products list | reactants list | info dict |
|---|---|---|
[
"COC(=O)CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)OC(C)(C)C)cc1"
] | [
"COC(=O)CCc1ccc(C(=O)NC[C@H](N)C(=O)OC(C)(C)C)cc1",
"O=S(=O)(Cl)c1cccc2ccccc12"
] | {
"product_str": "COC(=O)CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2cccc3ccccc23)C(=O)OC(C)(C)C)cc1",
"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](=[O:12])[N:13][C:14][C@H:15]([N:16][S:17](=[O:18])(=[O:19])[c:20]2[c:21][c:22][c:23][c:24]3[c:25][c:26][c:27][c:28][c:29]23)[C:30](=[O:31])[O... |
[
"COC(=O)[C@@H]1CC=C[C@@H]1C1SCCCS1"
] | [
"C=[N+]=[N-]",
"O=C(O)[C@@H]1CC=C[C@@H]1C1SCCCS1"
] | {
"product_str": "COC(=O)[C@@H]1CC=C[C@@H]1C1SCCCS1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C@@H:5]1[C:6][C:7]=[C:8][C@@H:9]1[C:10]1[S:11][C:12][C:13][C:14][S:15]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O) | [3, 4]",
"carbonyl O, excluding COOH | C(=O) | [3, 4]",
"allylic oxidati... |
[
"O=S(=O)(Nc1ccncn1)c1ccc2c(N3CCCC(c4cccc(F)c4)C3)nccc2c1"
] | [
"Fc1cccc(C2CCCNC2)c1",
"O=S(=O)(Nc1ccncn1)c1ccc2c(Cl)nccc2c1"
] | {
"product_str": "O=S(=O)(Nc1ccncn1)c1ccc2c(N3CCCC(c4cccc(F)c4)C3)nccc2c1",
"product_mapping": "[O:1]=[S:2](=[O:3])([N:4][c:5]1[c:6][c:7][n:8][c:9][n:10]1)[c:11]1[c:12][c:13][c:14]2[c:15]([N:16]3[C:17][C:18][C:19][C:20]([c:21]4[c:22][c:23][c:24][c:25]([F:26])[c:27]4)[C:28]3)[n:29][c:30][c:31][c:32]2[c:33]1",
"pro... |
[
"CC(C)C(O)(c1ccc2cc(-c3ccccc3)ccc2c1)c1c[nH]cn1"
] | [
"OB(O)c1ccccc1",
"CC(C)C(O)(c1ccc2cc(OS(=O)(=O)C(F)(F)F)ccc2c1)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1"
] | {
"product_str": "CC(C)C(O)(c1ccc2cc(-c3ccccc3)ccc2c1)c1c[nH]cn1",
"product_mapping": "[C:1][C:2]([C:3])[C:4]([O:5])([c:6]1[c:7][c:8][c:9]2[c:10][c:11](-[c:12]3[c:13][c:14][c:15][c:16][c:17]3)[c:18][c:19][c:20]2[c:21]1)[c:22]1[c:23][n:24][c:25][n:26]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl ... |
[
"O=C(NCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)N1C(=O)OCC1c1ccc(F)c(Cl)c1"
] | [
"NCCCN1CCC(c2ccccc2)(c2ccccc2)CC1",
"O=C1OCC(c2ccc(F)c(Cl)c2)N1C(=O)Oc1ccc([N+](=O)[O-])cc1"
] | {
"product_str": "O=C(NCCCN1CCC(c2ccccc2)(c2ccccc2)CC1)N1C(=O)OCC1c1ccc(F)c(Cl)c1",
"product_mapping": "[O:1]=[C:2]([N:3][C:4][C:5][C:6][N:7]1[C:8][C:9][C:10]([c:11]2[c:12][c:13][c:14][c:15][c:16]2)([c:17]2[c:18][c:19][c:20][c:21][c:22]2)[C:23][C:24]1)[N:25]1[C:26](=[O:27])[O:28][C:29][C:30]1[c:31]1[c:32][c:33][c:3... |
[
"CSc1sc(C(N)=O)c2c1-c1sc(-c3ccccc3)cc1CC2"
] | [
"CSc1sc(C(=O)O)c2c1-c1sc(-c3ccccc3)cc1CC2",
"Clc1ncco1"
] | {
"product_str": "CSc1sc(C(N)=O)c2c1-c1sc(-c3ccccc3)cc1CC2",
"product_mapping": "[C:1][S:2][c:3]1[s:4][c:5]([C:6]([N:7])=[O:8])[c:9]2[c:10]1-[c:11]1[s:12][c:13](-[c:14]3[c:15][c:16][c:17][c:18][c:19]3)[c:20][c:21]1[C:22][C:23]2",
"product_minimal_funcgroup_info": [
"carbonyl O | C_O | [6, 8]",
"carbonyl O... |
[
"CCN(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCN(C(C)=N)CC2)cc1"
] | [
"CCOC(C)=N",
"CCN(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCNCC2)cc1"
] | {
"product_str": "CCN(C/C=C/c1cccc(C(=N)N)c1)c1ccc(OC2CCN(C(C)=N)CC2)cc1",
"product_mapping": "[C:1][C:2][N:3]([C:4]/[C:5]=[C:6]/[c:7]1[c:8][c:9][c:10][c:11]([C:12](=[N:13])[N:14])[c:15]1)[c:16]1[c:17][c:18][c:19]([O:20][C:21]2[C:22][C:23][N:24]([C:25]([C:26])=[N:27])[C:28][C:29]2)[c:30][c:31]1",
"product_minimal... |
[
"ClCCCc1cccnc1"
] | [
"OCCCc1cccnc1",
"O=P(Cl)(Cl)Cl"
] | {
"product_str": "ClCCCc1cccnc1",
"product_mapping": "[Cl:1][C:2][C:3][C:4][c:5]1[c:6][c:7][c:8][n:9][c:10]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [9]",
"Tertiary amines | n | [9]",
"alkyl halides | ClC | [1, 2]",
"aryl methyl sites for hydroxylation | c | [5]",
"halo... |
[
"N#CC(=Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F"
] | [
"N#CC(=Cc1ccccc1)C(=O)O",
"Oc1c(F)c(F)c(F)c(F)c1F"
] | {
"product_str": "N#CC(=Cc1ccccc1)C(=O)Oc1c(F)c(F)c(F)c(F)c1F",
"product_mapping": "[N:1]#[C:2][C:3](=[C:4][c:5]1[c:6][c:7][c:8][c:9][c:10]1)[C:11](=[O:12])[O:13][c:14]1[c:15]([F:16])[c:17]([F:18])[c:19]([F:20])[c:21]([F:22])[c:23]1[F:24]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [11, 12]",
... |
[
"COC(=O)[C@@H](C)NCc1ccc(-c2ccccc2C#N)cc1"
] | [
"N#Cc1ccccc1-c1ccc(C=O)cc1",
"COC(=O)[C@@H](C)N"
] | {
"product_str": "COC(=O)[C@@H](C)NCc1ccc(-c2ccccc2C#N)cc1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C@@H:5]([C:6])[N:7][C:8][c:9]1[c:10][c:11][c:12](-[c:13]2[c:14][c:15][c:16][c:17][c:18]2[C:19]#[N:20])[c:21][c:22]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O) | [3, 4]",
"carbonyl O, exc... |
[
"CN(C)C[C@H]1CC[C@H](Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)nc23)CC1"
] | [
"CN(C)C[C@H]1CC[C@H](Nc2c(S(C)(=O)=O)cnc3ccc(Cl)nc23)CC1",
"CC1(C)OB(c2cc(F)c(O)c(Cl)c2)OC1(C)C"
] | {
"product_str": "CN(C)C[C@H]1CC[C@H](Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(F)c(O)c(Cl)c4)nc23)CC1",
"product_mapping": "[C:1][N:2]([C:3])[C:4][C@H:5]1[C:6][C:7][C@H:8]([N:9][c:10]2[c:11]([S:12]([C:13])(=[O:14])=[O:15])[c:16][n:17][c:18]3[c:19][c:20][c:21](-[c:22]4[c:23][c:24]([F:25])[c:26]([O:27])[c:28]([Cl:29])[c:30]4)[n... |
[
"Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Oc1cc(N2CCOCC2)ccc1C#N"
] | [
"Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Oc1cc(Br)ccc1C#N",
"C1COCCN1"
] | {
"product_str": "Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Oc1cc(N2CCOCC2)ccc1C#N",
