products list | reactants list | info dict |
|---|---|---|
[
"CC(C)(C)[S@@](=O)/N=C/c1ccc(Br)cn1"
] | [
"CC(C)(C)[S@](N)=O",
"O=Cc1ccc(Br)cn1"
] | {
"product_str": "CC(C)(C)[S@@](=O)/N=C/c1ccc(Br)cn1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S@@:5](=[O:6])/[N:7]=[C:8]/[c:9]1[c:10][c:11][c:12]([Br:13])[c:14][n:15]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n1 | [15]",
"Tertiary amines | N | [7]",
"Tertiary amines | n1 | [15... |
[
"C=C1C2CCN(CC2)C1Cc1cccnc1"
] | [
"O=C1C2CCN(CC2)C1Cc1cccnc1",
"C=P(c1ccccc1)(c1ccccc1)c1ccccc1"
] | {
"product_str": "C=C1C2CCN(CC2)C1Cc1cccnc1",
"product_mapping": "[C:1]=[C:2]1[C:3]2[C:4][C:5][N:6]([C:7][C:8]2)[C:9]1[C:10][c:11]1[c:12][c:13][c:14][n:15][c:16]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [15]",
"Tertiary amines | N | [6]",
"Tertiary amines | n | [15]",
"Bicy... |
[
"COC(=O)[C@@H]1C[C@H](OCC(F)F)CN1C(=O)OCc1ccccc1"
] | [
"O=C(O)[C@@H]1C[C@H](OCC(F)F)CN1C(=O)OCc1ccccc1",
"C[Si](C)(C)C=[N+]=[N-]"
] | {
"product_str": "COC(=O)[C@@H]1C[C@H](OCC(F)F)CN1C(=O)OCc1ccccc1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C@@H:5]1[C:6][C@H:7]([O:8][C:9][C:10]([F:11])[F:12])[C:13][N:14]1[C:15](=[O:16])[O:17][C:18][c:19]1[c:20][c:21][c:22][c:23][c:24]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O) | [3, 4]"... |
[
"Clc1ccc(Sc2ccc([C@@H]3CC[C@@H]4CCCCN43)cc2)cc1"
] | [
"Brc1ccc([C@@H]2CC[C@@H]3CCCCN32)cc1",
"Sc1ccc(Cl)cc1"
] | {
"product_str": "Clc1ccc(Sc2ccc([C@@H]3CC[C@@H]4CCCCN43)cc2)cc1",
"product_mapping": "[Cl:1][c:2]1[c:3][c:4][c:5]([S:6][c:7]2[c:8][c:9][c:10]([C@@H:11]3[C:12][C:13][C@@H:14]4[C:15][C:16][C:17][C:18][N:19]34)[c:20][c:21]2)[c:22][c:23]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N34 | [19]",
... |
[
"O=C(CCC1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2"
] | [
"O=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2",
"FC(F)(F)c1ccccc1CBr"
] | {
"product_str": "O=C(CCC1CCN(Cc2ccccc2C(F)(F)F)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2",
"product_mapping": "[O:1]=[C:2]([C:3][C:4][C:5]1[C:6][C:7][N:8]([C:9][c:10]2[c:11][c:12][c:13][c:14][c:15]2[C:16]([F:17])([F:18])[F:19])[C:20][C:21]1)[c:22]1[c:23][c:24][c:25]2[c:26]([c:27]1)[C:28][N:29]([C:30][c:31]1[c:32][c:33][... |
[
"Cc1ccc(C)c(N(CC=O)C(=O)C(C)Br)c1C"
] | [
"CC(Br)C(=O)Cl",
"Cc1ccc(C)c(NCC=O)c1C"
] | {
"product_str": "Cc1ccc(C)c(N(CC=O)C(=O)C(C)Br)c1C",
"product_mapping": "[C:1][c:2]1[c:3][c:4][c:5]([C:6])[c:7]([N:8]([C:9][C:10]=[O:11])[C:12](=[O:13])[C:14]([C:15])[Br:16])[c:17]1[C:18]",
"product_minimal_funcgroup_info": [
"carbonyl O | C=O | [10, 11]",
"carbonyl O | C(=O | [12, 13]",
"carbonyl O,... |
[
"Brc1ccc2nc(NCC3CCCCC3)sc2c1"
] | [
"Clc1nc2ccc(Br)cc2s1",
"NCC1CCCCC1"
] | {
"product_str": "Brc1ccc2nc(NCC3CCCCC3)sc2c1",
"product_mapping": "[Br:1][c:2]1[c:3][c:4][c:5]2[n:6][c:7]([N:8][C:9][C:10]3[C:11][C:12][C:13][C:14][C:15]3)[s:16][c:17]2[c:18]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [6]",
"Tertiary amines | n | [6]",
"Secondary amines | N | [8... |
[
"CN1CCCC[C@@H]1COc1cccnc1"
] | [
"Brc1cccnc1",
"CN1CCCC[C@@H]1CO"
] | {
"product_str": "CN1CCCC[C@@H]1COc1cccnc1",
"product_mapping": "[C:1][N:2]1[C:3][C:4][C:5][C:6][C@@H:7]1[C:8][O:9][c:10]1[c:11][c:12][c:13][n:14][c:15]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [14]",
"Tertiary amines | N | [2]",
"Tertiary amines | n | [14]",
"XCCNR groups ... |
[
"CC(C)CN(CC(=O)Nc1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1"
] | [
"CC(C)CN(CC(=O)O)c1ccc(C#N)c(C(F)(F)F)c1",
"Nc1ccc(F)cc1"
] | {
"product_str": "CC(C)CN(CC(=O)Nc1ccc(F)cc1)c1ccc(C#N)c(C(F)(F)F)c1",
"product_mapping": "[C:1][C:2]([C:3])[C:4][N:5]([C:6][C:7](=[O:8])[N:9][c:10]1[c:11][c:12][c:13]([F:14])[c:15][c:16]1)[c:17]1[c:18][c:19][c:20]([C:21]#[N:22])[c:23]([C:24]([F:25])([F:26])[F:27])[c:28]1",
"product_minimal_funcgroup_info": [
... |
[
"COc1cc2ncnc(Nc3ccc(Sc4ccccc4)c(Cl)c3)c2cc1OC"
] | [
"Nc1ccc(Sc2ccccc2)c(Cl)c1",
"COc1cc2ncnc(Cl)c2cc1OC"
] | {
"product_str": "COc1cc2ncnc(Nc3ccc(Sc4ccccc4)c(Cl)c3)c2cc1OC",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5]2[n:6][c:7][n:8][c:9]([N:10][c:11]3[c:12][c:13][c:14]([S:15][c:16]4[c:17][c:18][c:19][c:20][c:21]4)[c:22]([Cl:23])[c:24]3)[c:25]2[c:26][c:27]1[O:28][C:29]",
"product_minimal_funcgroup_info": [
"aroma... |
[
"CC1(C)CCC(C)(C)c2cc(C=O)c(F)cc21"
] | [
"CC1(C)CCC(C)(C)c2cc(CBr)c(F)cc21",
"CC(C)[N+](=O)[O-]"
] | {
"product_str": "CC1(C)CCC(C)(C)c2cc(C=O)c(F)cc21",
"product_mapping": "[C:1][C:2]1([C:3])[C:4][C:5][C:6]([C:7])([C:8])[c:9]2[c:10][c:11]([C:12]=[O:13])[c:14]([F:15])[c:16][c:17]21",
"product_minimal_funcgroup_info": [
"carbonyl O | C=O | [12, 13]",
"carbonyl O, excluding COOH | C=O | [12, 13]",
"ald... |
[
"CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(C)C)c1)C2=O"
] | [
"CC(C)c1cccc(CNC[C@@H](O)[C@@H](N)Cc2ccccc2)c1",
"CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)O)C2=O"
] | {
"product_str": "CCCN1CCC[C@@]12CCN([C@@H](C)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(C)C)c1)C2=O",
"product_mapping": "[C:1][C:2][C:3][N:4]1[C:5][C:6][C:7][C@@:8]12[C:9][C:10][N:11]([C@@H:12]([C:13])[C:14](=[O:15])[N:16][C@@H:17]([C:18][c:19]1[c:20][c:21][c:22][c:23][c:24]1)[C@H:25]([O:26])[C:27][N:28][C:29][c:... |
