products list | reactants list | info dict |
|---|---|---|
[
"NS(=O)(=O)c1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1N1CCOCC1"
] | [
"NS(=O)(=O)c1cc(C(=O)N2Cc3ccc(C(=O)C(Cl)(Cl)Cl)n3Cc3ccccc32)ccc1N1CCOCC1",
"NCc1cccnc1"
] | {
"product_str": "NS(=O)(=O)c1cc(C(=O)N2Cc3ccc(C(=O)NCc4cccnc4)n3Cc3ccccc32)ccc1N1CCOCC1",
"product_mapping": "[N:1][S:2](=[O:3])(=[O:4])[c:5]1[c:6][c:7]([C:8](=[O:9])[N:10]2[C:11][c:12]3[c:13][c:14][c:15]([C:16](=[O:17])[N:18][C:19][c:20]4[c:21][c:22][c:23][n:24][c:25]4)[n:26]3[C:27][c:28]3[c:29][c:30][c:31][c:32]... |
[
"CC(=O)N1c2ccc(Br)cc2N(C(=O)OC2CCOCC2)C[C@@H]1C"
] | [
"CC(=O)N1c2ccc(Br)cc2N(C(=O)OC2CC(F)(F)C2)C[C@@H]1C",
"OC1CCOCC1"
] | {
"product_str": "CC(=O)N1c2ccc(Br)cc2N(C(=O)OC2CCOCC2)C[C@@H]1C",
"product_mapping": "[C:1][C:2](=[O:3])[N:4]1[c:5]2[c:6][c:7][c:8]([Br:9])[c:10][c:11]2[N:12]([C:13](=[O:14])[O:15][C:16]2[C:17][C:18][O:19][C:20][C:21]2)[C:22][C@@H:23]1[C:24]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [2, 3]",... |
[
"CC(C)(C)[S@@](=O)/N=C/c1cc(Br)cnc1F"
] | [
"CC(C)(C)[S@](N)=O",
"O=Cc1cc(Br)cnc1F"
] | {
"product_str": "CC(C)(C)[S@@](=O)/N=C/c1cc(Br)cnc1F",
"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]([Br:12])[c:13][n:14][c:15]1[F:16]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [14]",
"Tertiary amines | N | [7]",
"Tertiary amines | n ... |
[
"CCC[C@@H](C)[C@@H](C)C=NS(=O)c1ccc(C)cc1"
] | [
"CCC[C@@H](C)[C@@H](C)C=O",
"Cc1ccc([S@@](N)=O)cc1"
] | {
"product_str": "CCC[C@@H](C)[C@@H](C)C=NS(=O)c1ccc(C)cc1",
"product_mapping": "[C:1][C:2][C:3][C@@H:4]([C:5])[C@@H:6]([C:7])[C:8]=[N:9][S:10](=[O:11])[c:12]1[c:13][c:14][c:15]([C:16])[c:17][c:18]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [9]",
"aryl methyl sites for hydroxylation | c... |
[
"C[C@@H](CO)NCCc1cccc(Cl)c1Cl"
] | [
"O=CCc1cccc(Cl)c1Cl",
"C[C@H](N)CO"
] | {
"product_str": "C[C@@H](CO)NCCc1cccc(Cl)c1Cl",
"product_mapping": "[C:1][C@@H:2]([C:3][O:4])[N:5][C:6][C:7][c:8]1[c:9][c:10][c:11][c:12]([Cl:13])[c:14]1[Cl:15]",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO | [3, 4]",
"aliphatic hydroxyl groups excluding tert-OH | C | [3]",
"S... |
[
"CC(C)(C)c1csc(-c2cc3cc(Cn4cc(CC(=O)O)c5ccccc54)ccc3o2)n1"
] | [
"CC(C)(C)c1csc(-c2cc3cc(CCl)ccc3o2)n1",
"O=C(Cc1c[nH]c2ccccc12)OCc1ccccc1"
] | {
"product_str": "CC(C)(C)c1csc(-c2cc3cc(Cn4cc(CC(=O)O)c5ccccc54)ccc3o2)n1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[c:5]1[c:6][s:7][c:8](-[c:9]2[c:10][c:11]3[c:12][c:13]([C:14][n:15]4[c:16][c:17]([C:18][C:19](=[O:20])[O:21])[c:22]5[c:23][c:24][c:25][c:26][c:27]45)[c:28][c:29][c:30]3[o:31]2)[n:32]1",
