578125,
0.3583984375
],
"text": "R2"
},
{
"bbox": [
0.1875,
0.2734375,
0.2099609375,
0.29296875
],
"text": "O"
},
{
"bbox": [
0.2939453125,
0.32421875,
0.349609375,
... | ||
34 | US20110217348A1_18_2.png | <markush><cxsmi>C<r>R4</r>C1C(=O)C(<r>R4</r>C)C(=O)C(<r>R4</r>C)C1=O|Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht</cxsmi><stable>R4:an alkylene or arylene residue</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.750000 -1.299038 0.000000 0
M V30 2 R 3.000000 0.000000 0.000000 0 VAL=2
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 C 0.750000 -1.299038 0.000000 0
M V30 5 O 1.500000 -2.59... | C*C1C(=O)C(*C)C(=O)C(*C)C1=O |$;R4;;;;;R4;;;;;R4;;;$,Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht:::,| | C*C1C(=O)C(*C)C(=O)C(*C)C1=O |$;R4;;;;;R4;;;;;R4;;;$,Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht:::,| | C<r>R4</r>C1C(=O)C(<r>R4</r>C)C(=O)C(<r>R4</r>C)C1=O|Sg:n:1,2,3,5,8,10,13,4,6,9,7,11,14: :ht | null | [
{
"bbox": [
0.1455078125,
0.529296875,
0.1845703125,
0.5625
],
"text": "R4"
},
{
"bbox": [
0.140625,
0.3525390625,
0.169921875,
0.3818359375
],
"text": "O"
},
{
"bbox": [
0.2998046875,
0.2568359375,
0.3427734375,
... | ||
35 | US20200041896A1_18.png | <markush><cxsmi><r>R32</r>O[Sn](<r>L</r>[Sn](O<r>R35</r>)(OC(<r>R34</r>)=O)OC(<r>R36</r>)=O)(OC(<r>R31</r>)=O)OC(<r>R33</r>)=O</cxsmi><stable>R31:a substituted or unsubstituted C1 to C10 alkyl group<n>a substituted or unsubstituted C3 to C20 cycloalkyll group<n>a substituted or unsubstituted C2 to C8 alkenyl group<n>a ... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 22 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.299038 2.250000 0.000000 0 VAL=1
M V30 2 C -0.000000 3.000000 0.000000 0
M V30 3 O -0.000000 4.500000 0.000000 0
M V30 4 O 1.299038 2.250000 0.000000 0
M V30 5 Sn 2.598076 3.0... | *O[Sn](*[Sn](O*)(OC(*)=O)OC(*)=O)(OC(*)=O)OC(*)=O |$R32;;;L;;;R35;;;R34;;;;R36;;;;R31;;;;R33;$,| | *O[Sn](*[Sn](O*)(OC(*)=O)OC(*)=O)(OC(*)=O)OC(*)=O |$R32;;;L;;;R35;;;R34;;;;R36;;;;R31;;;;R33;$,| | <r>R32</r>O[Sn](<r>L</r>[Sn](O<r>R35</r>)(OC(<r>R34</r>)=O)OC(<r>R36</r>)=O)(OC(<r>R31</r>)=O)OC(<r>R33</r>)=O | null | [
{
"bbox": [
0.1513671875,
0.13671875,
0.1884765625,
0.166015625
],
"text": "R31"
},
{
"bbox": [
0.212890625,
0.0498046875,
0.2353515625,
0.068359375
],
"text": "O"
},
{
"bbox": [
0.26953125,
0.1416015625,
0.2880859... | ||
36 | WO2000004894A2_34.png | <markush><cxsmi><r>M</r>OC(=O)CCC(NC(=O)CC(<r>R</r>)(<r>R1</r>)<r>R2</r>)C(N)=O|Sg:n:10:n:ht</cxsmi><stable>R:H<n>lower alkoxy (C1-6)<n>lower alkyl (C1-6)<ns>R1:H<n>lower alkoxy (C1-6)<n>lower alkyl (C1-6)<ns>R2:Formula II</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 17 1 0 0
M V30 BEGIN ATOM
M V30 1 N 9.093267 0.750000 0.000000 0
M V30 2 C 7.794229 -0.000000 0.000000 0
M V30 3 O 7.794229 -1.500000 0.000000 0
M V30 4 C 6.495191 0.750000 0.000000 0