[
"COC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccn2)c1"
] | [
"O=S(=O)(Cl)c1ccccn1",
"COC(=O)CCc1cccc(CNCc2ccc(-c3cccnc3)cc2)c1"
] | {
"product_str": "COC(=O)CCc1cccc(CN(Cc2ccc(-c3cccnc3)cc2)S(=O)(=O)c2ccccn2)c1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C:5][C:6][c:7]1[c:8][c:9][c:10][c:11]([C:12][N:13]([C:14][c:15]2[c:16][c:17][c:18](-[c:19]3[c:20][c:21][c:22][n:23][c:24]3)[c:25][c:26]2)[S:27](=[O:28])(=[O:29])[c:30]2[c:31][c:32][c:33][c:34... |
[
"N#CC(c1ccccc1)(c1ccccc1)C1CCN(C(=O)Oc2ccccc2)C1"
] | [
"N#CC(c1ccccc1)(c1ccccc1)C1CCN(Cc2ccccc2)C1",
"O=C(Cl)Oc1ccccc1"
] | {
"product_str": "N#CC(c1ccccc1)(c1ccccc1)C1CCN(C(=O)Oc2ccccc2)C1",
"product_mapping": "[N:1]#[C:2][C:3]([c:4]1[c:5][c:6][c:7][c:8][c:9]1)([c:10]1[c:11][c:12][c:13][c:14][c:15]1)[C:16]1[C:17][C:18][N:19]([C:20](=[O:21])[O:22][c:23]2[c:24][c:25][c:26][c:27][c:28]2)[C:29]1",
"product_minimal_funcgroup_info": [
... |
[
"CCOC(=O)COCCN1CCNCC1"
] | [
"COC(=O)COCCN1CCN(C(=O)OC(C)(C)C)CC1",
"CCO"
] | {
"product_str": "CCOC(=O)COCCN1CCNCC1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C:6][O:7][C:8][C:9][N:10]1[C:11][C:12][N:13][C:14][C:15]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O, excluding COOH | C(=O | [4, 5]",
"Tertiary amines | N | [10]",
"Secon... |
[
"BrCCCCOCC1CC1"
] | [
"OCC1CC1",
"BrCCCCBr"
] | {
"product_str": "BrCCCCOCC1CC1",
"product_mapping": "[Br:1][C:2][C:3][C:4][C:5][O:6][C:7][C:8]1[C:9][C:10]1",
"product_minimal_funcgroup_info": [
"alkyl halides | BrC | [1, 2]",
"ether oxygens (including phenoxy) | COC | [5, 6, 7]",
"halogens | Br | [1]",
"unbranched alkanes of at least 4 members... |
[
"Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]c(C=CC3CCC(F)(F)CC3)nc2c1"
] | [
"FC1(F)CCC(C=Cc2nc3cc(Br)ccc3[nH]2)CC1",
"OB(O)c1c(F)cccc1C(F)(F)F"
] | {
"product_str": "Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]c(C=CC3CCC(F)(F)CC3)nc2c1",
"product_mapping": "[F:1][c:2]1[c:3][c:4][c:5][c:6]([C:7]([F:8])([F:9])[F:10])[c:11]1-[c:12]1[c:13][c:14][c:15]2[n:16][c:17]([C:18]=[C:19][C:20]3[C:21][C:22][C:23]([F:24])([F:25])[C:26][C:27]3)[n:28][c:29]2[c:30]1",
"product_minimal_funcg... |
[
"O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cccc[n+]4[O-])sc23)c(F)c1)Nc1ccccc1"
] | [
"O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(I)sc23)c(F)c1)Nc1ccccc1",
"[O-][n+]1ccc(Br)cc1"
] | {
"product_str": "O=C(CC(=O)Nc1ccc(Oc2ccnc3cc(-c4cccc[n+]4[O-])sc23)c(F)c1)Nc1ccccc1",
"product_mapping": "[O:1]=[C:2]([C:3][C:4](=[O:5])[N:6][c:7]1[c:8][c:9][c:10]([O:11][c:12]2[c:13][c:14][n:15][c:16]3[c:17][c:18](-[c:19]4[c:20][c:21][c:22][c:23][n+:24]4[O-:25])[s:26][c:27]23)[c:28]([F:29])[c:30]1)[N:31][c:32]1[c... |
[
"COC(=O)C(CO)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1"
] | [
"O=C(O)C(CO)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1",
"C=[N+]=[N-]"
] | {
"product_str": "COC(=O)C(CO)=NNC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C:5]([C:6][O:7])=[N:8][N:9][C:10]1=[N:11][c:12]2[c:13][c:14][c:15]([Cl:16])[c:17][c:18]2[C:19]([c:20]2[c:21][c:22][c:23][c:24][c:25]2[Cl:26])=[N:27][C:28]1",
"product_minimal_funcgroup_info": [
"al... |
[
"COC(=O)C1=Cc2cc(-c3ccc(Cl)cc3)ccc2S(=O)(=O)CC1"
] | [
"COC(=O)C1=Cc2cc(Br)ccc2S(=O)(=O)CC1",
"[O-]B([O-])Oc1ccc(Cl)cc1"
] | {
"product_str": "COC(=O)C1=Cc2cc(-c3ccc(Cl)cc3)ccc2S(=O)(=O)CC1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C:5]1=[C:6][c:7]2[c:8][c:9](-[c:10]3[c:11][c:12][c:13]([Cl:14])[c:15][c:16]3)[c:17][c:18][c:19]2[S:20](=[O:21])(=[O:22])[C:23][C:24]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [3, 4]... |
[
"COc1ncccc1-c1cccc(N)c1"
] | [
"COc1ncccc1B(O)O",
"Nc1cccc(Br)c1"
] | {
"product_str": "COc1ncccc1-c1cccc(N)c1",
"product_mapping": "[C:1][O:2][c:3]1[n:4][c:5][c:6][c:7][c:8]1-[c:9]1[c:10][c:11][c:12][c:13]([N:14])[c:15]1",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [13]",
"aromatic nitrogens | n | [4]",
"Tertiary amines | n | [... |
[
"CC(C)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1"
] | [
"CC(C)N",
"O=C1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1"
] | {
"product_str": "CC(C)NC1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Cl)cc4)n3)cc2)CC1",
"product_mapping": "[C:1][C:2]([C:3])[N:4][C:5]1[C:6][C:7][N:8]([C:9](=[O:10])[c:11]2[c:12][c:13][c:14]([N:15][c:16]3[n:17][c:18][c:19][c:20](-[c:21]4[c:22][c:23][c:24]([Cl:25])[c:26][c:27]4)[n:28]3)[c:29][c:30]2)[C:31][C:32]1",
"product_... |
[
"C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)CCc2ccccc21"
] | [
"C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)O",
"CN1CCc2ccccc2C(N)C1=O"
] | {
"product_str": "C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)CCc2ccccc21",
"product_mapping": "[C:1][C@H:2]([N:3][C:4](=[O:5])[C:6][c:7]1[c:8][c:9]([F:10])[c:11][c:12]([F:13])[c:14]1)[C:15](=[O:16])[N:17][C:18]1[C:19](=[O:20])[N:21]([C:22])[C:23][C:24][c:25]2[c:26][c:27][c:28][c:29][c:30]21",
"product_minimal_... |
[
"O=[S@]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1"
] | [
"O=S([O-])OO",
"Oc1ccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CSC[C@@H]32)cc1"
] | {
"product_str": "O=[S@]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1",