"produc... |
[
"C[C@H](N)[C@H](O)c1cnc2ccccc2c1"
] | [
"C[C@H](NC(=O)OC(C)(C)C)C(=O)c1cnc2ccccc2c1"
] | {
"product_str": "C[C@H](N)[C@H](O)c1cnc2ccccc2c1",
"product_mapping": "[C:1][C@H:2]([N:3])[C@H:4]([O:5])[c:6]1[c:7][n:8][c:9]2[c:10][c:11][c:12][c:13][c:14]2[c:15]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | C@H](O | [4, 5]",
"aliphatic hydroxyl groups excluding tert-OH | C@H] | [... |
[
"COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H](C(C)C(=O)OC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1"
] | [
"CN(N=O)C(N)=O",
"COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H](C(C)C(=O)O)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1"
] | {
"product_str": "COC(=O)O[C@@H]1CC2=CC=C3[C@@H]4CC[C@H](C(C)C(=O)OC)[C@@]4(C)CC[C@@H]3[C@@]2(C)[C@@H](OC(=O)OC)C1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[O:5][C@@H:6]1[C:7][C:8]2=[C:9][C:10]=[C:11]3[C@@H:12]4[C:13][C:14][C@H:15]([C:16]([C:17])[C:18](=[O:19])[O:20][C:21])[C@@:22]4([C:23])[C:24][C:25][C@@H:26]... |
[
"Cc1cc(Oc2cccc(Oc3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O"
] | [
"OB(O)c1ccc(C(F)(F)F)cc1",
"COC(=O)CCc1ccc(Oc2cccc(Oc3ccc(C(F)(F)F)cc3Br)c2)cc1C"
] | {
"product_str": "Cc1cc(Oc2cccc(Oc3ccc(C(F)(F)F)cc3-c3ccc(C(F)(F)F)cc3)c2)ccc1CCC(=O)O",
"product_mapping": "[C:1][c:2]1[c:3][c:4]([O:5][c:6]2[c:7][c:8][c:9][c:10]([O:11][c:12]3[c:13][c:14][c:15]([C:16]([F:17])([F:18])[F:19])[c:20][c:21]3-[c:22]3[c:23][c:24][c:25]([C:26]([F:27])([F:28])[F:29])[c:30][c:31]3)[c:32]2)... |
[
"COC(=O)c1ccc(Cl)n1N"
] | [
"COC(=O)c1ccc(Cl)[nH]1",
"CN(C)C=O"
] | {
"product_str": "COC(=O)c1ccc(Cl)n1N",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[c:6][c:7][c:8]([Cl:9])[n:10]1[N:11]",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | n | [10]",
"aromatic nitrogens | n | [10]",
"carbonyl O | C(=O | [3, 4]",
"carbonyl O, ex... |
[
"O=C1CN(C(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C(F)(F)F)CN1"
] | [
"O=C1CNCN1",
"O=C(O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F"
] | {
"product_str": "O=C1CN(C(=O)c2ccc(C3=NOC(c4cc(Cl)cc(Cl)c4)(C(F)(F)F)C3)cc2C(F)(F)F)CN1",
"product_mapping": "[O:1]=[C:2]1[C:3][N:4]([C:5](=[O:6])[c:7]2[c:8][c:9][c:10]([C:11]3=[N:12][O:13][C:14]([c:15]4[c:16][c:17]([Cl:18])[c:19][c:20]([Cl:21])[c:22]4)([C:23]([F:24])([F:25])[F:26])[C:27]3)[c:28][c:29]2[C:30]([F:3... |
[
"CCOC(=O)CCCN(CCBr)CCC1COc2ccccc2C1"
] | [
"CCOC(=O)CCCNCCC1COc2ccccc2C1",
"BrCCBr"
] | {