M V30 5 C 5.196152 -0.000000 0... | *OC(=O)CCC(NC(=O)CC(*)(*)*)C(N)=O |$M;;;;;;;;;;;;R;R1;R2;;;$,Sg:n:10:n:ht:::,| | *OC(=O)CCC(NC(=O)CC(*)(*)*)C(N)=O |$M;;;;;;;;;;;;R;R1;R2;;;$,Sg:n:10:n:ht:::,| | <r>M</r>OC(=O)CCC(NC(=O)CC(<r>R</r>)(<r>R1</r>)<r>R2</r>)C(N)=O|Sg:n:10:n:ht | null | [
{
"bbox": [
0.109375,
0.41796875,
0.134765625,
0.4443359375
],
"text": "R2"
},
{
"bbox": [
0.19140625,
0.34375,
0.2109375,
0.3681640625
],
"text": "R"
},
{
"bbox": [
0.193359375,
0.48828125,
0.21875,
0.522460... | ||
37 | WO2020146194A1_22_c.png | <markush><cxsmi><r>R1</r>C1=NO<r>X</r>=C1C(=O)N[C@H](C1=CN2N=CC(C(<r>R2</r>)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1</cxsmi><stable>X:CH<n>N<ns>R1:-CH3<n>-CH2F<n>-CHF2<n>-CF3<n>-CH2CH3<n>-CH2CF3<n>-CH(CH3)2<n>-CH2CHF2<n>-CH2CH2F<n>-CF(CH3)2<n>-CF2CH3<n>-OCH3<ns>R2:-H<n>-CH2OCH3</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 39 43 0 0 0
M V30 BEGIN ATOM
M V30 1 F 7.735314 -0.084720 0.000000 0
M V30 2 C 6.521788 -0.966398 0.000000 0
M V30 3 F 7.403466 -2.179924 0.000000 0
M V30 4 F 5.640110 0.247127 0.000000 0
M V30 5 C 5.308263 -1.848076 ... | *C1=NO*=C1C(=O)N[C@H](C1=CN2N=CC(C(*)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1 |$R1;;;;X;;;;;;;;;;;;;R2;;;;;;;;;;;;;;;;;;;;;$,| | *C1=NO*=C1C(=O)N[C@H](C1=CN2N=CC(C(*)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1 |$R1;;;;X;;;;;;;;;;;;;R2;;;;;;;;;;;;;;;;;;;;;$,| | <r>R1</r>C1=NO<r>X</r>=C1C(=O)N[C@H](C1=CN2N=CC(C(<r>R2</r>)N3C[C@@H](C(F)(F)F)NC3=O)=CC2=N1)C1CCC(F)(F)CC1 | null | [
{
"bbox": [
0.2177734375,
0.22265625,
0.234375,
0.244140625
],
"text": "O"
},
{
"bbox": [
0.244140625,
0.1875,
0.259765625,
0.2060546875
],
"text": "N"
},
{
"bbox": [
0.326171875,
0.158203125,
0.349609375,
0.... | ||
38 | US6239192_9_2.png | <markush><cxsmi><r>R1</r>NC1=NC(N<r>R2</r>)=NC(N<r>R3</r>)=N1</cxsmi><stable>R1:cyclopropyl<n>isopropyl<ns>R2:hydrogen<n>halogen<n>C1-C12-alkylcarbonyl<n>cyclopropylcarbonyl<n>C1-C12-alkylcarbamoyl<n>C1-C12-alkylthiocarbamoyl<n>C2-C6-alkenylcarbamoyl<ns>R3:hydrogen<n>C1-C12-alkyl<n>cyclopropyl<n>C2-C6-alkenyl<n>C1-C12-... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 R 3.750000 -1.299038 0.000000 0 VAL=1
M V30 2 N 3.000000 0.000000 0.000000 0
M V30 3 C 1.500000 0.000000 0.000000 0
M V30 4 N 0.750000 -1.299038 0.000000 0
M V30 5 C -0.750000 -1.2... | *NC1=NC(N*)=NC(N*)=N1 |$R1;;;;;;R2;;;;R3;$,| | *NC1=NC(N*)=NC(N*)=N1 |$R1;;;;;;R2;;;;R3;$,| | <r>R1</r>NC1=NC(N<r>R2</r>)=NC(N<r>R3</r>)=N1 | null | [
{
"bbox": [
0.1298828125,
0.3505859375,
0.1591796875,
0.37890625
],
"text": "R2"
},
{
"bbox": [
0.205078125,
0.3466796875,
0.2490234375,
0.3720703125
],
"text": "N"
},
{
"bbox": [
0.2626953125,
0.248046875,
0.28613... | ||
39 | US6444415_41.png | <markush><cxsmi><r>R''</r>C1=CC(<r>R'</r>)=C(O)C(C(<r>R</r>)C2=C(O)C(<r>R'</r>)=CC(<r>R''</r>)=C2)=C1</cxsmi><stable>R:a hydrogen atom<n>an alkyl group having from 1 to 10 carbon atoms<ns>R':an alkyl group having from 1 to 5 carbon atoms<ns>R'':an alkyl group having from 1 to 5 carbon atoms</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 21 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.402755 1.197929 0.000000 0