"product_mapping": "[O:1]=[S@:2]1[C:3][C@H:4]2[C@@H:5]([C:6]1)[c:7]1[c:8][c:9]([O:10])[c:11][c:12][c:13]1[O:14][C@H:15]2[c:16]1[c:17][c:18][c:19]([O:20])[c:21][c:22]1",
"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups | c(O... |
[
"Clc1cccc(CSc2c(Cl)ccc3c2CCNCC3)n1"
] | [
"Clc1cccc(CBr)n1",
"CN(C)C(=O)Sc1c(Cl)ccc2c1CCN(C(=O)OC(C)(C)C)CC2"
] | {
"product_str": "Clc1cccc(CSc2c(Cl)ccc3c2CCNCC3)n1",
"product_mapping": "[Cl:1][c:2]1[c:3][c:4][c:5][c:6]([C:7][S:8][c:9]2[c:10]([Cl:11])[c:12][c:13][c:14]3[c:15]2[C:16][C:17][N:18][C:19][C:20]3)[n:21]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n1 | [21]",
"Tertiary amines | n1 | [21]",... |
[
"COc1ccc(COC(=O)n2c(SCc3ccc(C)cn3)nc3cscc32)cc1"
] | [
"Cc1ccc(CSc2nc3cscc3[nH]2)nc1",
"COc1ccc(COC(=O)Oc2ccccc2)cc1"
] | {
"product_str": "COc1ccc(COC(=O)n2c(SCc3ccc(C)cn3)nc3cscc32)cc1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]([C:7][O:8][C:9](=[O:10])[n:11]2[c:12]([S:13][C:14][c:15]3[c:16][c:17][c:18]([C:19])[c:20][n:21]3)[n:22][c:23]3[c:24][s:25][c:26][c:27]23)[c:28][c:29]1",
"product_minimal_funcgroup_info": [
"a... |
[
"CC(=O)Nc1ccc(-c2csc(SC(CCC[NH-])C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1"
] | [
"[NH-]CCCC(Sc1nc(-c2ccc(N)cc2)cs1)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1",
"CC(=O)Cl"
] | {
"product_str": "CC(=O)Nc1ccc(-c2csc(SC(CCC[NH-])C3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)n2)cc1",
"product_mapping": "[C:1][C:2](=[O:3])[N:4][c:5]1[c:6][c:7][c:8](-[c:9]2[c:10][s:11][c:12]([S:13][C:14]([C:15][C:16][C:17][N-:18])[C:19]3[C:20][C:21][N:22]([C:23][c:24]4[c:25][c:26][c:27]([Cl:28])[c:29]([Cl:30])[c:31]4)[C:32][C:3... |
[
"CC1c2c(Cl)cccc2CCC1N1CCNCC1"
] | [
"C1CNCCN1",
"CC1C(=O)CCc2cccc(Cl)c21"
] | {
"product_str": "CC1c2c(Cl)cccc2CCC1N1CCNCC1",
"product_mapping": "[C:1][C:2]1[c:3]2[c:4]([Cl:5])[c:6][c:7][c:8][c:9]2[C:10][C:11][C:12]1[N:13]1[C:14][C:15][N:16][C:17][C:18]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [13]",
"Secondary amines | N | [16]",
"aryl methyl sites for hyd... |
[
"CN(C)Cc1cccc(CO)n1"
] | [
"COC(=O)c1cccc(C(=O)N(C)C)n1"
] | {
"product_str": "CN(C)Cc1cccc(CO)n1",
"product_mapping": "[C:1][N:2]([C:3])[C:4][c:5]1[c:6][c:7][c:8][c:9]([C:10][O:11])[n:12]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO | [10, 11]",
"aliphatic hydroxyl groups excluding tert-OH | C | [10]",
"aromatic nitrogens | n1 | [12]"... |
[
"CN(C)CCCC[C@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O"
] | [
"CN(C)CCCC[C@H](NC(=O)CNC(=O)COc1ccc([C@@H]2[C@@H](SCC(=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1)C(=O)O"
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[
"CC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccncc1"
] | [
"OB(O)c1ccncc1",
"COc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)OC2(C)C)cc1"
] | {
"product_str": "CC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccncc1",
"product_mapping": "[C:1][C:2]1([C:3])[O:4][C:5](=[O:6])[C:7]([c:8]2[c:9][c:10][c:11]([O:12][C:13][c:14]3[c:15][c:16][c:17]4[c:18][c:19][c:20][c:21][c:22]4[n:23]3)[c:24][c:25]2)=[C:26]1[c:27]1[c:28][c:29][n:30][c:31][c:32]1",
"product_minima... |
[
"COc1cc(C=C[N+](=O)[O-])c2c(c1OC)CCC2"
] | [
"COc1cc(C=O)c2c(c1OC)CCC2",
"C[N+](=O)[O-]"
] | {
"product_str": "COc1cc(C=C[N+](=O)[O-])c2c(c1OC)CCC2",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5]([C:6]=[C:7][N+:8](=[O:9])[O-:10])[c:11]2[c:12]([c:13]1[O:14][C:15])[C:16][C:17][C:18]2",
"product_minimal_funcgroup_info": [
"Tertiary amines | N+]( | [8]",
"benzene rings | c1cc_c2c(c | [3, 4, 5, 11, 1... |
[
"CNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1"
] | [
"CCN(C(C)C)C(C)C",
"Cc1nnc2ccc3c(cc(C(=O)O)n3Cc3cc(Cl)cc(CN4CCC4)c3)n12"
] | {
"product_str": "CNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1cc(Cl)cc(CN2CCC2)c1",
"product_mapping": "[C:1][N:2][C:3](=[O:4])[c:5]1[c:6][c:7]2[c:8]([c:9][c:10][c:11]3[n:12][n:13][c:14]([C:15])[n:16]23)[n:17]1[C:18][c:19]1[c:20][c:21]([Cl:22])[c:23][c:24]([C:25][N:26]2[C:27][C:28][C:29]2)[c:30]1",
"product_minimal_funcgrou... |
[
"CC(=O)c1ccc(Cl)c(Br)c1"
] | [
"C[Mg]Br",
"CON(C)C(=O)c1ccc(Cl)c(Br)c1"
] | {
"product_str": "CC(=O)c1ccc(Cl)c(Br)c1",
"product_mapping": "[C:1][C:2](=[O:3])[c:4]1[c:5][c:6][c:7]([Cl:8])[c:9]([Br:10])[c:11]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [2, 3]",
"carbonyl O, excluding COOH | C(=O | [2, 3]",
"benzene rings | c1ccc_c_c1 | [4, 5, 6, 7, 9, 11]",
... |
[
"O=C(COc1ccccn1)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1"
] | [
"CC(C)(C)OC(=O)N1CCO[C@@H](c2ccc(Cl)c(F)c2)[C@H](CN)C1",
"O=C(O)COc1ccccn1"
] | {
"product_str": "O=C(COc1ccccn1)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1",
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"product_minimal_funcgroup_info": [
"aromati... |
[
"C=C(C)Cc1c(C)c2c(c(C)c1O)CC(C)N2C(C)=O"
] | [
"C=C(C)COc1cc(C)c2c(c1C)CC(C)N2C(C)=O"
] | {
"product_str": "C=C(C)Cc1c(C)c2c(c(C)c1O)CC(C)N2C(C)=O",
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"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups | c1O | [12, 13]",
"carbonyl O | ... |
[
"C/C(=N/[S@](=O)C(C)(C)C)c1cccc(F)c1Cl"
] | [
"CC(C)(C)[S@](N)=O",
"CC(=O)c1cccc(F)c1Cl"
] | {
"product_str": "C/C(=N/[S@](=O)C(C)(C)C)c1cccc(F)c1Cl",