"product_mapping": "[C:1][c:2]1[c:3](-[c:4]2[c:5][c:6][c:7][c:8][n:9]2)[n:10][c:11]2[c:12][c:13]([F:14])[c:15][c:16][c:17]2[c:18]1[O:19][c:20]1[c:21][c:22]([N:23]2[C:24][C:25][O:26][C:27][C:28]2)[c:29][c:30][c:31]1[C:32]#[N:33]",
"product_min... |
[
"CC(C)(C)[S@](=O)/N=C/C1COC1"
] | [
"O=CC1COC1",
"CC(C)(C)[S@@](N)=O"
] | {
"product_str": "CC(C)(C)[S@](=O)/N=C/C1COC1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S@:5](=[O:6])/[N:7]=[C:8]/[C:9]1[C:10][O:11][C:12]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [7]",
"ether oxygens (including phenoxy) | COC1 | [10, 11, 12]"
],
"product_smiles_stat": {
... |
[
"Oc1cnc2ccsc2c1"
] | [
"O=S(=O)(O)O",
"Nc1cnc2ccsc2c1"
] | {
"product_str": "Oc1cnc2ccsc2c1",
"product_mapping": "[O:1][c:2]1[c:3][n:4][c:5]2[c:6][c:7][s:8][c:9]2[c:10]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [4]",
"aromatic hydroxyl groups | Oc | [1, 2]",
"Tertiary amines | n | [4]",
"Bicyclic | c_c | [5, 9]",
"pyridine rings... |
[
"C=C(C)Cc1c(O)c(C(C)(C)C)cc2c1CC1(CCCCCC1)O2"
] | [
"C=C(C)COc1cc2c(cc1C(C)(C)C)OC1(CCCCCC1)C2"
] | {
"product_str": "C=C(C)Cc1c(O)c(C(C)(C)C)cc2c1CC1(CCCCCC1)O2",
"product_mapping": "[C:1]=[C:2]([C:3])[C:4][c:5]1[c:6]([O:7])[c:8]([C:9]([C:10])([C:11])[C:12])[c:13][c:14]2[c:15]1[C:16][C:17]1([C:18][C:19][C:20][C:21][C:22][C:23]1)[O:24]2",
"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups | c(O |... |
[
"CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2)cc1NC(=O)CC(=O)c1cccc(-c2cccnc2)c1"
] | [
"CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2)cc1N",
"CC(C)(C)OC(=O)CC(=O)c1cccc(-c2cccnc2)c1"
] | {
"product_str": "CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2)cc1NC(=O)CC(=O)c1cccc(-c2cccnc2)c1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[O:5][C:6](=[O:7])[N:8][c:9]1[c:10][c:11][c:12]([C:13]#[C:14][c:15]2[c:16][c:17][c:18][c:19][c:20]2)[c:21][c:22]1[N:23][C:24](=[O:25])[C:26][C:27](=[O:28])[c:29]1[c:30][c:31][c:32][c:3... |
[
"N=C(NO)c1cccc2c1CCC2=Nn1cc(-c2ccc(-c3ccccc3)cc2)nc1N"
] | [
"N=C(NO)c1cccc2c1CCC2=NO",
"Nc1nc(-c2ccc(-c3ccccc3)cc2)cn1N"
] | {
"product_str": "N=C(NO)c1cccc2c1CCC2=Nn1cc(-c2ccc(-c3ccccc3)cc2)nc1N",
"product_mapping": "[N:1]=[C:2]([N:3][O:4])[c:5]1[c:6][c:7][c:8][c:9]2[c:10]1[C:11][C:12][C:13]2=[N:14][n:15]1[c:16][c:17](-[c:18]2[c:19][c:20][c:21](-[c:22]3[c:23][c:24][c:25][c:26][c:27]3)[c:28][c:29]2)[n:30][c:31]1[N:32]",
"product_minima... |
[
"COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)[C@H](CCC(=O)N(C)C)C[C@@H]3c3ccc(OC)cc3)cc21"
] | [
"CNC",
"COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)[C@H](CCC(=O)O)C[C@@H]3c3ccc(OC)cc3)cc21"
] | {
"product_str": "COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OCc4ccccc4)[C@H](CCC(=O)N(C)C)C[C@@H]3c3ccc(OC)cc3)cc21",
"product_mapping": "[C:1][O:2][C:3][C:4][C:5][N:6]1[C:7][C:8][O:9][c:10]2[c:11][c:12][c:13]([C:14][O:15][C@H:16]3[C:17][N:18]([C:19](=[O:20])[O:21][C:22][c:23]4[c:24][c:25][c:26][c:27][c:28]4)[C@H:29]([C:30][... |
[
"COc1cc(-c2noc3c2CCCC3O)ccc1-n1cnc(C)c1"
] | [
"COc1cc(-c2noc3c2CCCC3=O)ccc1-n1cnc(C)c1"
] | {
"product_str": "COc1cc(-c2noc3c2CCCC3O)ccc1-n1cnc(C)c1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5](-[c:6]2[n:7][o:8][c:9]3[c:10]2[C:11][C:12][C:13][C:14]3[O:15])[c:16][c:17][c:18]1-[n:19]1[c:20][n:21][c:22]([C:23])[c:24]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | C3O | [14, 15]... |
[
"Cc1coc2c1/C(=N/NC(=N)N)CC(c1cccc(Cl)c1Cl)C2"
] | [
"Cc1coc2c1C(=O)CC(c1cccc(Cl)c1Cl)C2",
"N=C(N)NN"
] | {
"product_str": "Cc1coc2c1/C(=N/NC(=N)N)CC(c1cccc(Cl)c1Cl)C2",
"product_mapping": "[C:1][c:2]1[c:3][o:4][c:5]2[c:6]1/[C:7](=[N:8]/[N:9][C:10](=[N:11])[N:12])[C:13][C:14]([c:15]1[c:16][c:17][c:18][c:19]([Cl:20])[c:21]1[Cl:22])[C:23]2",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [8]",
"Seco... |
[
"CCN1CCOC(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)C1"
] | [
"CCN1CCOC(c2ccc(N)cc2)C1",
"CN(c1ccccc1-c1ccc2cnc(S(C)=O)nn12)S(C)(=O)=O"
] | {
"product_str": "CCN1CCOC(c2ccc(Nc3ncc4ccc(-c5ccccc5N(C)S(C)(=O)=O)n4n3)cc2)C1",
"product_mapping": "[C:1][C:2][N:3]1[C:4][C:5][O:6][C:7]([c:8]2[c:9][c:10][c:11]([N:12][c:13]3[n:14][c:15][c:16]4[c:17][c:18][c:19](-[c:20]5[c:21][c:22][c:23][c:24][c:25]5[N:26]([C:27])[S:28]([C:29])(=[O:30])=[O:31])[n:32]4[n:33]3)[c:... |
[
"CCOC(=O)Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2"
] | [
"O=S(=O)(NCC1Cc2ccccc2C1)c1ccc(Cl)cc1",
"CCOC(=O)C(Cl)SC"
] | {
"product_str": "CCOC(=O)Cc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C:6][c:7]1[c:8][c:9][c:10]2[c:11]([c:12]1)[C:13][C:14]([C:15][N:16][S:17](=[O:18])(=[O:19])[c:20]1[c:21][c:22][c:23]([Cl:24])[c:25][c:26]1)[C:27]2",
"product_minimal_funcgroup_info": [
"carbo... |
[
"CC1(C)CON(Cc2cc(NN)c(Cl)cc2Cl)C1=O"
] | [
"O=N[O-]",
"CC1(C)CON(Cc2cc(N)c(Cl)cc2Cl)C1=O"
] | {
"product_str": "CC1(C)CON(Cc2cc(NN)c(Cl)cc2Cl)C1=O",
"product_mapping": "[C:1][C:2]1([C:3])[C:4][O:5][N:6]([C:7][c:8]2[c:9][c:10]([N:11][N:12])[c:13]([Cl:14])[c:15][c:16]2[Cl:17])[C:18]1=[O:19]",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [10]",
"carbonyl O | C1... |
[
"CC(C)(C)OC(=O)NCCc1cc2c(cc1I)CCCN2"
] | [
"CC(C)(C)OC(=O)NCCc1ccc2c(c1)NCCC2",
"O=I(=O)Cl"
] | {
"product_str": "CC(C)(C)OC(=O)NCCc1cc2c(cc1I)CCCN2",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[O:5][C:6](=[O:7])[N:8][C:9][C:10][c:11]1[c:12][c:13]2[c:14]([c:15][c:16]1[I:17])[C:18][C:19][C:20][N:21]2",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [6, 7]",
"carbonyl O, excluding COOH | C(... |
[
"COc1cc(-c2oc3ccccc3c(=O)c2C(=O)NCCN2CCN(c3ccccn3)CC2)cc(OC)c1OC"
] | [