M V30 2 C 0.800000 0.000000 0.000000 0
M V30 3 C 0.350000 -0.606218 0.000000 0
M V30 4 C -0.400000 -0.692820 0.000000 0
M V30 5 C -0.700000 0.000000 ... | *C1=CC(*)=C(O)C(C(*)C2=C(O)C(*)=CC(*)=C2)=C1 |$R'';;;;R';;;;;R;;;;;R';;;R'';;$,| | *C1=CC(*)=C(O)C(C(*)C2=C(O)C(*)=CC(*)=C2)=C1 |$R'';;;;R';;;;;R;;;;;R';;;R'';;$,| | <r>R''</r>C1=CC(<r>R'</r>)=C(O)C(C(<r>R</r>)C2=C(O)C(<r>R'</r>)=CC(<r>R''</r>)=C2)=C1 | null | [
{
"bbox": [
0.158203125,
0.3203125,
0.1826171875,
0.34375
],
"text": "R'"
},
{
"bbox": [
0.2763671875,
0.2568359375,
0.3193359375,
0.27734375
],
"text": "O"
},
{
"bbox": [
0.27734375,
0.5224609375,
0.30859375,
... | ||
40 | US6538013_36.png | <markush><cxsmi><r>R</r>C(=O)OC(<r>R2'</r>)(<r>R2</r>)OC(=O)N(<r>U</r>)/C(=C/N(=O)=O)N(<r>T</r>)<r>R1</r></cxsmi><stable>R:C1-C20alkyl<ns>T:hydrogen<n>methyl<n>ethyl<ns>U:hydrogen<n>methyl<n>ethyl<ns>R2:hydrogen<n>C1-C6alkyl<ns>R2':hydrogen<n>C1-C6alkyl</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 19 0 0 0
M V30 BEGIN ATOM
M V30 1 R -2.250000 1.299038 0.000000 0 VAL=1
M V30 2 N -0.750000 1.299038 0.000000 0
M V30 3 R 0.000000 2.598076 0.000000 0 VAL=1
M V30 4 C 0.000000 0.000000 0.000000 0
M V30 5 C 1.500000... | *C(=O)OC(*)(*)OC(=O)N(*)/C(=C/N(=O)=O)N(*)* |$R;;;;;R2';R2;;;;;U;;;;;;;T;R1$,| | *C(=O)OC(*)(*)OC(=O)N(*)/C(=C/N(=O)=O)N(*)* |$R;;;;;R2';R2;;;;;U;;;;;;;T;R1$,| | <r>R</r>C(=O)OC(<r>R2'</r>)(<r>R2</r>)OC(=O)N(<r>U</r>)/C(=C/N(=O)=O)N(<r>T</r>)<r>R1</r> | null | [
{
"bbox": [
0.2578125,
0.041015625,
0.30859375,
0.064453125
],
"text": "O2N"
},
{
"bbox": [
0.2255859375,
0.130859375,
0.2509765625,
0.16015625
],
"text": "R1"
},
{
"bbox": [
0.2890625,
0.1640625,
0.30859375,
... | ||
41 | US8076430B2_13_3.png | <markush><cxsmi><r>Y</r>SC1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)C(<r>R8</r>)=C1<r>R4</r></cxsmi><stable>Y:hydrogen atom or an alkali metal<ns>R4:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R5:a C3-C8 alkyl group<n>an aryl group<n>a substituted aryl group<ns>R6:a hydrogen atom<n>a C1-C8 alkyl grou... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 13 0 0 0
M V30 BEGIN ATOM
M V30 1 R 3.750000 1.299038 0.000000 0 VAL=1
M V30 2 S 2.250000 1.299038 0.000000 0
M V30 3 C 0.800000 0.000000 0.000000 0
M V30 4 C 0.350000 -0.606218 0.000000 0
M V30 5 R -1.042046 1.078... | *SC1=C(*)C(*)=C(*)C(*)=C1* |$Y;;;;R5;;R6;;R7;;R8;;R4$,| | *SC1=C(*)C(*)=C(*)C(*)=C1* |$Y;;;;R5;;R6;;R7;;R8;;R4$,| | <r>Y</r>SC1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)C(<r>R8</r>)=C1<r>R4</r> | null | [
{
"bbox": [
0.298828125,
0.349609375,
0.318359375,
0.3779296875
],
"text": "Y"
},
{
"bbox": [
0.369140625,
0.349609375,
0.384765625,
0.376953125
],
"text": "S"
},
{
"bbox": [
0.4326171875,
0.2314453125,
0.462890625... | ||