"product_mapping": "[C:1]/[C:2](=[N:3]/[S@:4](=[O:5])[C:6]([C:7])([C:8])[C:9])[c:10]1[c:11][c:12][c:13][c:14]([F:15])[c:16]1[Cl:17]",
"product_minimal_funcgroup_info": [
"Tertiary amines | N/ | [3]",
"benzene rings | c1cccc_c | [10, 11, 12, 13, 14,... |
[
"Cc1cc(OCC(F)F)ccc1C(C)N[S@](=O)C(C)(C)C"
] | [
"CC(C)(C)[S@](N)=O",
"CC(=O)c1ccc(OCC(F)F)cc1C"
] | {
"product_str": "Cc1cc(OCC(F)F)ccc1C(C)N[S@](=O)C(C)(C)C",
"product_mapping": "[C:1][c:2]1[c:3][c:4]([O:5][C:6][C:7]([F:8])[F:9])[c:10][c:11][c:12]1[C:13]([C:14])[N:15][S@:16](=[O:17])[C:18]([C:19])([C:20])[C:21]",
"product_minimal_funcgroup_info": [
"Secondary amines | N | [15]",
"alkyl halides | C(F | ... |
[
"CC(C)(C)N1CC(=O)Nc2ccc(I)cc2C1=O"
] | [
"CC(C)(C)N1CC(=O)Nc2ccccc2C1=O",
"O=C(OI(OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F"
] | {
"product_str": "CC(C)(C)N1CC(=O)Nc2ccc(I)cc2C1=O",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[N:5]1[C:6][C:7](=[O:8])[N:9][c:10]2[c:11][c:12][c:13]([I:14])[c:15][c:16]2[C:17]1=[O:18]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [7, 8]",
"carbonyl O | C1=O | [17, 18]",
"carbonyl O, ex... |
[
"CCCc1nc(C)n(-c2ccc3c(c2)CCO3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1"
] | [
"CCCc1nc(C)[nH]c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1",
"OB(O)c1ccc2c(c1)CCO2"
] | {
"product_str": "CCCc1nc(C)n(-c2ccc3c(c2)CCO3)c(=O)c1Cc1ccc(-c2ccccc2C#N)cc1",
"product_mapping": "[C:1][C:2][C:3][c:4]1[n:5][c:6]([C:7])[n:8](-[c:9]2[c:10][c:11][c:12]3[c:13]([c:14]2)[C:15][C:16][O:17]3)[c:18](=[O:19])[c:20]1[C:21][c:22]1[c:23][c:24][c:25](-[c:26]2[c:27][c:28][c:29][c:30][c:31]2[C:32]#[N:33])[c:3... |
[
"COc1ccc(COC(=O)C2=C(OS(=O)(=O)C(F)(F)F)C[S@](=O)[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1"
] | [
"COc1ccc(COC(=O)C2=C(OS(=O)(=O)C(F)(F)F)CS[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1",
"O=C(OO)c1cccc(Cl)c1"
] | {
"product_str": "COc1ccc(COC(=O)C2=C(OS(=O)(=O)C(F)(F)F)C[S@](=O)[C@@H]3[C@H](NC(=O)Cc4ccccc4)C(=O)N23)cc1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]([C:7][O:8][C:9](=[O:10])[C:11]2=[C:12]([O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[C:21][S@:22](=[O:23])[C@@H:24]3[C@H:25]([N:26][C:27](=[... |
[
"CNCCCCn1c(C(=O)OC)c2c(c(OC)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2"
] | [
"CNCCCCn1c(C(=O)OC)c2c(c(O)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2",
"C[Si](C)(C)C=[N+]=[N-]"
] | {
"product_str": "CNCCCCn1c(C(=O)OC)c2c(c(OC)c1=O)C(=O)N(Cc1ccc(F)c(Cl)c1)CC2",
"product_mapping": "[C:1][N:2][C:3][C:4][C:5][C:6][n:7]1[c:8]([C:9](=[O:10])[O:11][C:12])[c:13]2[c:14]([c:15]([O:16][C:17])[c:18]1=[O:19])[C:20](=[O:21])[N:22]([C:23][c:24]1[c:25][c:26][c:27]([F:28])[c:29]([Cl:30])[c:31]1)[C:32][C:33]2"... |
[
"CC(C)CN(c1ccccc1)c1cccc(COc2ccc(CCC(=O)O)cc2)c1"
] | [
"COC(=O)CCc1ccc(OCc2cccc(Nc3ccccc3)c2)cc1",
"CC(C)CBr"
] | {
"product_str": "CC(C)CN(c1ccccc1)c1cccc(COc2ccc(CCC(=O)O)cc2)c1",
"product_mapping": "[C:1][C:2]([C:3])[C:4][N:5]([c:6]1[c:7][c:8][c:9][c:10][c:11]1)[c:12]1[c:13][c:14][c:15][c:16]([C:17][O:18][c:19]2[c:20][c:21][c:22]([C:23][C:24][C:25](=[O:26])[O:27])[c:28][c:29]2)[c:30]1",
"product_minimal_funcgroup_info": [... |
[
"CC(C)(C)COCC(CN(Cc1ccncc1)c1c(Cl)cccc1Cl)N1CCCC1"
] | [
"CC(C)COCC(CN(C(=O)c1ccncc1)c1c(Cl)cccc1Cl)N1CCCC1",
"C1CCOC1"
] | {
"product_str": "CC(C)(C)COCC(CN(Cc1ccncc1)c1c(Cl)cccc1Cl)N1CCCC1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[C:5][O:6][C:7][C:8]([C:9][N:10]([C:11][c:12]1[c:13][c:14][n:15][c:16][c:17]1)[c:18]1[c:19]([Cl:20])[c:21][c:22][c:23][c:24]1[Cl:25])[N:26]1[C:27][C:28][C:29][C:30]1",
"product_minimal_funcgroup_info":... |
[
"COc1cc2c(=O)[nH]cnc2cc1OCCN(C)c1nccc(C)n1"
] | [
"COc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1OCCN(C)c1cc(C)ncn1"
] | {
"product_str": "COc1cc2c(=O)[nH]cnc2cc1OCCN(C)c1nccc(C)n1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5]2[c:6](=[O:7])[n:8][c:9][n:10][c:11]2[c:12][c:13]1[O:14][C:15][C:16][N:17]([C:18])[c:19]1[n:20][c:21][c:22][c:23]([C:24])[n:25]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | nH | [8]",
... |
[
"C[C@]1(CS(=O)(=O)N2CCc3cc(-c4ccc(Cl)cc4)ncc3C2)NC(=O)NC1=O"
] | [
"Clc1ccc(-c2cc3c(cn2)CNCC3)cc1",
"C[C@]1(CS(=O)(=O)Cl)NC(=O)NC1=O"
] | {
"product_str": "C[C@]1(CS(=O)(=O)N2CCc3cc(-c4ccc(Cl)cc4)ncc3C2)NC(=O)NC1=O",
"product_mapping": "[C:1][C@:2]1([C:3][S:4](=[O:5])(=[O:6])[N:7]2[C:8][C:9][c:10]3[c:11][c:12](-[c:13]4[c:14][c:15][c:16]([Cl:17])[c:18][c:19]4)[n:20][c:21][c:22]3[C:23]2)[N:24][C:25](=[O:26])[N:27][C:28]1=[O:29]",
"product_minimal_fun... |
[
"CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(OCC3CCCO3)cc2s1"
] | [
"CCNC(=O)Nc1nc2cc(Br)c(OCC3CCCO3)cc2s1",
"CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)cc(-c3ccccn3)c2s1"
] | {
"product_str": "CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(OCC3CCCO3)cc2s1",
"product_mapping": "[C:1][C:2][N:3][C:4](=[O:5])[N:6][c:7]1[n:8][c:9]2[c:10][c:11](-[c:12]3[c:13][n:14][c:15]([C:16]([C:17])([C:18])[O:19])[n:20][c:21]3)[c:22]([O:23][C:24][C:25]3[C:26][C:27][C:28][O:29]3)[c:30][c:31]2[s:32]1",
"product_mi... |
[
"CCN1CCc2nc(N)nc(-c3ccc(Cl)cc3)c2C1"
] | [
"Nc1nc2c(c(-c3ccc(Cl)cc3)n1)CNCC2",
"CCI"