"COc1cc(-c2oc3ccccc3c(=O)c2C(=O)NCCBr)cc(OC)c1OC",
"c1ccc(N2CCNCC2)nc1"
] | {
"product_str": "COc1cc(-c2oc3ccccc3c(=O)c2C(=O)NCCN2CCN(c3ccccn3)CC2)cc(OC)c1OC",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5](-[c:6]2[o:7][c:8]3[c:9][c:10][c:11][c:12][c:13]3[c:14](=[O:15])[c:16]2[C:17](=[O:18])[N:19][C:20][C:21][N:22]2[C:23][C:24][N:25]([c:26]3[c:27][c:28][c:29][c:30][n:31]3)[C:32][C:33]2)[c:... |
[
"O=Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1"
] | [
"OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1"
] | {
"product_str": "O=Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1",
"product_mapping": "[O:1]=[C:2][c:3]1[s:4][c:5](-[c:6]2[c:7][c:8][c:9]([C:10]([F:11])([F:12])[F:13])[c:14][c:15]2)[n:16][c:17]1[C:18][N:19]1[C:20][C:21][C:22]([C:23]([F:24])([F:25])[F:26])[C:27][C:28]1",
"product_minimal_funcgroup_info": [
... |
[
"Cc1ccccc1-c1ccc2c(N3CCOCC3c3ccc(Cl)cc3)nncc2c1"
] | [
"Clc1ccc(C2COCCN2)cc1",
"Cc1ccccc1-c1ccc2c(Cl)nncc2c1"
] | {
"product_str": "Cc1ccccc1-c1ccc2c(N3CCOCC3c3ccc(Cl)cc3)nncc2c1",
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"product_minimal_funcgroup_info": [
... |
[
"O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O"
] | [
"O=C[C@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO"
] | {
"product_str": "O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O",
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"product_minimal_funcgro... |
[
"CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n([C@H]2CC[C@H](OCC(C)(O)CF)CC2)c2ncnn12"
] | [
"CCCc1c(Cc2ccc(-c3ccccc3C#N)cc2)c(=O)n([C@H]2CC[C@H](OCC(O)CF)CC2)c2ncnn12",
"CC(=O)OI1(OC(C)=O)(OC(C)=O)OC(=O)c2ccccc21"
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[
"Cc1nn(CCCc2ccccc2)c2c1C(=NNC(=N)N)CC(c1ccccc1Cl)C2"
] | [
"Cc1nn(CCCc2ccccc2)c2c1C(=O)CC(c1ccccc1Cl)C2",
"N=C(N)NN"
] | {
"product_str": "Cc1nn(CCCc2ccccc2)c2c1C(=NNC(=N)N)CC(c1ccccc1Cl)C2",
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"product_minimal_funcgro... |
[
"CC(C)C1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1"
] | [
"O=S(=O)(Cl)c1cccs1",
"CC(C)C1C(=O)NCCN1C[C@H]1CNCCN1"
] | {
"product_str": "CC(C)C1C(=O)NCCN1C[C@H]1CN(S(=O)(=O)c2cccs2)CCN1",
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"product_minimal_funcgroup_info": [
"carbonyl O | C(=O |... |
[
"CCN(CC)C1CCC(Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(Cl)c(O)c(OC)c4)cc23)CC1"
] | [
"CCN(CC)C1CCC(Nc2c(S(C)(=O)=O)cnc3ccc(Br)cc23)CC1",
"COc1cc(B2OC(C)(C)C(C)(C)O2)cc(Cl)c1O"
] | {
"product_str": "CCN(CC)C1CCC(Nc2c(S(C)(=O)=O)cnc3ccc(-c4cc(Cl)c(O)c(OC)c4)cc23)CC1",
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[
"CCN(CC)CCCN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O"
] | [
"CCN(CC)CCCCl",
"O=C1NC(=O)C(Cc2c[nH]c3ccccc23)N1"
] | {
"product_str": "CCN(CC)CCCN1C(=O)NC(Cc2c[nH]c3ccccc23)C1=O",
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"product_minimal_funcgroup_info": [
"aromatic nitrogens | nH | [17]",... |
[
"COc1cccc(-c2cncc(O[C@@H]3SC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)c1"
] | [
"COc1cccc(B(O)O)c1",
"CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CS[C@H]1Oc1cncc(Br)c1"
] | {
"product_str": "COc1cccc(-c2cncc(O[C@@H]3SC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)c2)c1",
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[
"CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cn3)cc2)CC1"
] | [
"Nc1ccc(Oc2ccc(NC(=O)c3ccc(Cl)c(Cl)c3)cn2)cc1",
"CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1"
] | {
"product_str": "CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccc(Oc3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cn3)cc2)CC1",
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[
"COc1ccc(S(=O)(=O)N2CCc3cc(Br)cc([N+](=O)[O-])c32)cc1"
] | [
"COc1ccc(S(=O)(=O)Cl)cc1",
"O=[N+]([O-])c1cc(Br)cc2c1NCC2"
] | {
"product_str": "COc1ccc(S(=O)(=O)N2CCc3cc(Br)cc([N+](=O)[O-])c32)cc1",
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"product_minimal_funcgroup_info": [
"Tertiary amines | ... |
[
"NCCCCNCP(=O)(O)O"
] | [
"NCCCCN",
"O=P(O)(O)CCl"
] | {
"product_str": "NCCCCNCP(=O)(O)O",
"product_mapping": "[N:1][C:2][C:3][C:4][C:5][N:6][C:7][P:8](=[O:9])([O:10])[O:11]",
"product_minimal_funcgroup_info": [
"Secondary amines | N | [6]",
"Primary amines | N | [1]",
"unbranched alkanes of at least 4 members (excludes halogenated alkanes) | CCCC | [2, ... |
[
"Cc1cc(C(C)N[S@](=O)C(C)(C)C)cnc1OCc1ccc(F)cc1"
] | [
"CC(C)(C)[S@](N)=O",
"CC(=O)c1cnc(OCc2ccc(F)cc2)c(C)c1"
] | {
"product_str": "Cc1cc(C(C)N[S@](=O)C(C)(C)C)cnc1OCc1ccc(F)cc1",
"product_mapping": "[C:1][c:2]1[c:3][c:4]([C:5]([C:6])[N:7][S@:8](=[O:9])[C:10]([C:11])([C:12])[C:13])[c:14][n:15][c:16]1[O:17][C:18][c:19]1[c:20][c:21][c:22]([F:23])[c:24][c:25]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | ... |
[
"Nc1cccc(-c2ccc(-c3ccc(CN4CCN(CCc5ccccc5)CC4)cc3)cc2)n1"
] | [
"Cc1cc(-c2cccc(-c3ccc(-c4ccc(CN5CCN(CCc6ccccc6)CC5)cc4)cc3)n2)c(C)[nH]1"
] | {
"product_str": "Nc1cccc(-c2ccc(-c3ccc(CN4CCN(CCc5ccccc5)CC4)cc3)cc2)n1",
"product_mapping": "[N:1][c:2]1[c:3][c:4][c:5][c:6](-[c:7]2[c:8][c:9][c:10](-[c:11]3[c:12][c:13][c:14]([C:15][N:16]4[C:17][C:18][N:19]([C:20][C:21][c:22]5[c:23][c:24][c:25][c:26][c:27]5)[C:28][C:29]4)[c:30][c:31]3)[c:32][c:33]2)[n:34]1",
"... |
[
"CCOC(=O)c1sc2ccncc2c1Nc1ccc(SC)cc1F"
] | [
"CSc1ccc(N)c(F)c1",
"CCOC(=O)c1sc2ccncc2c1OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F"
] | {