42 | US9372402B2_19.png | <markush><cxsmi><r>R1</r>C.<r>R2</r>C.C1=CN=C(C2=NC=CC=C2)C=C1|m:1:4.5.6.7.14.15,m:3:8.9.10.11.12.13</cxsmi><stable>R1:one substituent<n>two substituent<n>three substituent<ns>R2:one substituent<n>two substituent<n>three substituent</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 3.049038 0.000000 0
M V30 2 R 0.000000 2.299038 0.000000 0 VAL=1
M V30 3 C 1.299038 4.799038 0.000000 0
M V30 4 R 0.000000 4.049038 0.000000 0 VAL=1
M V30 5 C 1.500000 0... | *C.*C.C1=CN=C(C2=NC=CC=C2)C=C1 |$R1;;R2;;;;;;;;;;;;;$,m:1:4.5.15.6.7.14,m:3:13.8.9.10.12.11| | *C.*C.C1=CN=C(C2=NC=CC=C2)C=C1 |$R1;;R2;;;;;;;;;;;;;$,m:1:4.5.15.6.7.14,m:3:13.8.9.10.12.11| | <r>R1</r>C.<r>R2</r>C.C1=CN=C(C2=NC=CC=C2)C=C1|m:1:4.5.6.7.14.15,m:3:8.9.10.11.12.13 | null | [
{
"bbox": [
0.0849609375,
0.181640625,
0.11328125,
0.208984375
],
"text": "R1"
},
{
"bbox": [
0.2177734375,
0.2958984375,
0.23828125,
0.3193359375
],
"text": "N"
},
{
"bbox": [
0.3583984375,
0.2958984375,
0.3769531... | ||
43 | US20210149301A1_106.png | <markush><cxsmi>*<r>R21</r>.<r>RA</r>C(C)(<r>YA</r>C1=CC=CC=C1)C([H])([H])C.*O|Sg:n:17:b:ht,Sg:n:1:c:ht,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11</cxsmi><stable>RA:hydrogen<n>methyl<ns>YA:a single bond<n>a ester bond<ns>R21:fluorine<n>iodine<n>a C1-C10 hydrocarbyl group<ns>b:1-5<ns>c:0... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 16 3 0 0
M V30 BEGIN ATOM
M V30 1 H 4.299038 0.750000 0.000000 0
M V30 2 C 5.049038 -0.549038 0.000000 0
M V30 3 H 5.799038 -1.848076 0.000000 0
M V30 4 C 6.348076 0.200962 0.000000 0
M V30 5 C 3.750000 -1.299038 0... | *C.*C(C)(*C1=CC=CC=C1)C([H])([H])C.*O |$;R21;RA;;;YA;;;;;;;;;;;;$,,,,Sg:n:17:b:ht:::,Sg:n:1:c:ht:::,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht:::,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11| | *C.*C(C)(*C1=CC=CC=C1)C([H])([H])C.*O |$;R21;RA;;;YA;;;;;;;;;;;;$,,,,Sg:n:17:b:ht:::,Sg:n:1:c:ht:::,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht:::,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11| | *<r>R21</r>.<r>RA</r>C(C)(<r>YA</r>C1=CC=CC=C1)C([H])([H])C.*O|Sg:n:17:b:ht,Sg:n:1:c:ht,Sg:n:13,12,14,3,2,5,6,7,8,9,10,11: :ht,m:16:6.7.8.9.10.11,m:0:6.7.8.9.10.11 | null | [
{
"bbox": [
0.3720703125,
0.181640625,
0.388671875,
0.205078125
],
"text": "H"
},
{
"bbox": [
0.3671875,
0.2998046875,
0.3896484375,
0.32421875
],
"text": "H"
},
{
"bbox": [
0.5029296875,
0.1796875,
0.537109375,
... | ||
44 | WO2002010163A1_30.png | <markush><cxsmi><r>R1</r>C1=C(<r>R</r>)OC(C(<r>L</r>)(<r>R2</r>)<r>R3</r>)=N1</cxsmi><stable>R:as described hereinabove<ns>R1:as described hereinabove<ns>R2:as described hereinabove<ns>R3:as described hereinabove<ns>L:halogen<n>sulfonate</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.987380 0.000000 0.000000 0 VAL=1
M V30 2 C -0.487380 0.000000 0.000000 0
M V30 3 C 0.394298 1.213525 0.000000 0
M V30 4 R 1.607824 2.095203 0.000000 0 VAL=1