] | {
"product_str": "CCN1CCc2nc(N)nc(-c3ccc(Cl)cc3)c2C1",
"product_mapping": "[C:1][C:2][N:3]1[C:4][C:5][c:6]2[n:7][c:8]([N:9])[n:10][c:11](-[c:12]3[c:13][c:14][c:15]([Cl:16])[c:17][c:18]3)[c:19]2[C:20]1",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [8]",
"aromatic ni... |
[
"C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(Br)cc1"
] | [
"C/C(=N\\[S@@](=O)C(C)(C)C)c1ccc(Br)cc1"
] | {
"product_str": "C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(Br)cc1",
"product_mapping": "[C:1][C@H:2]([N:3][S@@:4](=[O:5])[C:6]([C:7])([C:8])[C:9])[c:10]1[c:11][c:12][c:13]([Br:14])[c:15][c:16]1",
"product_minimal_funcgroup_info": [
"Secondary amines | N | [3]",
"benzene rings | c1ccc_cc1 | [10, 11, 12, 13, 15, 16]... |
[
"CCOC(=O)c1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1C"
] | [
"OB(O)c1ccccc1",
"CCOC(=O)c1cc(Br)n(S(=O)(=O)c2cccnc2)c1C"
] | {
"product_str": "CCOC(=O)c1cc(-c2ccccc2)n(S(=O)(=O)c2cccnc2)c1C",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[c:6]1[c:7][c:8](-[c:9]2[c:10][c:11][c:12][c:13][c:14]2)[n:15]([S:16](=[O:17])(=[O:18])[c:19]2[c:20][c:21][c:22][n:23][c:24]2)[c:25]1[C:26]",
"product_minimal_funcgroup_info": [
"aromatic nitroge... |
[
"CCN(CC)CCOCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21"
] | [
"O=C1Nc2cccnc2N(C(=O)CCl)c2ccccc21",
"CCN(CC)CCOCCC1CCCCN1"
] | {
"product_str": "CCN(CC)CCOCCC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21",
"product_mapping": "[C:1][C:2][N:3]([C:4][C:5])[C:6][C:7][O:8][C:9][C:10][C:11]1[C:12][C:13][C:14][C:15][N:16]1[C:17][C:18](=[O:19])[N:20]1[c:21]2[c:22][c:23][c:24][c:25][c:26]2[C:27](=[O:28])[N:29][c:30]2[c:31][c:32][c:33][n:34][c:35]21",
"p... |
[
"CC(C)(C)OC(=O)NCC1OCCc2sc(I)cc21"
] | [
"O=C1CCC(=O)N1I",
"CC(C)(C)OC(=O)NCC1OCCc2sccc21"
] | {
"product_str": "CC(C)(C)OC(=O)NCC1OCCc2sc(I)cc21",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[O:5][C:6](=[O:7])[N:8][C:9][C:10]1[O:11][C:12][C:13][c:14]2[s:15][c:16]([I:17])[c:18][c:19]21",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [6, 7]",
"carbonyl O, excluding COOH | C(=O | [6, 7]",
... |
[
"CC(C)(O)CNc1cc(Cl)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]"
] | [
"O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([N+](=O)[O-])c(F)cc1Cl",
"CC(C)(O)CN"
] | {
"product_str": "CC(C)(O)CNc1cc(Cl)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1[N+](=O)[O-]",
"product_mapping": "[C:1][C:2]([C:3])([O:4])[C:5][N:6][c:7]1[c:8][c:9]([Cl:10])[c:11]([C:12](=[O:13])[N:14][c:15]2[c:16][c:17][c:18]([O:19][C:20]([F:21])([F:22])[F:23])[c:24][c:25]2)[c:26][c:27]1[N+:28](=[O:29])[O-:30]",
"product_mi... |
[
"COc1ccc2ncc3c(c2n1)C=C([C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1)CN3Cc1ccccc1"
] | [
"COc1ccc2ncc(Cl)c(C=C(CNCc3ccccc3)[C@H]3CC[C@H](NC(=O)OC(C)(C)C)CC3)c2n1"
] | {
"product_str": "COc1ccc2ncc3c(c2n1)C=C([C@H]1CC[C@H](NC(=O)OC(C)(C)C)CC1)CN3Cc1ccccc1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]2[n:7][c:8][c:9]3[c:10]([c:11]2[n:12]1)[C:13]=[C:14]([C@H:15]1[C:16][C:17][C@H:18]([N:19][C:20](=[O:21])[O:22][C:23]([C:24])([C:25])[C:26])[C:27][C:28]1)[C:29][N:30]3[C:31][c:... |
[
"CCCS(=O)(=O)Nc1nc2ccncc2nc1OC(c1cccnc1)C(F)(F)F"
] | [
"CCCS(=O)(=O)Cl",
"Nc1nc2ccncc2nc1OC(c1cccnc1)C(F)(F)F"
] | {
"product_str": "CCCS(=O)(=O)Nc1nc2ccncc2nc1OC(c1cccnc1)C(F)(F)F",
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"product_minimal_funcgroup_info": [
... |
[
"O=C(CC12CC3CC(CC(C3)C1)C2)N1CCOCCOCCOCC1"
] | [
"C1COCCOCCOCCN1",
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"product_minimal_funcgroup_info": [
"carbonyl O | O=C | [1, 2]",
"... |
[
"COc1ccc(Nc2cc3c(cn2)cc(-c2cnn(C(=O)OC(C)(C)C)c2)n3C(=O)OC(C)(C)C)cc1OC"
] | [
"COc1ccc(N)cc1OC",
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] | {
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[
"Nc1cc(N)nc(SCC2=C(C(=O)O)N3C(=O)C(N)[C@H]3SC2)n1"
] | [
"Nc1cc(N)nc(S)n1",
"CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1"
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"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | ... |
[
"C#CCn1ccnc1[N+](=O)[O-]"
] | [
"O=[N+]([O-])c1ncc[nH]1",
"C#CCBr"
] | {
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"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [4]",
"aromatic nitrogens | n | [7]",
"Tertiary amines | n | [4]",
"Tertiary amines | n | [7]",
"Ter... |
[
"CN(C)CCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1"
] | [
"ClCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1",
"CN(C)CCCOc1ccc(O)cc1"
] | {
"product_str": "CN(C)CCCOc1ccc(OCCN2CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)cc1",
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[
"NCCC(C(=O)N1CCN(c2ncnc3[nH]ncc23)CC1)c1ccccc1Cl"
] | [
"CC(C)(C)OC(=O)NCCC(C(=O)O)c1ccccc1Cl",
"c1nc(N2CCNCC2)c2cn[nH]c2n1"
] | {
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"product_minimal_funcgroup_info": [
"aromati... |
[
"CO[C@H]1O[C@H](COC(=O)c2ccccc2C)[C@@H](F)[C@@]1(C)O"
] | [
"CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21",
"CO[C@H]1O[C@H](COC(=O)c2ccccc2C)[C@@H](F)[C@H]1O"
] | {
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"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | C@@]1_O | [... |