"product_str": "CCOC(=O)c1sc2ccncc2c1Nc1ccc(SC)cc1F",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[c:6]1[s:7][c:8]2[c:9][c:10][n:11][c:12][c:13]2[c:14]1[N:15][c:16]1[c:17][c:18][c:19]([S:20][C:21])[c:22][c:23]1[F:24]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [11]",
"carbonyl O ... |
[
"CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1"
] | [
"CC(=O)NC1(c2ccccc2)CCNCC1",
"CN(CC(CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1"
] | {
"product_str": "CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1",
"product_mapping": "[C:1][C:2](=[O:3])[N:4][C:5]1([c:6]2[c:7][c:8][c:9][c:10][c:11]2)[C:12][C:13][N:14]([C:15][C:16][C:17]([C:18][N:19]([C:20])[C:21](=[O:22])[c:23]2[c:24][c:25][c:26][c:27][c:28]2)[c:29]2[c:30][c:31][c:32]([Cl:33... |
[
"CN1c2ccccc2N=C(N2CCN(CCO)CC2)c2cscc21"
] | [
"CSC1=Nc2ccccc2N(C)c2cscc21",
"OCCN1CCNCC1"
] | {
"product_str": "CN1c2ccccc2N=C(N2CCN(CCO)CC2)c2cscc21",
"product_mapping": "[C:1][N:2]1[c:3]2[c:4][c:5][c:6][c:7][c:8]2[N:9]=[C:10]([N:11]2[C:12][C:13][N:14]([C:15][C:16][O:17])[C:18][C:19]2)[c:20]2[c:21][s:22][c:23][c:24]21",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO | [16, 17]",
... |
[
"COCN(CC1CC1)C(=O)OC(C)(C)C"
] | [
"CC(C)(C)OC(=O)NCC1CC1",
"COCCl"
] | {
"product_str": "COCN(CC1CC1)C(=O)OC(C)(C)C",
"product_mapping": "[C:1][O:2][C:3][N:4]([C:5][C:6]1[C:7][C:8]1)[C:9](=[O:10])[O:11][C:12]([C:13])([C:14])[C:15]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [9, 10]",
"carbonyl O, excluding COOH | C(=O | [9, 10]",
"Tertiary amines | N | [4]... |
[
"CCCCCCC[Si@H]1CC[C@H](COc2ccc(OCC(F)(F)F)c(F)c2)CC1"
] | [
"CCCCCCC[Si]1(c2ccccc2)CCC(CBr)CC1",
"Oc1ccc(OCC(F)(F)F)c(F)c1"
] | {
"product_str": "CCCCCCC[Si@H]1CC[C@H](COc2ccc(OCC(F)(F)F)c(F)c2)CC1",
"product_mapping": "[C:1][C:2][C:3][C:4][C:5][C:6][C:7][Si@H:8]1[C:9][C:10][C@H:11]([C:12][O:13][c:14]2[c:15][c:16][c:17]([O:18][C:19][C:20]([F:21])([F:22])[F:23])[c:24]([F:25])[c:26]2)[C:27][C:28]1",
"product_minimal_funcgroup_info": [
"... |
[
"C#CCC(CC)(CC)O[Si](C)(C)C"
] | [
"C[Si](C)(C)Cl",
"C#CCC(O)(CC)CC"
] | {
"product_str": "C#CCC(CC)(CC)O[Si](C)(C)C",
"product_mapping": "[C:1]#[C:2][C:3][C:4]([C:5][C:6])([C:7][C:8])[O:9][Si:10]([C:11])([C:12])[C:13]",
"product_minimal_funcgroup_info": [
"terminal acetylenes | C#C | [1, 2]"
],
"product_smiles_stat": {
"carbon": 11
},
"bond_list": [
[
9,
... |
[
"Cc1cn([C@@H]2O[C@H](C(O)S(C)(=O)=O)[C@](O)(S(C)(=O)=O)[C@]2(O)S(C)(=O)=O)c(=O)[nH]c1=O"
] | [
"Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O",
"CS(=O)(=O)Cl"
] | {
"product_str": "Cc1cn([C@@H]2O[C@H](C(O)S(C)(=O)=O)[C@](O)(S(C)(=O)=O)[C@]2(O)S(C)(=O)=O)c(=O)[nH]c1=O",
"product_mapping": "[C:1][c:2]1[c:3][n:4]([C@@H:5]2[O:6][C@H:7]([C:8]([O:9])[S:10]([C:11])(=[O:12])=[O:13])[C@:14]([O:15])(S(C)(=O)=O)[C@:20]2([O:21])S(C)(=O)=O)[c:26](=[O:27])[n:28][c:29]1=[O:30]",
"product... |
[
"CNc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1"
] | [
"c1ccc(C(c2ccccc2)N2CCNCC2)cc1",
"CNc1nc(CCl)cs1"
] | {
"product_str": "CNc1nc(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1",
"product_mapping": "[C:1][N:2][c:3]1[n:4][c:5]([C:6][N:7]2[C:8][C:9][N:10]([C:11]([c:12]3[c:13][c:14][c:15][c:16][c:17]3)[c:18]3[c:19][c:20][c:21][c:22][c:23]3)[C:24][C:25]2)[c:26][s:27]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | ... |
[
"COC(=O)C(C)c1cccc(CN[C@H]2CCCN[C@H]2c2ccccc2)c1"
] | [
"COC(=O)C(C)c1ccc(OC)c(C=O)c1",
"N[C@H]1CCCN[C@H]1c1ccccc1"
] | {
"product_str": "COC(=O)C(C)c1cccc(CN[C@H]2CCCN[C@H]2c2ccccc2)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@H:14]2[C:15][C:16][C:17][N:18][C@H:19]2[c:20]2[c:21][c:22][c:23][c:24][c:25]2)[c:26]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O ... |
[
"O=C1CC(c2cccc(I)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1"
] | [
"CC(C)(C)OC(=O)Nc1ccc(C#Cc2ccccc2)cc1NC(=O)CC(=O)c1cccc(I)c1"
] | {
"product_str": "O=C1CC(c2cccc(I)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1",
"product_mapping": "[O:1]=[C:2]1[C:3][C:4]([c:5]2[c:6][c:7][c:8][c:9]([I:10])[c:11]2)=[N:12][c:13]2[c:14][c:15][c:16]([C:17]#[C:18][c:19]3[c:20][c:21][c:22][c:23][c:24]3)[c:25][c:26]2[N:27]1",
"product_minimal_funcgroup_info": [
"carbonyl O | O=... |
[
"CCCn1nc2n(c1=O)-c1cc(Br)c(Br)cc1N(C(=O)CN(CC)CC)c1ncccc1-2"
] | [
"CCN(CC)CC(=O)N1c2cc(Br)c(Br)cc2-n2c(n[nH]c2=O)-c2cccnc21",
"CCCCl"
] | {
"product_str": "CCCn1nc2n(c1=O)-c1cc(Br)c(Br)cc1N(C(=O)CN(CC)CC)c1ncccc1-2",
"product_mapping": "[C:1][C:2][C:3][n:4]1[n:5][c:6]2[n:7]([c:8]1=[O:9])-[c:10]1[c:11][c:12]([Br:13])[c:14]([Br:15])[c:16][c:17]1[N:18]([C:19](=[O:20])[C:21][N:22]([C:23][C:24])[C:25][C:26])[c:27]1[n:28][c:29][c:30][c:31][c:32]1-2",
"pr... |
[
"O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCN(C(=O)C2CCNCC2)CC1"
] | [
"CC(C)(C)OC(=O)C1CCNCC1",
"O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1"
] | {
"product_str": "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCN(C(=O)C2CCNCC2)CC1",
"product_mapping": "[O:1]=[C:2]([c:3]1[c:4][c:5][c:6](/[C:7]=[C:8]/[c:9]2[n:10][n:11][c:12]3[c:13][c:14][c:15][c:16][c:17]23)[c:18][c:19]1)[N:20]1[C:21][C:22][N:23]([C:24](=[O:25])[C:26]2[C:27][C:28][N:29][C:30][C:31]2)[C:32][C:33]1",
... |
[
"CCC1C(=O)NC2(CCN(C)CC2)[S@]1=O"
] | [
"CC[C@@H]1SC2(CCN(C)CC2)NC1=O",
"O=C(O)C(F)(F)F"
] | {
"product_str": "CCC1C(=O)NC2(CCN(C)CC2)[S@]1=O",
"product_mapping": "[C:1][C:2][C:3]1[C:4](=[O:5])[N:6][C:7]2([C:8][C:9][N:10]([C:11])[C:12][C:13]2)[S@:14]1=[O:15]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O, excluding COOH | C(=O | [4, 5]",