M V30 5 N 0.394298... | *C1=C(*)OC(C(*)(*)*)=N1 |$R1;;;R;;;;L;R2;R3;$,| | *C1=C(*)OC(C(*)(*)*)=N1 |$R1;;;R;;;;L;R2;R3;$,| | <r>R1</r>C1=C(<r>R</r>)OC(C(<r>L</r>)(<r>R2</r>)<r>R3</r>)=N1 | null | [
{
"bbox": [
0.5849609375,
0.2275390625,
0.6201171875,
0.263671875
],
"text": "R1"
},
{
"bbox": [
0.5849609375,
0.359375,
0.6103515625,
0.3876953125
],
"text": "R"
},
{
"bbox": [
0.6806640625,
0.3408203125,
0.708984... | ||
45 | US9029365_37_c.png | <markush><cxsmi><r>R2</r>C1=CC(C(=O)N(<r>R4a</r>)<r>R4b</r>)=C(NC(=O)C2=CC(<r>R3</r>)=NN2C2=C(<r>R5</r>)C=CC=N2)C(<r>R1</r>)=C1</cxsmi><stable>R1:CH3<n>F<n>Cl<n>Br<ns>R2:F<n>Cl<n>Br<n>I<n>CF3<ns>R3:CF3<n>Cl<n>Br<n>OCH2CF3<ns>R4a:C1-C4 alkyl<ns>R4b:H<n>CH3<ns>R5:Cl<n>Br</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 31 0 0 0
M V30 BEGIN ATOM
M V30 1 R 5.250000 -1.299038 0.000000 0 VAL=1
M V30 2 N 3.750000 -1.299038 0.000000 0
M V30 3 R 3.000000 -2.598076 0.000000 0 VAL=1
M V30 4 C 3.000000 0.000000 0.000000 0
M V30 5 O 3.75000... | *C1=CC(C(=O)N(*)*)=C(NC(=O)C2=CC(*)=NN2C2=C(*)C=CC=N2)C(*)=C1 |$R2;;;;;;;R4a;R4b;;;;;;;;R3;;;;;R5;;;;;;R1;$,| | *C1=CC(C(=O)N(*)*)=C(NC(=O)C2=CC(*)=NN2C2=C(*)C=CC=N2)C(*)=C1 |$R2;;;;;;;R4a;R4b;;;;;;;;R3;;;;;R5;;;;;;R1;$,| | <r>R2</r>C1=CC(C(=O)N(<r>R4a</r>)<r>R4b</r>)=C(NC(=O)C2=CC(<r>R3</r>)=NN2C2=C(<r>R5</r>)C=CC=N2)C(<r>R1</r>)=C1 | null | [
{
"bbox": [
0.248046875,
0.54296875,
0.2890625,
0.58203125
],
"text": "R2"
},
{
"bbox": [
0.408203125,
0.28125,
0.447265625,
0.3154296875
],
"text": "R1"
},
{
"bbox": [
0.5625,
0.548828125,
0.775390625,
0.585... | ||
46 | US9372402B2_19_2.png | <markush><cxsmi><r>R1</r>C.<r>R2</r>C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1|m:1:5.6.7.8.9.10,m:3:17.18.20.21.22.23</cxsmi><stable>R1:one substituent<n>two substituent<n>three substituent<ns>R2:one substituent<n>two substituent<n>three substituent</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 2.250000 1.299038 0.000000 0
M V30 2 C 1.500000 0.000000 0.000000 0
M V30 3 C 0.750000 -1.299038 0.000000 0
M V30 4 C -0.750000 -1.299038 0.000000 0
M V30 5 C -1.500000 0.000000 ... | *C.*C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1 |$R1;;R2;;;;;;;;;;;;;;;;;;;;;$,m:1:7.8.6.9.10.5,m:3:20.18.21.22.23.17| | *C.*C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1 |$R1;;R2;;;;;;;;;;;;;;;;;;;;;$,m:1:7.8.6.9.10.5,m:3:20.18.21.22.23.17| | <r>R1</r>C.<r>R2</r>C.OC1=CC=CC=C1/C=N/CC/N=C\C1=C(O)C=CC=C1|m:1:5.6.7.8.9.10,m:3:17.18.20.21.22.23 | null | [
{
"bbox": [
0.0927734375,
0.0947265625,
0.1220703125,
0.1220703125
],
"text": "R1"
},
{
"bbox": [
0.26171875,
0.2529296875,
0.30859375,
0.2802734375
],
"text": "O"
},
{
"bbox": [
0.30859375,
0.0927734375,
0.3291015... | ||
47 | US20220213127A1_51.png | <markush><cxsmi><r>R32</r>C1=C(<r>R31</r>)C2=C(C(<r>R34</r>)=C1<r>R33</r>)N(<r>R1</r>)C1=C3B2C2=C(C4=C(<r>Y3</r>C5=C4<r>Z4</r>=<r>Z3</r><r>Z2</r>=<r>Z1</r>5)C=C2)N(<r>R1</r>)C3=C(<r>R36</r>)C(<r>R35</r>)=C1<r>R37</r></cxsmi><stable>R31:hydrogen<n>deuterium<n>C1 to C10 alkyl group unsubstituted or substituted with deute... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 43 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.370318 -2.373461 0.000000 0 VAL=1