[
"COc1ccc(COC(=O)C2=C(CI)C[S@@](=O)[C@@H]3[C@H](NC(=O)/C(=N\\O[C@@H](CC(=O)OC(C)(C)C)C(=O)OCc4ccc(OC)cc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1"
] | [
"COc1ccc(COC(=O)C2=C(CCl)C[S@@](=O)[C@@H]3[C@H](NC(=O)/C(=N\\O[C@@H](CC(=O)OC(C)(C)C)C(=O)OCc4ccc(OC)cc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1",
"[I-]"
] | {
"product_str": "COc1ccc(COC(=O)C2=C(CI)C[S@@](=O)[C@@H]3[C@H](NC(=O)/C(=N\\O[C@@H](CC(=O)OC(C)(C)C)C(=O)OCc4ccc(OC)cc4)c4csc(NC(=O)OC(C)(C)C)n4)C(=O)N23)cc1",
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[
"N=C(Cc1ccccc1)Nc1ncccc1OCc1ccccc1Cl"
] | [
"Nc1ncccc1OCc1ccccc1Cl",
"CCOC(=N)Cc1ccccc1"
] | {
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"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [12]",
"Tertia... |
[
"CCCCCCCCCCCCCCc1ccc(O)c(C(=O)CCCCC)c1"
] | [
"CCCCCCCCCCCCCCc1ccc(OC(=O)CCCCC)cc1"
] | {
"product_str": "CCCCCCCCCCCCCCc1ccc(O)c(C(=O)CCCCC)c1",
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"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups... |
[
"NC(=O)c1cn2c(n1)-c1cc(Br)ccc1OC(C(=O)O)C2"
] | [
"NC(=O)c1cn2c(n1)-c1cc(Br)ccc1OC(CO)C2",
"CC(=O)OI(OC(C)=O)c1ccccc1"
] | {
"product_str": "NC(=O)c1cn2c(n1)-c1cc(Br)ccc1OC(C(=O)O)C2",
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"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | C(C(=O)O | [17, 18, 19... |
[
"CCOC(=O)[C@H]1CC[C@H](c2nc(C)c(C)s2)CC1"
] | [
"CCOC(=O)[C@H]1CC[C@H](c2nc(C)c(Br)s2)CC1",
"CN1CCN(C)C1=O"
] | {
"product_str": "CCOC(=O)[C@H]1CC[C@H](c2nc(C)c(C)s2)CC1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C@H:6]1[C:7][C:8][C@H:9]([c:10]2[n:11][c:12]([C:13])[c:14]([C:15])[s:16]2)[C:17][C:18]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [11]",
"carbonyl O | C(=O) | [4, 5]",
"ca... |
[
"CC1(C)C[C@@H](NS(=O)C(C)(C)C)c2ccc(C(F)(F)F)nc2O1"
] | [
"CC1(C)CC(=O)c2ccc(C(F)(F)F)nc2O1",
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] | {
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"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [2... |
[
"C[C@@H](c1ccc(Br)cc1)N(CC/C(=N/SC(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C"
] | [
"C[C@@H](c1ccc(Br)cc1)N(CCC(=O)c1ccccc1)C(=O)OC(C)(C)C",
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] | {
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[
"CCOS(=O)(=O)C=Cc1ccc(C)s1"
] | [
"Cc1ccc(C=O)s1",
"CCOS(=O)(=O)CP(=O)(CC)CC"
] | {
"product_str": "CCOS(=O)(=O)C=Cc1ccc(C)s1",
"product_mapping": "[C:1][C:2][O:3][S:4](=[O:5])(=[O:6])[C:7]=[C:8][c:9]1[c:10][c:11][c:12]([C:13])[s:14]1",
"product_minimal_funcgroup_info": [
"aryl methyl sites for hydroxylation | c | [12]",
"thiophene rings | c1ccc_s1 | [9, 10, 11, 12, 14]"
],
"produc... |
[
"CC1(CC2CCCC2)Cc2cc(OS(=O)(=O)C(F)(F)F)c(Cl)c(Cl)c2C1=O"
] | [
"CC1(CC2CCCC2)Cc2cc(O)c(Cl)c(Cl)c2C1=O",
"O=S(=O)(Cl)C(F)(F)F"
] | {
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"product_mapping": "[C:1][C:2]1([C:3][C:4]2[C:5][C:6][C:7][C:8]2)[C:9][c:10]2[c:11][c:12]([O:13][S:14](=[O:15])(=[O:16])[C:17]([F:18])([F:19])[F:20])[c:21]([Cl:22])[c:23]([Cl:24])[c:25]2[C:26]1=[O:27]",
"product_minimal_funcgroup_info": [
... |
[
"CC1(C)OC(C)(C)C(=O)C(c2cc(Oc3ccc(Cl)cc3Cl)ccc2C2CC2)C1=O"
] | [
"Oc1ccc(Cl)cc1Cl",
"CC1(C)OC(C)(C)C(=O)C(c2cc(Br)ccc2C2CC2)C1=O"
] | {
"product_str": "CC1(C)OC(C)(C)C(=O)C(c2cc(Oc3ccc(Cl)cc3Cl)ccc2C2CC2)C1=O",
"product_mapping": "[C:1][C:2]1([C:3])[O:4][C:5]([C:6])([C:7])[C:8](=[O:9])[C:10]([c:11]2[c:12][c:13]([O:14][c:15]3[c:16][c:17][c:18]([Cl:19])[c:20][c:21]3[Cl:22])[c:23][c:24][c:25]2[C:26]2[C:27][C:28]2)[C:29]1=[O:30]",
"product_minimal_... |
[
"CCOC(=O)c1cccnc1Nc1cc(-c2ccc(F)cc2)nn1-c1ccccc1Cl"
] | [
"Nc1cc(-c2ccc(F)cc2)nn1-c1ccccc1Cl",
"CCOC(=O)c1cccnc1Cl"
] | {
"product_str": "CCOC(=O)c1cccnc1Nc1cc(-c2ccc(F)cc2)nn1-c1ccccc1Cl",
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"product_minimal_funcgroup... |
[
"COC(=O)C1CCC(C(=O)c2ccccc2F)CC1"
] | [
"Fc1ccccc1[Zn+]",
"COC(=O)[C@H]1CC[C@H](C(=O)O)CC1"
] | {
"product_str": "COC(=O)C1CCC(C(=O)c2ccccc2F)CC1",
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"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [3, 4]",
"carbonyl O | C(=O | [9, 10]",
"carbonyl O, ... |
[
"O=C(CCNCc1cccs1)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21"
] | [
"NCCC(=O)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21",
"O=Cc1cccs1"
] | {
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"product_mapping": "[O:1]=[C:2]([C:3][C:4][N:5][C:6][c:7]1[c:8][c:9][c:10][s:11]1)[N:12][C:13][C:14](=[O:15])[N:16]1[C:17][c:18]2[c:19][c:20][c:21][c:22][c:23]2[O:24][c:25]2[c:26][c:27][c:28]([Cl:29])[c:30][c:31]21",
"product_minimal_funcgroup_i... |
[
"Clc1cncc(OC2CCCc3ccccc32)n1"
] | [
"Clc1cncc(Cl)n1",
"OC1CCCc2ccccc21"
] | {
"product_str": "Clc1cncc(OC2CCCc3ccccc32)n1",
"product_mapping": "[Cl:1][c:2]1[c:3][n:4][c:5][c:6]([O:7][C:8]2[C:9][C:10][C:11][c:12]3[c:13][c:14][c:15][c:16][c:17]32)[n:18]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [4]",
"aromatic nitrogens | n1 | [18]",
"Tertiary amines | n ... |
[
"CCOC(=O)CCCCCCCC=Cc1ccccc1F"
] | [
"C=Cc1ccccc1F",
"C=CCCCCCCCC(=O)OCC"
] | {