"Tertiary amines | N |... |
[
"CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1"
] | [
"CN1CCc2nc(C(=O)[O-])sc2C1",
"CC(C)(C)NC(=O)[C@H]1CC[C@H](NC(=O)c2cc3cc(Cl)ccc3[nH]2)[C@H](NC(=O)OC(C)(C)C)C1"
] | {
"product_str": "CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)NC(C)(C)C)CC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1",
"product_mapping": "[C:1][N:2]1[C:3][C:4][c:5]2[n:6][c:7]([C:8](=[O:9])[N:10][C@@H:11]3[C:12][C@@H:13]([C:14](=[O:15])[N:16][C:17]([C:18])([C:19])[C:20])[C:21][C:22][C@@H:23]3[N:24][C:25](=[O:26])[c:27]3[c:28... |
[
"CC(=O)OCc1ncn(CCCNC(C)(C)c2ccc(Cl)cc2)c1C"
] | [
"CC(=O)Cl",
"Cc1c(CO)ncn1CCCNC(C)(C)c1ccc(Cl)cc1"
] | {
"product_str": "CC(=O)OCc1ncn(CCCNC(C)(C)c2ccc(Cl)cc2)c1C",
"product_mapping": "[C:1][C:2](=[O:3])[O:4][C:5][c:6]1[n:7][c:8][n:9]([C:10][C:11][C:12][N:13][C:14]([C:15])([C:16])[c:17]2[c:18][c:19][c:20]([Cl:21])[c:22][c:23]2)[c:24]1[C:25]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [7]",
... |
[
"CCCc1nc(Oc2ccc(Cl)cc2)ccc1C=O"
] | [
"CCCc1nc(Oc2ccc(Cl)cc2)ccc1CO"
] | {
"product_str": "CCCc1nc(Oc2ccc(Cl)cc2)ccc1C=O",
"product_mapping": "[C:1][C:2][C:3][c:4]1[n:5][c:6]([O:7][c:8]2[c:9][c:10][c:11]([Cl:12])[c:13][c:14]2)[c:15][c:16][c:17]1[C:18]=[O:19]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [5]",
"carbonyl O | C=O | [18, 19]",
"carbonyl O, ex... |
[
"O=C(CCC1CCN(Cc2ccccc2Cl)CC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2"
] | [
"ClCc1ccccc1Cl",
"O=C(CCC1CCNCC1)c1ccc2c(c1)CN(Cc1ccc(F)cc1)CCC2"
] | {
"product_str": "O=C(CCC1CCN(Cc2ccccc2Cl)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[Cl:16])[C:17][C:18]1)[c:19]1[c:20][c:21][c:22]2[c:23]([c:24]1)[C:25][N:26]([C:27][c:28]1[c:29][c:30][c:31]([F:32])[c:33][c:34]1)... |
[
"CC(CO)(Cc1cccc(I)c1)NC(=O)CCl"
] | [
"O=C(Cl)CCl",
"CC(N)(CO)Cc1cccc(I)c1"
] | {
"product_str": "CC(CO)(Cc1cccc(I)c1)NC(=O)CCl",
"product_mapping": "[C:1][C:2]([C:3][O:4])([C:5][c:6]1[c:7][c:8][c:9][c:10]([I:11])[c:12]1)[N:13][C:14](=[O:15])[C:16][Cl:17]",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO) | [3, 4]",
"aliphatic hydroxyl groups excluding tert-OH | C... |
[
"C=C(C)C[C@@]1(c2cc(Cc3ccc(CC)cc3)c(Cl)cc2OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1"
] | [
"CCc1ccc(Cc2cc([C@]3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(OC)cc2Cl)cc1",
"C=C(C)C[Si](C)(C)C"
] | {
"product_str": "C=C(C)C[C@@]1(c2cc(Cc3ccc(CC)cc3)c(Cl)cc2OC)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1",
"product_mapping": "[C:1]=[C:2]([C:3])[C:4][C@@:5]1([c:6]2[c:7][c:8]([C:9][c:10]3[c:11][c:12][c:13]([C:14][C:15])[c:16][c:17]3)[c:18]([Cl:19])[c:20][c:21]2[O:22][C:23])[O:24][C@H:25... |
[
"CC(C)(C)S(=O)/N=C/c1ncoc1-c1ccc(Cl)cc1"
] | [
"O=Cc1ncoc1-c1ccc(Cl)cc1",
"COc1ccc(-n2ccnc2C=N[S@](=O)C(C)(C)C)cc1"
] | {
"product_str": "CC(C)(C)S(=O)/N=C/c1ncoc1-c1ccc(Cl)cc1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S:5](=[O:6])/[N:7]=[C:8]/[c:9]1[n:10][c:11][o:12][c:13]1-[c:14]1[c:15][c:16][c:17]([Cl:18])[c:19][c:20]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [10]",
"Tertiary amines | N | [7]... |
[
"COc1cccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)N(c3ccccc3)C2=O)c1"
] | [
"COc1cccc(S(=O)(=O)N2CC(C(=O)O)N(c3ccccc3)C2=O)c1",
"Cc1ccc(C)c(N2CCNCC2)c1"
] | {
"product_str": "COc1cccc(S(=O)(=O)N2CC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)N(c3ccccc3)C2=O)c1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6][c:7]([S:8](=[O:9])(=[O:10])[N:11]2[C:12][C:13]([C:14](=[O:15])[N:16]3[C:17][C:18][N:19]([c:20]4[c:21][c:22]([C:23])[c:24][c:25][c:26]4[C:27])[C:28][C:29]3)[N:30]([c:31]3[c:32... |
[
"CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccc(-c3cccs3)cc2)cc1"
] | [
"CC#CCOc1ccc(S(=O)C(C(=O)NO)c2ccc(-c3cccs3)cc2)cc1",
"CC#CCOc1ccc(SC(C(=O)NO)c2ccc(-c3cccs3)cc2)cc1"
] | {
"product_str": "CC#CCOc1ccc(S(=O)(=O)C(C(=O)NO)c2ccc(-c3cccs3)cc2)cc1",
"product_mapping": "[C:1][C:2]#[C:3][C:4][O:5][c:6]1[c:7][c:8][c:9]([S:10](=[O:11])(=[O:12])[C:13]([C:14](=[O:15])[N:16][O:17])[c:18]2[c:19][c:20][c:21](-[c:22]3[c:23][c:24][c:25][s:26]3)[c:27][c:28]2)[c:29][c:30]1",
"product_minimal_funcgr... |
[
"Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)CN4CCOCC4)cc3C2C)c1C"
] | [
"O=C(O)CN1CCOCC1",
"Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(O)cc3C2C)c1C"
] | {
"product_str": "Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccc(OC(=O)CN4CCOCC4)cc3C2C)c1C",
"product_mapping": "[C:1][c:2]1[n:3][c:4]([N:5][c:6]2[c:7][c:8][c:9]([F:10])[c:11][c:12]2)[n:13][c:14]([N:15]2[C:16][C:17][c:18]3[c:19][c:20][c:21]([O:22][C:23](=[O:24])[C:25][N:26]4[C:27][C:28][O:29][C:30][C:31]4)[c:32][c:33]3[C:34]2[C:... |
[
"N[C@@](CCCCB(O)O)(C(=O)O)[C@@H]1CCNC1"
] | [
"O",
"CC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)NC(C)(C)C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1"
] | {
"product_str": "N[C@@](CCCCB(O)O)(C(=O)O)[C@@H]1CCNC1",
"product_mapping": "[N:1][C@@:2]([C:3][C:4][C:5][C:6][B:7]([O:8])[O:9])([C:10](=[O:11])[O:12])[C@@H:13]1[C:14][C:15][N:16][C:17]1",
"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | C@@]_C(=O)O) | [2, 10, 11, 12]",
"carboxylic acids... |
[
"CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3C4CCC(CN3C)N4)nc21"
] | [
"CN1CC2CCC(C1)N2",
"CCn1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21"
] | {
"product_str": "CCn1cc(C(=O)O)c(=O)c2cc(F)c(C3C4CCC(CN3C)N4)nc21",