M V30 2 N -0.000000 -2.983566 0.000000 0
M V30 3 C 1.213525 -2.101888 0.000000 0
M V30 4 C 1.370318 -3.593671 0.000000 0
M V30 5 C 2.583844 -... | *C1=C(*)C2=C(C(*)=C1*)N(*)C1=C3B2C2=C(C4=C(*C5=C4*=**=*5)C=C2)N(*)C3=C(*)C(*)=C1* |$R32;;;R31;;;;R34;;R33;;R1;;;;;;;;Y3;;;Z4;Z3;Z2;Z1;;;;R1;;;R36;;R35;;R37$,| | *C1=C(*)C2=C(C(*)=C1*)N(*)C1=C3B2C2=C(C4=C(*C5=C4*=**=*5)C=C2)N(*)C3=C(*)C(*)=C1* |$R32;;;R31;;;;R34;;R33;;R1;;;;;;;;Y3;;;Z4;Z3;Z2;Z1;;;;R1;;;R36;;R35;;R37$,| | <r>R32</r>C1=C(<r>R31</r>)C2=C(C(<r>R34</r>)=C1<r>R33</r>)N(<r>R1</r>)C1=C3B2C2=C(C4=C(<r>Y3</r>C5=C4<r>Z4</r>=<r>Z3</r><r>Z2</r>=<r>Z1</r>5)C=C2)N(<r>R1</r>)C3=C(<r>R36</r>)C(<r>R35</r>)=C1<r>R37</r> | null | [
{
"bbox": [
0.216796875,
0.0927734375,
0.2509765625,
0.1181640625
],
"text": "R33"
},
{
"bbox": [
0.3291015625,
0.04296875,
0.3623046875,
0.064453125
],
"text": "R32"
},
{
"bbox": [
0.216796875,
0.2001953125,
0.249... | ||
48 | WO2000043362A1_41.png | <markush><cxsmi><r>Z</r><r>E</r>C1=CC=C(S(=O)(=O)C2CCN(CC(<r>R13</r>)(<r>R14</r>)C3=CC=C(<r>R11</r>)C=C3<r>R12</r>)CC2)C=C1.<r>R21</r>C|m:30:2.3.4.5.27.28</cxsmi><stable>Z:as defined in claim 1<ns>E:as defined in claim 1<ns>R11:as defined in claim 3<ns>R12:as defined in claim 3<ns>R13:as defined in claim 3<ns>R14:as de... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 32 0 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 3.205424 0.000000 0
M V30 2 R 0.000000 2.455424 0.000000 0 VAL=1
M V30 3 R 4.042046 -1.078954 0.000000 0 VAL=1
M V30 4 R 3.000000 0.000000 0.000000 0 VAL=2
M V30 5 C 1.5... | **C1=CC=C(S(=O)(=O)C2CCN(CC(*)(*)C3=CC=C(*)C=C3*)CC2)C=C1.*C |$Z;E;;;;;;;;;;;;;;R13;R14;;;;;R11;;;R12;;;;;R21;$,m:30:2.28.27.5.3.4| | **C1=CC=C(S(=O)(=O)C2CCN(CC(*)(*)C3=CC=C(*)C=C3*)CC2)C=C1.*C |$Z;E;;;;;;;;;;;;;;R13;R14;;;;;R11;;;R12;;;;;R21;$,m:30:2.28.27.5.3.4| | <r>Z</r><r>E</r>C1=CC=C(S(=O)(=O)C2CCN(CC(<r>R13</r>)(<r>R14</r>)C3=CC=C(<r>R11</r>)C=C3<r>R12</r>)CC2)C=C1.<r>R21</r>C|m:30:2.3.4.5.27.28 | null | [
{
"bbox": [
0.3095703125,
0.33203125,
0.3291015625,
0.3544921875
],
"text": "E"
},
{
"bbox": [
0.3486328125,
0.482421875,
0.3857421875,
0.5078125
],
"text": "R21"
},
{
"bbox": [
0.5009765625,
0.4384765625,
0.523437... | ||
49 | WO2001014360A2_33_c.png | <markush><cxsmi>*C=CC1=CC=C(C(=O)O<r>R1</r>)C=C1.<r>R3</r>OCC1(<r>R2</r>)CC<r>X</r>C2=C1C=CC=C2|Sg:n:18:n:ht,m:0:21.22.23.24.25.26</cxsmi><stable>R2:lower alkyl<ns>R3:lower alkyl<n>H<ns>X:oxygen<n>sulfur<ns>n:1-2</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 1 0 0
M V30 BEGIN ATOM
M V30 1 A 5.250000 -1.299038 0.000000 0
M V30 2 C 3.750000 -1.299038 0.000000 0
M V30 3 C 3.000000 0.000000 0.000000 0
M V30 4 C 1.500000 0.000000 0.000000 0