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"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C:6][C:7][C:8][C:9][C:10][C:11][C:12][C:13]=[C:14][c:15]1[c:16][c:17][c:18][c:19][c:20]1[F:21]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O, excluding COOH | C(=O | [4, 5]",
... |
[
"O=C1c2ccccc2C(Nc2ccc(Cl)cc2)N1CCCN1CC=C(c2ccccc2)CC1"
] | [
"Nc1ccc(Cl)cc1",
"O=C1c2ccccc2C(O)N1CCCN1CC=C(c2ccccc2)CC1"
] | {
"product_str": "O=C1c2ccccc2C(Nc2ccc(Cl)cc2)N1CCCN1CC=C(c2ccccc2)CC1",
"product_mapping": "[O:1]=[C:2]1[c:3]2[c:4][c:5][c:6][c:7][c:8]2[C:9]([N:10][c:11]2[c:12][c:13][c:14]([Cl:15])[c:16][c:17]2)[N:18]1[C:19][C:20][C:21][N:22]1[C:23][C:24]=[C:25]([c:26]2[c:27][c:28][c:29][c:30][c:31]2)[C:32][C:33]1",
"product_m... |
[
"O=C1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1"
] | [
"O[C@H]1CC[C@H](Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1"
] | {
"product_str": "O=C1CCC(Nc2nc(NCc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1",
"product_mapping": "[O:1]=[C:2]1[C:3][C:4][C:5]([N:6][c:7]2[n:8][c:9]([N:10][C:11][c:12]3[c:13][c:14][c:15][c:16][c:17]3)[c:18]3[n:19][c:20][n:21]([C:22]4[C:23][C:24][C:25][C:26]4)[c:27]3[n:28]2)[C:29][C:30]1",
"product_minimal_funcgroup_info": [... |
[
"CC(C)(C)[S@@](=O)/N=C/c1cc2cccc(Cl)c2nc1Cl"
] | [
"O=Cc1cc2cccc(Cl)c2nc1Cl",
"CC(C)(C)[S@](N)=O"
] | {
"product_str": "CC(C)(C)[S@@](=O)/N=C/c1cc2cccc(Cl)c2nc1Cl",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S@@:5](=[O:6])/[N:7]=[C:8]/[c:9]1[c:10][c:11]2[c:12][c:13][c:14][c:15]([Cl:16])[c:17]2[n:18][c:19]1[Cl:20]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [18]",
"Tertiary amines | N... |
[
"Cc1ccccc1-c1nsc(SN)n1"
] | [
"Cc1ccccc1-c1nsc(S)n1",
"[NH4+]"
] | {
"product_str": "Cc1ccccc1-c1nsc(SN)n1",
"product_mapping": "[C:1][c:2]1[c:3][c:4][c:5][c:6][c:7]1-[c:8]1[n:9][s:10][c:11]([S:12][N:13])[n:14]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [9]",
"aromatic nitrogens | n1 | [14]",
"Tertiary amines | n | [9]",
"Tertiary amines | n... |
[
"COc1ccc(OC(F)(F)F)cc1CNC(=O)c1cn2cc(Br)ccc2n1"
] | [
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"COc1ccc(OC(F)(F)F)cc1CN"
] | {
"product_str": "COc1ccc(OC(F)(F)F)cc1CNC(=O)c1cn2cc(Br)ccc2n1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]([O:7][C:8]([F:9])([F:10])[F:11])[c:12][c:13]1[C:14][N:15][C:16](=[O:17])[c:18]1[c:19][n:20]2[c:21][c:22]([Br:23])[c:24][c:25][c:26]2[n:27]1",
"product_minimal_funcgroup_info": [
"aromatic nitr... |
[
"NS(=O)(=O)CC[C@H]1CO1"
] | [
"CS(N)(=O)=O",
"ClC[C@@H]1CO1"
] | {
"product_str": "NS(=O)(=O)CC[C@H]1CO1",
"product_mapping": "[N:1][S:2](=[O:3])(=[O:4])[C:5][C:6][C@H:7]1[C:8][O:9]1",
"product_minimal_funcgroup_info": [
"Primary amines | N | [1]",
"epoxide rings | C@H]1CO1 | [7, 8, 9]",
"ether oxygens (including phenoxy) | C@H]1CO1 | [7, 8, 9]",
"sulfonamides ... |
[
"O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCCC4)ccc3[nH]2)cc1)C1CCCCC1"
] | [
"Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1",
"O=C(Cl)C1CCCCC1"
] | {
"product_str": "O=C(Nc1ccc(-c2nc3cc(NC(=O)C4CCCCC4)ccc3[nH]2)cc1)C1CCCCC1",
"product_mapping": "[O:1]=[C:2]([N:3][c:4]1[c:5][c:6][c:7](-[c:8]2[n:9][c:10]3[c:11][c:12]([N:13]C(=O)C4C[C:18][C:19]CC4)[c:22][c:23][c:24]3[n:25]2)[c:26][c:27]1)[C:28]1[C:29][C:30]CC[C:33]1",
"product_minimal_funcgroup_info": [
"ar... |
[
"CCOC(=O)c1ccc(OCC#Cc2ccccc2)c(OC)c1"
] | [
"CCOC(=O)c1ccc(O)c(OC)c1",
"BrCC#Cc1ccccc1"
] | {
"product_str": "CCOC(=O)c1ccc(OCC#Cc2ccccc2)c(OC)c1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[c:6]1[c:7][c:8][c:9]([O:10][C:11][C:12]#[C:13][c:14]2[c:15][c:16][c:17][c:18][c:19]2)[c:20]([O:21][C:22])[c:23]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O, excludi... |
[
"O=C(O)c1ccc(CCc2ccc(C(=O)O)cc2)cc1"
] | [
"O=C(O)c1ccc(/C=C/c2ccc(C(=O)O)cc2)cc1"
] | {
"product_str": "O=C(O)c1ccc(CCc2ccc(C(=O)O)cc2)cc1",
"product_mapping": "[O:1]=[C:2]([O:3])[c:4]1[c:5][c:6][c:7]([C:8][C:9][c:10]2[c:11][c:12][c:13]([C:14](=[O:15])[O:16])[c:17][c:18]2)[c:19][c:20]1",
"product_minimal_funcgroup_info": [
"Aromatic carboxylic acide | O=C(O)c | [1, 2, 3, 4]",
"Aromatic car... |
[
"COC(=O)c1sc2c(c1N=C1CCCN1C)c1ccccc1c(=O)n2-c1ccccc1C"
] | [
"COC(=O)c1sc2c(c1N)c1ccccc1c(=O)n2-c1ccccc1C",
"CN1CCCC1=O"
] | {
"product_str": "COC(=O)c1sc2c(c1N=C1CCCN1C)c1ccccc1c(=O)n2-c1ccccc1C",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[s:6][c:7]2[c:8]([c:9]1[N:10]=[C:11]1[C:12][C:13][C:14][N:15]1[C:16])[c:17]1[c:18][c:19][c:20][c:21][c:22]1[c:23](=[O:24])[n:25]2-[c:26]1[c:27][c:28][c:29][c:30][c:31]1[C:32]",
"product_minima... |
[
"O=C(Nc1ccc(Cl)cc1)NC(C(=O)NC1=CCC(=NN2CCCC2)C=C1)c1ccccc1Br"
] | [
"CN1CCN=C1c1ccc(NC(=O)C(NC(=O)Nc2ccc(Cl)cc2)c2ccccc2Br)cc1",
"NC1=CCC(=NN2CCCC2)C=C1"
] | {
"product_str": "O=C(Nc1ccc(Cl)cc1)NC(C(=O)NC1=CCC(=NN2CCCC2)C=C1)c1ccccc1Br",
"product_mapping": "[O:1]=[C:2]([N:3][c:4]1[c:5][c:6][c:7]([Cl:8])[c:9][c:10]1)[N:11][C:12]([C:13](=[O:14])[N:15][C:16]1=[C:17][C:18][C:19](=[N:20][N:21]2[C:22][C:23][C:24][C:25]2)[C:26]=[C:27]1)[c:28]1[c:29][c:30][c:31][c:32][c:33]1[Br... |
[
"CNc1ccc2ccn3cccc3c(=O)c2c1"
] | [
"CCOC(OCC)OCC",
"Nc1ccc2ccn3cccc3c(=O)c2c1"
] | {
"product_str": "CNc1ccc2ccn3cccc3c(=O)c2c1",