"product_mapping": "[C:1][C:2][n:3]1[c:4][c:5]([C:6](=[O:7])[O:8])[c:9](=[O:10])[c:11]2[c:12][c:13]([F:14])[c:15]([C:16]3[C:17]4[C:18][C:19][C:20]([C:21][N:22]3[C:23])[N:24]4)[n:25][c:26]12",
"product_minimal_funcgroup_info": [
"Aromatic car... |
[
"Cn1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n1"
] | [
"Cn1ccc(N)n1",
"O=C(O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1"
] | {
"product_str": "Cn1ccc(NC(=O)c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)n1",
"product_mapping": "[C:1][n:2]1[c:3][c:4][c:5]([N:6][C:7](=[O:8])[c:9]2[c:10][c:11]([O:12][C:13][c:14]3[c:15][c:16][c:17][c:18][c:19]3)[c:20][c:21]([O:22][C:23][c:24]3[c:25][c:26][c:27][c:28][c:29]3)[c:30]2)[n:31]1",
"product_minimal_funcgroup_i... |
[
"CCCOc1nc(Br)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F"
] | [
"CCCOc1nc(Br)c(C=O)[nH]1",
"CC(C)(C)OC(=O)c1ccccc1-c1ccc(CBr)c(F)c1"
] | {
"product_str": "CCCOc1nc(Br)c(C=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1F",
"product_mapping": "[C:1][C:2][C:3][O:4][c:5]1[n:6][c:7]([Br:8])[c:9]([C:10]=[O:11])[n:12]1[C:13][c:14]1[c:15][c:16][c:17](-[c:18]2[c:19][c:20][c:21][c:22][c:23]2[C:24](=[O:25])[O:26][C:27]([C:28])([C:29])[C:30])[c:31][c:32]1[F:33]",
"pro... |
[
"CC1(CO[Si](C)(C)C(C)(C)C)Cc2nnc(C3(c4ccc(-c5ncccn5)cc4)CC3)n2CCS1"
] | [
"CC1(CO[Si](C)(C)C(C)(C)C)Cc2nnc(C3(c4ccc(B5OC(C)(C)C(C)(C)O5)cc4)CC3)n2CCS1",
"Clc1ncccn1"
] | {
"product_str": "CC1(CO[Si](C)(C)C(C)(C)C)Cc2nnc(C3(c4ccc(-c5ncccn5)cc4)CC3)n2CCS1",
"product_mapping": "[C:1][C:2]1([C:3][O:4][Si:5]([C:6])([C:7])[C:8]([C:9])([C:10])[C:11])[C:12][c:13]2[n:14][n:15][c:16]([C:17]3([c:18]4[c:19][c:20][c:21](-[c:22]5[n:23][c:24][c:25][c:26][n:27]5)[c:28][c:29]4)[C:30][C:31]3)[n:32]2... |
[
"O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2C[C@H](O)CN2CCCC2)c1"
] | [
"O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2C[C@H]2CO2)c1",
"C1CCNC1"
] | {
"product_str": "O=c1cc(-c2ccc(C(F)(F)F)cc2)ccn1-c1ccc2c(cnn2C[C@H](O)CN2CCCC2)c1",
"product_mapping": "[O:1]=[c:2]1[c:3][c:4](-[c:5]2[c:6][c:7][c:8]([C:9]([F:10])([F:11])[F:12])[c:13][c:14]2)[c:15][c:16][n:17]1-[c:18]1[c:19][c:20][c:21]2[c:22]([c:23][n:24][n:25]2[C:26][C@H:27]([O:28])[C:29][N:30]2[C:31][C:32][C:3... |
[
"CCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32CC)C1"
] | [
"CCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC(=O)[C@@]32CC)C1"
] | {
"product_str": "CCO[C@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)C[C@@H](O)[C@@]32CC)C1",
"product_mapping": "[C:1][C:2][O:3][C@H:4]1[C:5][C:6][C@@:7]2([C:8])[C@@H:9]([C:10][C:11]=[C:12]3[C@@H:13]2[C:14][C:15][C@:16]2([C:17])[C@@H:18]([C@H:19]([C:20])[C:21][C:22][C:23][C:24]([C:25])[C:26])... |
[
"COc1cc([C@@H](C)N[S@](=O)C(C)(C)C)ccc1O"
] | [
"COc1cc(C(C)=O)ccc1O",
"CC(C)(C)[S@]([NH-])=O"
] | {
"product_str": "COc1cc([C@@H](C)N[S@](=O)C(C)(C)C)ccc1O",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5]([C@@H:6]([C:7])[N:8][S@:9](=[O:10])[C:11]([C:12])([C:13])[C:14])[c:15][c:16][c:17]1[O:18]",
"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups | c1O | [17, 18]",
"Secondary amines | N | [8... |
[
"COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(SC)nc2c34)cc1"
] | [
"COc1ccc(CN2CCc3n[nH]c4nc(SC)nc2c34)cc1",
"BrCc1ccccc1"
] | {
"product_str": "COc1ccc(CN2CCc3nn(Cc4ccccc4)c4nc(SC)nc2c34)cc1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]([C:7][N:8]2[C:9][C:10][c:11]3[n:12][n:13]([C:14][c:15]4[c:16][c:17][c:18][c:19][c:20]4)[c:21]4[n:22][c:23]([S:24][C:25])[n:26][c:27]2[c:28]34)[c:29][c:30]1",
"product_minimal_funcgroup_info": [
... |
[
"COC(=O)c1ccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl"
] | [
"COC(=O)c1ccc(O)cc1Cl",
"CC(C)(C)OC(=O)N1CCN(C(=O)CBr)CC1"
] | {
"product_str": "COC(=O)c1ccc(OCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[c:6][c:7][c:8]([O:9][C:10][C:11](=[O:12])[N:13]2[C:14][C:15][N:16]([C:17](=[O:18])[O:19][C:20]([C:21])([C:22])[C:23])[C:24][C:25]2)[c:26][c:27]1[Cl:28]",
"product_minimal_funcgroup_info": [
... |
[
"CCc1c(Oc2cc(C)cc(C)c2)n(Cc2occc2C(=O)OC)c(=O)[nH]c1=O"
] | [
"COC(=O)c1ccoc1CBr",
"CCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)[nH]c1=O"
] | {
"product_str": "CCc1c(Oc2cc(C)cc(C)c2)n(Cc2occc2C(=O)OC)c(=O)[nH]c1=O",
"product_mapping": "[C:1][C:2][c:3]1[c:4]([O:5][c:6]2[c:7][c:8]([C:9])[c:10][c:11]([C:12])[c:13]2)[n:14]([C:15][c:16]2[o:17][c:18][c:19][c:20]2[C:21](=[O:22])[O:23][C:24])[c:25](=[O:26])[n:27][c:28]1=[O:29]",
"product_minimal_funcgroup_info... |
[
"O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)[nH]n3)cc2)cc1"
] | [
"O=C(O)c1ccc(-c2ccc(C(=O)O)cc2)cc1",
"Nc1cc(-c2ccccc2)[nH]n1"
] | {
"product_str": "O=C(Nc1cc(-c2ccccc2)[nH]n1)c1ccc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)[nH]n3)cc2)cc1",
"product_mapping": "[O:1]=[C:2]([N:3][c:4]1[c:5][c:6](-[c:7]2[c:8][c:9][c:10][c:11][c:12]2)[n:13][n:14]1)[c:15]1[c:16][c:17][c:18](-[c:19]2[c:20][c:21][c:22]([C:23](=[O:24])Nc3cc(-c4ccccc4)[n]n3)[c:37][c:38]2)[c:39][c:40... |
[
"CS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1"
] | [
"NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"CS(=O)(=O)Cl"
] | {
"product_str": "CS(=O)(=O)NCc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1",
"product_mapping": "[C:1][S:2](=[O:3])(=[O:4])[N:5][C:6][c:7]1[c:8][c:9][c:10](-[n:11]2[n:12][c:13]([C:14]([F:15])([F:16])[F:17])[c:18]3[c:19]2[C:20][C:21][C:22][C:23]3)[c:24][c:25]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | ... |
[
"Cc1cc(Cn2c(-c3ccccc3)nc(Cl)c2CC#N)ccc1O"
] | [
"Cc1cc(Cn2cnc(Cl)c2CC#N)ccc1OCc1ccccc1"
] | {