M V30 5 C 0.750000 -1.299038 0... | *C=CC1=CC=C(C(=O)O*)C=C1.*OCC1(*)CC*C2=C1C=CC=C2 |$;;;;;;;;;;R1;;;R3;;;;R2;;;X;;;;;;$,Sg:n:18:n:ht:::,m:0:25.26.24.21.22.23| | *C=CC1=CC=C(C(=O)O*)C=C1.*OCC1(*)CC*C2=C1C=CC=C2 |$;;;;;;;;;;R1;;;R3;;;;R2;;;X;;;;;;$,Sg:n:18:n:ht:::,m:0:25.26.24.21.22.23| | *C=CC1=CC=C(C(=O)O<r>R1</r>)C=C1.<r>R3</r>OCC1(<r>R2</r>)CC<r>X</r>C2=C1C=CC=C2|Sg:n:18:n:ht,m:0:21.22.23.24.25.26 | null | [
{
"bbox": [
0.1005859375,
0.26171875,
0.11328125,
0.275390625
],
"text": "n"
},
{
"bbox": [
0.0927734375,
0.2802734375,
0.1201171875,
0.3095703125
],
"text": "R2"
},
{
"bbox": [
0.1591796875,
0.326171875,
0.1748046... | ||
50 | WO2002010163A1_24.png | <markush><cxsmi><r>X</r>C(=O)C(<r>L</r>)(<r>R2</r>)<r>R3</r></cxsmi><stable>R2:as described hereinabove<ns>R3:as described hereinabove<ns>L:as described hereinabove<ns>X:hydroxy<n>halogen<n>acyloxy</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 6 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 O 1.299038 2.250000 0.000000 0
M V30 4 C 2.598076 -0.000000 0.000000 0
M V30 5 R 3.348076 1.299038... | *C(=O)C(*)(*)* |$X;;;;L;R2;R3$,| | *C(=O)C(*)(*)* |$X;;;;L;R2;R3$,| | <r>X</r>C(=O)C(<r>L</r>)(<r>R2</r>)<r>R3</r> | null | [
{
"bbox": [
0.7998046875,
0.3095703125,
0.818359375,
0.341796875
],
"text": "X"
},
{
"bbox": [
0.84375,
0.23828125,
0.8642578125,
0.26171875
],
"text": "O"
},
{
"bbox": [
0.86328125,
0.3525390625,
0.8994140625,
... | ||
51 | WO2002010163A1_25.png | <markush><cxsmi><r>R6</r>C.<r>R7</r>C.<r>X</r>C(=O)C1CCN(<r>P</r>)C1|Sg:n:8:m:ht,Sg:n:12:n:ht,m:1:7.8.9.10.12,m:3:7.8.9.10.12</cxsmi><stable>R6:as described hereinabove<ns>R7:as described hereinabove<ns>X:as described hereinabove<ns>P:nitrogen-protecting group<ns>m:0-5<ns>n:0-5</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 11 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.299038 2.963525 0.000000 0
M V30 2 R 0.000000 2.213525 0.000000 0 VAL=1
M V30 3 C 1.299038 4.713525 0.000000 0
M V30 4 R 0.000000 3.963525 0.000000 0 VAL=1
M V30 5 R 2.775976 0... | *C.*C.*C(=O)C1CCN(*)C1 |$R6;;R7;;X;;;;;;;P;$,,,Sg:n:8:m:ht:::,Sg:n:12:n:ht:::,m:1:7.8.9.12.10,m:3:7.8.9.12.10| | *C.*C.*C(=O)C1CCN(*)C1 |$R6;;R7;;X;;;;;;;P;$,,,Sg:n:8:m:ht:::,Sg:n:12:n:ht:::,m:1:7.8.9.12.10,m:3:7.8.9.12.10| | <r>R6</r>C.<r>R7</r>C.<r>X</r>C(=O)C1CCN(<r>P</r>)C1|Sg:n:8:m:ht,Sg:n:12:n:ht,m:1:7.8.9.10.12,m:3:7.8.9.10.12 | null | [
{
"bbox": [
0.68359375,
0.1650390625,
0.70703125,
0.1923828125
],
"text": "O"
},
{
"bbox": [
0.68359375,
0.2568359375,
0.70703125,
0.2880859375
],
"text": "X"
},
{
"bbox": [
0.8359375,
0.1904296875,
0.857421875,
... | ||
52 | WO2002010163A1_29.png | <markush><cxsmi><r>R</r>C(=O)C(<r>L</r>)<r>R1</r></cxsmi><stable>R:as described hereinabove<ns>R1:as described hereinabove<ns>L:as described hereinabove</stable></markush> |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 R 0.000000 0.000000 0.000000 0 VAL=1
M V30 2 C 1.299038 0.750000 0.000000 0
M V30 3 R 2.598076 -0.000000 0.000000 0 VAL=1
M V30 4 C 1.299038 2.250000 0.000000 0