"product_str": "CCOC(=O)CCCN(CCBr)CCC1COc2ccccc2C1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C:6][C:7][C:8][N:9]([C:10][C:11][Br:12])[C:13][C:14][C:15]1[C:16][O:17][c:18]2[c:19][c:20][c:21][c:22][c:23]2[C:24]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O, excl... |
[
"CC(=O)c1cccc(OCCCCCCCl)c1"
] | [
"ClCCCCCCBr",
"CC(=O)c1cccc(O)c1"
] | {
"product_str": "CC(=O)c1cccc(OCCCCCCCl)c1",
"product_mapping": "[C:1][C:2](=[O:3])[c:4]1[c:5][c:6][c:7][c:8]([O:9][C:10][C:11][C:12][C:13][C:14][C:15][Cl:16])[c:17]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [2, 3]",
"carbonyl O, excluding COOH | C(=O | [2, 3]",
"alkyl halides | CCl... |
[
"OC(CCl)CN(Cc1ccccc1)Cc1ccccc1"
] | [
"ClCC1CO1",
"c1ccc(CNCc2ccccc2)cc1"
] | {
"product_str": "OC(CCl)CN(Cc1ccccc1)Cc1ccccc1",
"product_mapping": "[O:1][C:2]([C:3][Cl:4])[C:5][N:6]([C:7][c:8]1[c:9][c:10][c:11][c:12][c:13]1)[C:14][c:15]1[c:16][c:17][c:18][c:19][c:20]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | OC | [1, 2]",
"aliphatic hydroxyl groups excludi... |
[
"CC(c1oc(=O)c2ccccc2c1-c1cccc(S(=O)(=O)N2CCOCC2)c1)n1ncc2c(N)ncnc21"
] | [
"Nc1ncnc2[nH]ncc12",
"CC(Br)c1oc(=O)c2ccccc2c1-c1cccc(S(=O)(=O)N2CCOCC2)c1"
] | {
"product_str": "CC(c1oc(=O)c2ccccc2c1-c1cccc(S(=O)(=O)N2CCOCC2)c1)n1ncc2c(N)ncnc21",
"product_mapping": "[C:1][C:2]([c:3]1[o:4][c:5](=[O:6])[c:7]2[c:8][c:9][c:10][c:11][c:12]2[c:13]1-[c:14]1[c:15][c:16][c:17][c:18]([S:19](=[O:20])(=[O:21])[N:22]2[C:23][C:24][O:25][C:26][C:27]2)[c:28]1)[n:29]1[n:30][c:31][c:32]2[c... |
[
"COc1ccc(OCCCN(CCOC(C)=O)C(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1"
] | [
"COc1ccc(OCCCN(CCO)C(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1",
"CC(=O)OC(C)=O"
] | {
"product_str": "COc1ccc(OCCCN(CCOC(C)=O)C(C)C)c(C2Sc3cc(Cl)ccc3N2C(C)=O)c1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]([O:7][C:8][C:9][C:10][N:11]([C:12][C:13][O:14][C:15]([C:16])=[O:17])[C:18]([C:19])[C:20])[c:21]([C:22]2[S:23][c:24]3[c:25][c:26]([Cl:27])[c:28][c:29][c:30]3[N:31]2[C:32]([C:33])=[O:34])... |
[
"CCCCN(CCCC)CC(C)(C)c1nc(-c2ccc3cc(OC)ccc3c2)c(-c2ccncc2)[nH]1"
] | [
"CCCC=O",
"COc1ccc2cc(-c3nc(C(C)(C)CN)[nH]c3-c3ccncc3)ccc2c1"
] | {
"product_str": "CCCCN(CCCC)CC(C)(C)c1nc(-c2ccc3cc(OC)ccc3c2)c(-c2ccncc2)[nH]1",
"product_mapping": "[C:1][C:2][C:3][C:4][N:5](CCCC)[C:10][C:11]([C:12])([C:13])[c:14]1[n:15][c:16](-[c:17]2[c:18][c:19][c:20]3[c:21][c:22]([O:23][C:24])[c:25][c:26][c:27]3[c:28]2)[c:29](-[c:30]2[c:31][c:32][n:33][c:34][c:35]2)[n:36]1"... |
[
"Nc1ccc(CCCCN2CCCCC2)cc1"
] | [
"O=C(O)CCCc1ccc([N+](=O)[O-])cc1",
"C1CCNCC1"
] | {
"product_str": "Nc1ccc(CCCCN2CCCCC2)cc1",