"product_str": "Cc1cc(Cn2c(-c3ccccc3)nc(Cl)c2CC#N)ccc1O",
"product_mapping": "[C:1][c:2]1[c:3][c:4]([C:5][n:6]2[c:7](-[c:8]3[c:9][c:10][c:11][c:12][c:13]3)[n:14][c:15]([Cl:16])[c:17]2[C:18][C:19]#[N:20])[c:21][c:22][c:23]1[O:24]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [6]",
"arom... |
[
"CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(=O)(=O)CC)CC1"
] | [
"CCS(=O)(=O)CCCN1CCNCC1",
"CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)Cl"
] | {
"product_str": "CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(=O)(=O)CC)CC1",
"product_mapping": "[C:1][C:2][O:3][c:4]1[c:5][c:6]([C:7]([C:8])([C:9])[C:10])[n:11][c:12][c:13]1[C:14]1=[N:15][C@@:16]([C:17])([c:18]2[c:19][c:20][c:21]([Cl:22])[c:23][c:24]2)[C@@:25]([C:26])([c... |
[
"COc1ccc([C@@H]2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cccnc2)cc1"
] | [
"O=C(O)c1cccnc1",
"COc1ccc([C@@H]2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)[C@@H]2O)cc1"
] | {
"product_str": "COc1ccc([C@@H]2Sc3c(ccc4ccccc34)N(CCN(C)C)C(=O)[C@@H]2OC(=O)c2cccnc2)cc1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]([C@@H:7]2[S:8][c:9]3[c:10]([c:11][c:12][c:13]4[c:14][c:15][c:16][c:17][c:18]34)[N:19]([C:20][C:21][N:22]([C:23])[C:24])[C:25](=[O:26])[C@@H:27]2[O:28][C:29](=[O:30])[c:31]... |
[
"O=C(O)CC1(C(=O)OCc2ccccc2)CCCC1"
] | [
"O=CCC1(C(=O)OCc2ccccc2)CCCC1",
"[OH-]"
] | {
"product_str": "O=C(O)CC1(C(=O)OCc2ccccc2)CCCC1",
"product_mapping": "[O:1]=[C:2]([O:3])[C:4][C:5]1([C:6](=[O:7])[O:8][C:9][c:10]2[c:11][c:12][c:13][c:14][c:15]2)[C:16][C:17][C:18][C:19]1",
"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | O=C(O)C | [1, 2, 3, 4]",
"carboxylic acids | O=C... |
[
"CCOC(=O)C(C)(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl"
] | [
"CCOC(=O)C(C)(C)O",
"O=C(O)c1cc([N+](=O)[O-])ccc1Cl"
] | {
"product_str": "CCOC(=O)C(C)(C)OC(=O)c1cc([N+](=O)[O-])ccc1Cl",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C:6]([C:7])([C:8])[O:9][C:10](=[O:11])[c:12]1[c:13][c:14]([N+:15](=[O:16])[O-:17])[c:18][c:19][c:20]1[Cl:21]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O | ... |
[
"CC(C)c1cc(C#N)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1"
] | [
"CC(C)c1cc(C#N)cc(Oc2c(Cl)ccc(CN)c2F)c1",
"O=C(O)c1[nH]cnc1Cl"
] | {
"product_str": "CC(C)c1cc(C#N)cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]cnc3Cl)c2F)c1",
"product_mapping": "[C:1][C:2]([C:3])[c:4]1[c:5][c:6]([C:7]#[N:8])[c:9][c:10]([O:11][c:12]2[c:13]([Cl:14])[c:15][c:16][c:17]([C:18][N:19][C:20](=[O:21])[c:22]3[n:23][c:24][n:25][c:26]3[Cl:27])[c:28]2[F:29])[c:30]1",
"product_minimal_funcg... |
[
"CCCCS(=O)c1ccc(C(=O)OC)nc1"
] | [
"CCCCSc1ccc(C(=O)OC)nc1",
"O=C(OO)c1cccc(Cl)c1"
] | {
"product_str": "CCCCS(=O)c1ccc(C(=O)OC)nc1",
"product_mapping": "[C:1][C:2][C:3][C:4][S:5](=[O:6])[c:7]1[c:8][c:9][c:10]([C:11](=[O:12])[O:13][C:14])[n:15][c:16]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [15]",
"carbonyl O | C(=O | [11, 12]",
"carbonyl O, excluding COOH | C(=O... |
[
"COc1cc2[nH]c(C(=O)N3CCCN(C(=O)c4cc5c(OC)c(OC)c(OC)cc5[nH]4)CC3)cc2c(OC)c1OC"
] | [
"C1CNCCNC1",
"COc1cc2[nH]c(C(=O)O)cc2c(OC)c1OC"
] | {
"product_str": "COc1cc2[nH]c(C(=O)N3CCCN(C(=O)c4cc5c(OC)c(OC)c(OC)cc5[nH]4)CC3)cc2c(OC)c1OC",
"product_mapping": "COc1cc2[n]c(C(=[O:9])[N:10]3[C:11][C:12][C:13][N:14]([C:15](=[O:16])[c:17]4[c:18][c:19]5[c:20]([O:21][C:22])[c:23]([O:24][C:25])[c:26]([O:27][C:28])[c:29][c:30]5[n:31]4)[C:32][C:33]3)cc2c(OC)c1OC",
... |
[
"C=CCC1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)S1(=O)=O"
] | [
"C=CCBr",
"CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS(=O)(=O)C1(C)C"
] | {
"product_str": "C=CCC1[C@@](C)(c2cc([N+](=O)[O-])ccc2F)N=C(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(C)(C)S1(=O)=O",
"product_mapping": "[C:1]=[C:2][C:3][C:4]1[C@@:5]([C:6])([c:7]2[c:8][c:9]([N+:10](=[O:11])[O-:12])[c:13][c:14][c:15]2[F:16])[N:17]=[C:18]([N:19]([C:20](=[O:21])[O:22][C:23]([C:24])([C:25])[C:26])[C:27](=[O... |
[
"CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2)c1F"
] | [
"O=Cc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2)c1F",
"CN"
] | {
"product_str": "CNCc1cn(S(=O)(=O)c2cccnc2)c(-c2ccccc2)c1F",
"product_mapping": "[C:1][N:2][C:3][c:4]1[c:5][n:6]([S:7](=[O:8])(=[O:9])[c:10]2[c:11][c:12][c:13][n:14][c:15]2)[c:16](-[c:17]2[c:18][c:19][c:20][c:21][c:22]2)[c:23]1[F:24]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [6]",
"... |
[
"C=CCn1cnc2[nH]c(=O)[nH]c(=O)c21"
] | [
"C=CCn1cnc2nc(N)[nH]c(=O)c21",
"O=N[O-]"
] | {
"product_str": "C=CCn1cnc2[nH]c(=O)[nH]c(=O)c21",
"product_mapping": "[C:1]=[C:2][C:3][n:4]1[c:5][n:6][c:7]2[n:8][c:9](=[O:10])[n:11][c:12](=[O:13])[c:14]12",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [4]",
"aromatic nitrogens | n | [6]",
"aromatic nitrogens | nH | [8]",
"aro... |
[
"CC1CCC(=O)N1"
] | [
"CN1CCCC1=O"
] | {
"product_str": "CC1CCC(=O)N1",
"product_mapping": "[C:1][C:2]1[C:3][C:4][C:5](=[O:6])[N:7]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [5, 6]",
"carbonyl O, excluding COOH | C(=O | [5, 6]",
"Secondary amines | N1 | [7]",
"amides | C(=O)N1 | [5, 6, 7]"
],
"product_smiles_stat"... |
[
"CC(C)(C)[S@@](=O)N=C1CCc2ccc(C(F)(F)F)cc21"
] | [
"CC(C)(C)[S@](N)=O",
"O=C1CCc2ccc(C(F)(F)F)cc21"
] | {
"product_str": "CC(C)(C)[S@@](=O)N=C1CCc2ccc(C(F)(F)F)cc21",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S@@:5](=[O:6])[N:7]=[C:8]1[C:9][C:10][c:11]2[c:12][c:13][c:14]([C:15]([F:16])([F:17])[F:18])[c:19][c:20]21",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [7]",