M V30 5 R 2.598076 3.... | *C(=O)C(*)* |$R;;;;L;R1$,| | *C(=O)C(*)* |$R;;;;L;R1$,| | <r>R</r>C(=O)C(<r>L</r>)<r>R1</r> | null | [
{
"bbox": [
0.82421875,
0.259765625,
0.8505859375,
0.2900390625
],
"text": "O"
},
{
"bbox": [
0.7724609375,
0.34765625,
0.798828125,
0.3798828125
],
"text": "R"
},
{
"bbox": [
0.87890625,
0.3994140625,
0.9169921875... | ||
53 | 11279716_34_c1.png | <markush><cxsmi><r>R3</r>C1=C(<r>R2</r>)C(<r>R1</r>)=[N+]2C1=C(<r>R4</r>)C1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)N1[B-]2(<r>X2</r>)<r>X1</r></cxsmi><stable>R2:a cyano group<ns>R6:hydrogen<ns>R4:a substituted or unsubstituted aryl group<ns>R1:a substituted or unsubstituted cycloalkyl group<n>a substituted or unsubstitut... |
RDKit 2D
0 0 0 0 0 0 0 0 0 0999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 R -1.987380 0.000000 0.000000 0 VAL=1
M V30 2 C -0.487380 0.000000 0.000000 0
M V30 3 C 0.394298 1.213525 0.000000 0
M V30 4 R 1.607824 2.095203 0.000000 0 VAL=1
M V30 5 C 0.394298... | *C1=C(*)C(*)=[N+]2C1=C(*)C1=C(*)C(*)=C(*)N1[B-]2(*)* |$R3;;;R2;;R1;;;;R4;;;R5;;R6;;R7;;;X2;X1$,| | *C1=C(*)C(*)=[N+]2C1=C(*)C1=C(*)C(*)=C(*)N1[B-]2(*)* |$R3;;;R2;;R1;;;;R4;;;R5;;R6;;R7;;;X2;X1$,| | <r>R3</r>C1=C(<r>R2</r>)C(<r>R1</r>)=[N+]2C1=C(<r>R4</r>)C1=C(<r>R5</r>)C(<r>R6</r>)=C(<r>R7</r>)N1[B-]2(<r>X2</r>)<r>X1</r> | null | [
{
"bbox": [
0.0859375,
0.2099609375,
0.119140625,
0.2353515625
],
"text": "R6"
},
{
"bbox": [
0.189453125,
0.083984375,
0.2197265625,
0.107421875
],
"text": "R5"
},
{
"bbox": [
0.337890625,
0.072265625,
0.369140625... |
End of preview. Expand in Data Studio
This repository contains datasets introduced in MarkushGrapher: Joint Visual and Textual Recognition of Markush Structures.
Training:
- MarkushGrapher-Synthetic-Training: This set contains synthetic Markush structures used for training MarkushGrapher. Samples are synthetically generated using the following steps: (1) SMILES to CXSMILES conversion using RDKit; (2) CXSMILES rendering using CDK; (3) text description generation using templates; and (4) text description augmentation with LLM.
Benchmarks:
- M2S: This set contains 103 real Markush structures from patent documents. Samples are crops of both Markush structure backbone images and their textual descriptions. They are extracted from documents published in USPTO, EPO and WIPO.
- USPTO-Markush: This set contains 75 real Markush structure backbone images from patent documents. They are extracted from documents published in USPTO.
- MarkushGrapher-Synthetic: This set contains 1000 synthetic Markush structures. Its images are sampled such that overall, each Markush features (R-groups, ’m’ and ’Sg’ sections) is represented evenly.
An example of how to read the dataset is provided in dataset_explorer.ipynb.
- Downloads last month
- 2,636
Size of the auto-converted Parquet files (First 5GB per split):
7.69 GB
Number of rows (First 5GB per split):
67,344
Estimated number of rows:
236,351