"product_mapping": "[N:1][c:2]1[c:3][c:4][c:5]([C:6][C:7][C:8][C:9][N:10]2[C:11][C:12][C:13][C:14][C:15]2)[c:16][c:17]1",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [2]",
"Tertiary amines | N | [10]",
"Primary amines... |
[
"Cc1ccc(-c2nc3c(s2)NCCCC3)cc1CN"
] | [
"Cc1ccc(-c2nc3c(s2)NCCCC3)cc1C#N"
] | {
"product_str": "Cc1ccc(-c2nc3c(s2)NCCCC3)cc1CN",
"product_mapping": "[C:1][c:2]1[c:3][c:4][c:5](-[c:6]2[n:7][c:8]3[c:9]([s:10]2)[N:11][C:12][C:13][C:14][C:15]3)[c:16][c:17]1[C:18][N:19]",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [7]",
"Tertiary amines | n | [7]",
"Secondary amin... |
[
"O=C1CC(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21"
] | [
"O=C(O)CC(Cc1ccccc1)c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1"
] | {
"product_str": "O=C1CC(c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)Cc2ccccc21",
"product_mapping": "[O:1]=[C:2]1[C:3][C:4]([c:5]2[c:6][c:7][c:8]([O:9][c:10]3[c:11][c:12][c:13]([C:14]([F:15])([F:16])[F:17])[c:18][c:19]3)[c:20][c:21]2)[C:22][c:23]2[c:24][c:25][c:26][c:27][c:28]21",
"product_minimal_funcgroup_info": [
"carb... |
[
"COc1cccc(-c2cnc(C=O)n2COCC[Si](C)(C)C)c1"
] | [
"CN(C)C=O",
"COc1cccc(-c2cncn2COCC[Si](C)(C)C)c1"
] | {
"product_str": "COc1cccc(-c2cnc(C=O)n2COCC[Si](C)(C)C)c1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6][c:7](-[c:8]2[c:9][n:10][c:11]([C:12]=[O:13])[n:14]2[C:15][O:16][C:17][C:18][Si:19]([C:20])([C:21])[C:22])[c:23]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [10]",
"aromatic... |
[
"COCCOCO[C@@H](CCCCO)COc1ccc(F)cc1"
] | [
"COCCOCO[C@@H](CC#CCOCc1ccccc1)COc1ccc(F)cc1"
] | {
"product_str": "COCCOCO[C@@H](CCCCO)COc1ccc(F)cc1",
"product_mapping": "[C:1][O:2][C:3][C:4][O:5][C:6][O:7][C@@H:8]([C:9][C:10][C:11][C:12][O:13])[C:14][O:15][c:16]1[c:17][c:18][c:19]([F:20])[c:21][c:22]1",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO | [12, 13]",
"aliphatic hydro... |
[
"CCOC(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1"
] | [
"NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1",
"CCOC(=O)Cl"
] | {
"product_str": "CCOC(=O)NCC(CCN1CCC(Cc2ccccc2)CC1)c1ccc(Cl)c(Cl)c1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[N:6][C:7][C:8]([C:9][C:10][N:11]1[C:12][C:13][C:14]([C:15][c:16]2[c:17][c:18][c:19][c:20][c:21]2)[C:22][C:23]1)[c:24]1[c:25][c:26][c:27]([Cl:28])[c:29]([Cl:30])[c:31]1",
"product_minimal_funcgro... |
[
"COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21"
] | [
"CC(C)S(N)(=O)=O",
"COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)OC(C)(C)C)cc21"
] | {