"product_mapping": "[C:1][N:2][c:3]1[c:4][c:5][c:6]2[c:7][c:8][n:9]3[c:10][c:11][c:12][c:13]3[c:14](=[O:15])[c:16]2[c:17]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [9]",
"Tertiary amines | n | [9]",
"Secondary amines | N | [2]",
... |
[
"CC(C)(C)O[C@@H]1C[C@@H](C(=O)NCC=O)N(C(=O)OCc2ccccc2)C1"
] | [
"COC(CNC(=O)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)OCc1ccccc1)OC"
] | {
"product_str": "CC(C)(C)O[C@@H]1C[C@@H](C(=O)NCC=O)N(C(=O)OCc2ccccc2)C1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[O:5][C@@H:6]1[C:7][C@@H:8]([C:9](=[O:10])[N:11][C:12][C:13]=[O:14])[N:15]([C:16](=[O:17])[O:18][C:19][c:20]2[c:21][c:22][c:23][c:24][c:25]2)[C:26]1",
"product_minimal_funcgroup_info": [
"ca... |
[
"CCCN1CC(C)=C(NS(C)(=O)=O)C2=C1N1CN(OC(F)F)C=C1C=N2"
] | [
"CCCN1CC(C)=C(NS(C)(=O)=O)C2=C1N1CN(O)C=C1C=N2",
"O=C(O)C(F)(F)Cl"
] | {
"product_str": "CCCN1CC(C)=C(NS(C)(=O)=O)C2=C1N1CN(OC(F)F)C=C1C=N2",
"product_mapping": "[C:1][C:2][C:3][N:4]1[C:5][C:6]([C:7])=[C:8]([N:9][S:10]([C:11])(=[O:12])=[O:13])[C:14]2=[C:15]1[N:16]1[C:17][N:18]([O:19][C:20]([F:21])[F:22])[C:23]=[C:24]1[C:25]=[N:26]2",
"product_minimal_funcgroup_info": [
"Imines |... |
[
"O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CNCCNCCO)ccc1Cl"
] | [
"NCCNCCO",
"O=Cc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1"
] | {
"product_str": "O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CNCCNCCO)ccc1Cl",
"product_mapping": "[O:1]=[C:2]([N:3][C:4][C:5]12[C:6][C:7]3[C:8][C:9]([C:10][C:11]([C:12]3)[C:13]1)[C:14]2)[c:15]1[c:16][c:17]([C:18][N:19][C:20][C:21][N:22][C:23][C:24][O:25])[c:26][c:27][c:28]1[Cl:29]",
"product_minimal_funcgroup_info": [
... |
[
"COc1ccc2cc(C(=O)O)c(NCCCNC(=O)OC(C)(C)C)nc2c1"
] | [
"CC(C)(C)OC(=O)NCCCN",
"COc1ccc2cc(C(=O)O)c(Cl)nc2c1"
] | {
"product_str": "COc1ccc2cc(C(=O)O)c(NCCCNC(=O)OC(C)(C)C)nc2c1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]2[c:7][c:8]([C:9](=[O:10])[O:11])[c:12]([N:13][C:14][C:15][C:16][N:17][C:18](=[O:19])[O:20][C:21]([C:22])([C:23])[C:24])[n:25][c:26]2[c:27]1",
"product_minimal_funcgroup_info": [
"Aromatic carb... |
[
"CCOc1c(Cl)cccc1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(CCN1CCOCC1)C(=O)N2"
] | [
"CCOc1c(Cl)cccc1CNC",
"O=C(O)/C=C/c1cnc2c(c1)CN(CCN1CCOCC1)C(=O)N2"
] | {
"product_str": "CCOc1c(Cl)cccc1CN(C)C(=O)/C=C/c1cnc2c(c1)CN(CCN1CCOCC1)C(=O)N2",
"product_mapping": "[C:1][C:2][O:3][c:4]1[c:5]([Cl:6])[c:7][c:8][c:9][c:10]1[C:11][N:12]([C:13])[C:14](=[O:15])/[C:16]=[C:17]/[c:18]1[c:19][n:20][c:21]2[c:22]([c:23]1)[C:24][N:25]([C:26][C:27][N:28]1[C:29][C:30][O:31][C:32][C:33]1)[C... |
[
"COC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C#Cc4cccc(S(C)(=O)=O)c4)n3)nc12"
] | [
"CS(=O)(=O)c1cccc(C#Cc2cccc(C(=O)O)n2)c1",
"COC(=O)c1cccc2[nH]c(N)nc12"
] | {
"product_str": "COC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C#Cc4cccc(S(C)(=O)=O)c4)n3)nc12",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[c:6][c:7][c:8][c:9]2[n:10][c:11]([N:12][C:13](=[O:14])[c:15]3[c:16][c:17][c:18][c:19]([C:20]#[C:21][c:22]4[c:23][c:24][c:25][c:26]([S:27]([C:28])(=[O:29])=[O:30])[c:31]4)[n:32]3)[n:... |
[
"OC1(C(CN2CCN(CCc3ccccc3)CC2)c2cccc(Cl)c2)CCCCC1"
] | [
"O=CCc1ccccc1",
"OC1(C(CN2CCNCC2)c2cccc(Cl)c2)CCCCC1"
] | {
"product_str": "OC1(C(CN2CCN(CCc3ccccc3)CC2)c2cccc(Cl)c2)CCCCC1",
"product_mapping": "[O:1][C:2]1([C:3]([C:4][N:5]2[C:6][C:7][N:8]([C:9][C:10][c:11]3[c:12][c:13][c:14][c:15][c:16]3)[C:17][C:18]2)[c:19]2[c:20][c:21][c:22][c:23]([Cl:24])[c:25]2)[C:26][C:27][C:28][C:29][C:30]1",
"product_minimal_funcgroup_info": [... |
[
"CC(C)(C)[S@](=O)N[C@@](CCO)(c1cc(Br)ccc1F)C(F)F"
] | [
"COC(=O)C[C@](N[S@@](=O)C(C)(C)C)(c1cc(Br)ccc1F)C(F)F"
] | {
"product_str": "CC(C)(C)[S@](=O)N[C@@](CCO)(c1cc(Br)ccc1F)C(F)F",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S@:5](=[O:6])[N:7][C@@:8]([C:9][C:10][O:11])([c:12]1[c:13][c:14]([Br:15])[c:16][c:17][c:18]1[F:19])[C:20]([F:21])[F:22]",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO) | [10,... |
[
"Cc1ccccc1OCC(O)CNCc1ccc(-n2ccnc2)cc1"
] | [
"Cc1ccccc1OCC1CO1",
"NCc1ccc(-n2ccnc2)cc1"
] | {
"product_str": "Cc1ccccc1OCC(O)CNCc1ccc(-n2ccnc2)cc1",
"product_mapping": "[C:1][c:2]1[c:3][c:4][c:5][c:6][c:7]1[O:8][C:9][C:10]([O:11])[C:12][N:13][C:14][c:15]1[c:16][c:17][c:18](-[n:19]2[c:20][c:21][n:22][c:23]2)[c:24][c:25]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | C(O | [10, 11... |
[
"CC(C)(C)c1ccc(S(=O)c2ccccc2)cc1"
] | [
"CC(C)(C)c1ccc(Sc2ccccc2)cc1",
"OO"
] | {
"product_str": "CC(C)(C)c1ccc(S(=O)c2ccccc2)cc1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[c:5]1[c:6][c:7][c:8]([S:9](=[O:10])[c:11]2[c:12][c:13][c:14][c:15][c:16]2)[c:17][c:18]1",
"product_minimal_funcgroup_info": [
"benzene rings | c1ccc_cc1 | [5, 6, 7, 8, 17, 18]",
"benzene rings | c2ccccc2 | [11... |
[
"CC(C)Cc1cc(C(=O)OC(C)(C)C)cc(Cl)n1"
] | [
"CC(C)C[Mg]Cl",
"CC(C)(C)OC(=O)c1cc(Cl)nc(Cl)c1"
] | {
"product_str": "CC(C)Cc1cc(C(=O)OC(C)(C)C)cc(Cl)n1",
"product_mapping": "[C:1][C:2]([C:3])[C:4][c:5]1[c:6][c:7]([C:8](=[O:9])[O:10][C:11]([C:12])([C:13])[C:14])[c:15][c:16]([Cl:17])[n:18]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n1 | [18]",
"carbonyl O | C(=O | [8, 9]",
"carbonyl... |
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