"alkyl halides | C(F) | ... |
[
"Cc1cc(C)c2c(n1)CC(c1ccccc1Cl)CC2=NNC(=N)N"
] | [
"Cc1cc(C)c2c(n1)CC(c1ccccc1Cl)CC2=O",
"N=C(N)NN"
] | {
"product_str": "Cc1cc(C)c2c(n1)CC(c1ccccc1Cl)CC2=NNC(=N)N",
"product_mapping": "[C:1][c:2]1[c:3][c:4]([C:5])[c:6]2[c:7]([n:8]1)[C:9][C:10]([c:11]1[c:12][c:13][c:14][c:15][c:16]1[Cl:17])[C:18][C:19]2=[N:20][N:21][C:22](=[N:23])[N:24]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n1 | [8]",
... |
[
"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@@H]([S@@](=O)CCCNC(=O)C(F)(F)F)CC12"
] | [
"C[N+]1([O-])CCOCC1",
"C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@@H](SCCCNC(=O)C(F)(F)F)CC12"
] | {
"product_str": "C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC[C@@H]([S@@](=O)CCCNC(=O)C(F)(F)F)CC12",
"product_mapping": "[C:1]=[C:2]1[C:3][C@@H:4]2[C@H:5]([C:6][C:7][C@:8]3([C:9])[C:10](=[O:11])[C:12][C:13][C@@H:14]23)[C@@:15]2([C:16])[C:17][C:18][C@@H:19]([S@@:20](=[O:21])[C:22][C:23][C:24][N:25][C:26... |
[
"O=C(Nc1ccc(NC(=O)c2ccc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc3c2)cc1)c1ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2c1"
] | [
"Nc1ccc(N)cc1",
"O=C(O)c1ccc2nc(-c3ccc(N4CCOCC4)cc3)[nH]c2c1"
] | {
"product_str": "O=C(Nc1ccc(NC(=O)c2ccc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc3c2)cc1)c1ccc2[nH]c(-c3ccc(N4CCOCC4)cc3)nc2c1",
"product_mapping": "[O:1]=[C:2]([N:3][c:4]1[c:5][c:6][c:7]([N:8]C(=[O:10])c2ccc3[n:15][c:16](-[c:17]4[c:18][c:19][c:20]([N:21]5[C:22][C:23][O:24][C:25][C:26]5)[c:27][c:28]4)[n:29]c3c2)[c:32][c:33]1)[... |
[
"C=C(C)Cc1c(C(=O)OC)ccc([N+](=O)[O-])c1O"
] | [
"C=C(C)COc1cc(C(=O)OC)ccc1[N+](=O)[O-]"
] | {
"product_str": "C=C(C)Cc1c(C(=O)OC)ccc([N+](=O)[O-])c1O",
"product_mapping": "[C:1]=[C:2]([C:3])[C:4][c:5]1[c:6]([C:7](=[O:8])[O:9][C:10])[c:11][c:12][c:13]([N+:14](=[O:15])[O-:16])[c:17]1[O:18]",
"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups | c1O | [17, 18]",
"carbonyl O | C(=O | [7, 8... |
[
"N#Cc1cccc(C(=O)N2CCc3[nH]c4ncc(Cl)cc4c3C2)c1"
] | [
"Clc1cnc2[nH]c3c(c2c1)CNCC3",
"N#Cc1cccc(C(=O)Cl)c1"
] | {
"product_str": "N#Cc1cccc(C(=O)N2CCc3[nH]c4ncc(Cl)cc4c3C2)c1",
"product_mapping": "[N:1]#[C:2][c:3]1[c:4][c:5][c:6][c:7]([C:8](=[O:9])[N:10]2[C:11][C:12][c:13]3[n:14][c:15]4[n:16][c:17][c:18]([Cl:19])[c:20][c:21]4[c:22]3[C:23]2)[c:24]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | nH | [14]",
... |
[
"CC(C)C(CN(CCCOC1=CC=CC(=CC(=O)O)C1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1"
] | [
"CC(C)C(CN)c1ccccc1",
"CC(C)CC(CN(CCCOC1=CC=CC(=CC(=O)O)C1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1"
] | {
"product_str": "CC(C)C(CN(CCCOC1=CC=CC(=CC(=O)O)C1)Cc1cccc(C(F)(F)F)c1Cl)c1ccccc1",
"product_mapping": "[C:1][C:2]([C:3])[C:4]([C:5][N:6]([C:7][C:8][C:9][O:10][C:11]1=[C:12][C:13]=[C:14][C:15](=[C:16][C:17](=[O:18])[O:19])[C:20]1)[C:21][c:22]1[c:23][c:24][c:25][c:26]([C:27]([F:28])([F:29])[F:30])[c:31]1[Cl:32])[c... |
[
"C=CCNCC1=Cc2ccccc2Oc2ccccc21"
] | [
"BrCC1=Cc2ccccc2Oc2ccccc21",
"C=CCN"
] | {
"product_str": "C=CCNCC1=Cc2ccccc2Oc2ccccc21",
"product_mapping": "[C:1]=[C:2][C:3][N:4][C:5][C:6]1=[C:7][c:8]2[c:9][c:10][c:11][c:12][c:13]2[O:14][c:15]2[c:16][c:17][c:18][c:19][c:20]21",
"product_minimal_funcgroup_info": [
"Secondary amines | N | [4]",
"benzene rings | c2ccccc | [8, 9, 10, 11, 12, 13]... |
[
"CC(C(=O)O)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2"
] | [
"CC(=O)O",
"CC(C(N)=O)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2"
] | {
"product_str": "CC(C(=O)O)c1ccc2c(c1)C(=O)Cc1cc(F)ccc1S2",
"product_mapping": "[C:1][C:2]([C:3](=[O:4])[O:5])[c:6]1[c:7][c:8][c:9]2[c:10]([c:11]1)[C:12](=[O:13])[C:14][c:15]1[c:16][c:17]([F:18])[c:19][c:20][c:21]1[S:22]2",
"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | C(C(=O)O | [2, 3, 4... |
[
"COC(=O)c1ccc(Br)cc1Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O"
] | [
"O=c1[nH]nc(-c2ccc(Cl)cc2)n1CC(O)C(F)(F)F",
"COC(=O)c1ccc(Br)cc1CBr"
] | {
"product_str": "COC(=O)c1ccc(Br)cc1Cn1nc(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[c:6][c:7][c:8]([Br:9])[c:10][c:11]1[C:12][n:13]1[n:14][c:15](-[c:16]2[c:17][c:18][c:19]([Cl:20])[c:21][c:22]2)[n:23]([C:24][C:25]([O:26])[C:27]([F:28])([F:29])[F:30])[c:31]1=[O:32]",
"... |
[
"O=C1Cc2cc(CCl)ccc2O1"
] | [
"O=C1Cc2ccccc2O1",
"COCCl"
] | {
"product_str": "O=C1Cc2cc(CCl)ccc2O1",
"product_mapping": "[O:1]=[C:2]1[C:3][c:4]2[c:5][c:6]([C:7][Cl:8])[c:9][c:10][c:11]2[O:12]1",
"product_minimal_funcgroup_info": [
"carbonyl O | O=C | [1, 2]",
"carbonyl O, excluding COOH | O=C | [1, 2]",
"alkyl halides | CCl | [7, 8]",
"benzene rings | c2cc... |
[
"CC(C)(C)[S@](=O)N=C(c1ccccc1)c1ccccc1"
] | [
"O=C(c1ccccc1)c1ccccc1",
"CC(C)(C)[S@@](N)=O"
] | {
"product_str": "CC(C)(C)[S@](=O)N=C(c1ccccc1)c1ccccc1",
"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][c:13][c:14]1)[c:15]1[c:16][c:17][c:18][c:19][c:20]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [7]",
"benzene rings | c1ccccc1 | [9, 10... |
[
"CCOCc1nc2c(N)nc3ccccc3c2n1CC1(O)CCOCC1"
] | [
"CCOCc1nc2cnc3ccccc3c2n1CC1(O)CCOCC1",
"O=C=NC(=O)C(Cl)(Cl)Cl"
] | {
"product_str": "CCOCc1nc2c(N)nc3ccccc3c2n1CC1(O)CCOCC1",
"product_mapping": "[C:1][C:2][O:3][C:4][c:5]1[n:6][c:7]2[c:8]([N:9])[n:10][c:11]3[c:12][c:13][c:14][c:15][c:16]3[c:17]2[n:18]1[C:19][C:20]1([O:21])[C:22][C:23][O:24][C:25][C:26]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | C1(O... |
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