"product_str": "COc1ccc2c(c1)C=C(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]2[c:7]([c:8]1)[C:9]=[C:10]([C:11](=[O:12])[N:13]1[C:14]3[C:15][C:16][C:17]1[C:18][N:19]([C:20])[C:21]3)[C:22][n:23]1[c:24]-2[c:25]([C:26]2[C:27][C:28][C:29][C... |
[
"CC[Si](CC)(CC)OC(C)(C)c1ccn2c(-c3cccc(Br)n3)cnc2n1"
] | [
"Brc1cccc(Br)n1",
"CCCC[Sn](CCCC)(CCCC)c1cnc2nc(C(C)(C)O[Si](CC)(CC)CC)ccn12"
] | {
"product_str": "CC[Si](CC)(CC)OC(C)(C)c1ccn2c(-c3cccc(Br)n3)cnc2n1",
"product_mapping": "[C:1][C:2][Si:3]([C:4][C:5])([C:6][C:7])[O:8][C:9]([C:10])([C:11])[c:12]1[c:13][c:14][n:15]2[c:16](-[c:17]3[c:18][c:19][c:20][c:21]([Br:22])[n:23]3)[c:24][n:25][c:26]2[n:27]1",
"product_minimal_funcgroup_info": [
"aroma... |
[
"CC1=C(C#N)[C@@H](c2ccc(C#N)cc2SC(F)(F)F)N(C)C(=O)N1c1cccc(C(F)(F)F)c1"
] | [
"CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S)N(C)C(=O)N1c1cccc(C(F)(F)F)c1",
"CC1(C)OI(C(F)(F)F)c2ccccc21"
] | {
"product_str": "CC1=C(C#N)[C@@H](c2ccc(C#N)cc2SC(F)(F)F)N(C)C(=O)N1c1cccc(C(F)(F)F)c1",
"product_mapping": "[C:1][C:2]1=[C:3]([C:4]#[N:5])[C@@H:6]([c:7]2[c:8][c:9][c:10]([C:11]#[N:12])[c:13][c:14]2[S:15][C:16]([F:17])([F:18])[F:19])[N:20]([C:21])[C:22](=[O:23])[N:24]1[c:25]1[c:26][c:27][c:28][c:29]([C:30]([F:31])... |
[
"COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2[nH]1)C(C)C"
] | [
"COC(=O)N[C@H](C(=O)O)C(C)C",
"CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2[nH]1"
] | {
"product_str": "COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2[nH]1)C(C)C",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[N:5][C@H:6]([C:7](=[O:8])[N:9]1[C@@H:10]2[C:11][C@@H:12]2[C:13][C@H:14]1[c:15]1[n:16][c:17]2[c:18][c:19][c:20]3[c:21][c:22]([B:23]4[O:24][C:25]([C:26])([C:27])... |
[
"CCOC(=O)N1CCOC(CNC(=O)c2c[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1"
] | [
"CCOC(=O)Cl",
"O=C(NCC1CNCCO1)c1c[nH]c2c(-c3c(OCC4CC4)ccc4c3OCO4)ncnc12"
] | {
"product_str": "CCOC(=O)N1CCOC(CNC(=O)c2c[nH]c3c(-c4c(OCC5CC5)ccc5c4OCO5)ncnc23)C1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[N:6]1[C:7][C:8][O:9][C:10]([C:11][N:12][C:13](=[O:14])[c:15]2[c:16][n:17][c:18]3[c:19](-[c:20]4[c:21]([O:22][C:23][C:24]5[C:25][C:26]5)[c:27][c:28][c:29]5[c:30]4[O:31][C:32][O:33]5... |
[
"CCCC(NC(=O)C(O)C(C)(C)C)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1"
] | [
"CC(C)(C)[C@H](O)C(=O)O",
"CCCC(N)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1"
] | {
"product_str": "CCCC(NC(=O)C(O)C(C)(C)C)C(=O)Nc1cn(C(C)(C)CC(=O)OC)cn1",
"product_mapping": "[C:1][C:2][C:3][C:4]([N:5][C:6](=[O:7])[C:8]([O:9])[C:10]([C:11])([C:12])[C:13])[C:14](=[O:15])[N:16][c:17]1[c:18][n:19]([C:20]([C:21])([C:22])[C:23][C:24](=[O:25])[O:26][C:27])[c:28][n:29]1",
"product_minimal_funcgroup... |
[
"COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(N=[N+]=[N-])ccc1O2"
] | [
"COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(Br)ccc1O2",
"[N-]=[N+]=[N-]"
] | {
"product_str": "COc1ccc2c(c1)[C@]1(COC(N)=N1)c1cc(N=[N+]=[N-])ccc1O2",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5][c:6]2[c:7]([c:8]1)[C@:9]1([C:10][O:11][C:12]([N:13])=[N:14]1)[c:15]1[c:16][c:17]([N:18]=[N+:19]=[N-:20])[c:21][c:22][c:23]1[O:24]2",
"product_minimal_funcgroup_info": [
"Imines | C@]1_C_N1 |... |
[
"CCc1cc([C@H](N)CC)ccc1NS(C)(=O)=O"
] | [
"CC(C)(C)[S@](N)=O",
"CCC(=O)c1ccc(NS(C)(=O)=O)c(CC)c1"
] | {
"product_str": "CCc1cc([C@H](N)CC)ccc1NS(C)(=O)=O",
"product_mapping": "[C:1][C:2][c:3]1[c:4][c:5]([C@H:6]([N:7])[C:8][C:9])[c:10][c:11][c:12]1[N:13][S:14]([C:15])(=[O:16])=[O:17]",
"product_minimal_funcgroup_info": [
"Secondary amines | N | [13]",
"Primary amines | N | [7]",
"anilines | c1N | [12, ... |
[
"CN(CCN1CCOCC1)CC1(c2ccc(Cl)c(Cl)c2)CCC1"
] | [
"Clc1ccc(C2(CNCCN3CCOCC3)CCC2)cc1Cl",
"C=O"
] | {
"product_str": "CN(CCN1CCOCC1)CC1(c2ccc(Cl)c(Cl)c2)CCC1",
"product_mapping": "[C:1][N:2]([C:3][C:4][N:5]1[C:6][C:7][O:8][C:9][C:10]1)[C:11][C:12]1([c:13]2[c:14][c:15][c:16]([Cl:17])[c:18]([Cl:19])[c:20]2)[C:21][C:22][C:23]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [2]",
"Tertiary ami... |
[
"COCCOc1ccc(-c2ccccc2C(=O)O)cc1"
] | [
"CC(C)=O",
"COCCOc1ccc(-c2ccccc2C=O)cc1"
] | {
"product_str": "COCCOc1ccc(-c2ccccc2C(=O)O)cc1",
"product_mapping": "[C:1][O:2][C:3][C:4][O:5][c:6]1[c:7][c:8][c:9](-[c:10]2[c:11][c:12][c:13][c:14][c:15]2[C:16](=[O:17])[O:18])[c:19][c:20]1",
"product_minimal_funcgroup_info": [
"Aromatic carboxylic acide | c2C(=O)O | [15, 16, 17, 18]",
"carboxylic acid... |
[
"CNc1ncc2cc(-c3cc(NC(=O)Nc4cnn(C(C)(C)C)c4C)c(F)cc3C)c(=O)n(C)c2n1"
] | [
"CN",
"CSc1ncc2cc(-c3cc(NC(=O)Nc4cnn(C(C)(C)C)c4C)c(F)cc3C)c(=O)n(C)c2n1"
] | {
"product_str": "CNc1ncc2cc(-c3cc(NC(=O)Nc4cnn(C(C)(C)C)c4C)c(F)cc3C)c(=O)n(C)c2n1",
"product_mapping": "[C:1][N:2][c:3]1[n:4][c:5][c:6]2[c:7][c:8](-[c:9]3[c:10][c:11]([N:12][C:13](=[O:14])[N:15][c:16]4[c:17][n:18][n:19]([C:20]([C:21])([C:22])[C:23])[c:24]4[C:25])[c:26]([F:27])[c:28][c:29]3[C:30])[c:31](=[O:32])[n... |
[
"Fc1ccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1"
] | [
"NC1CCCC1",
"Fc1ccc(-c2nc3c(Cl)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1"
] | {
"product_str": "Fc1ccc(-c2nc3c(NC4CCCC4)cccn3c2-c2ccnc(NC3CCCC3)n2)cc1",
"product_mapping": "[F:1][c:2]1[c:3][c:4][c:5](-[c:6]2[n:7][c:8]3[c:9]([N:10][C:11]4[C:12][C:13][C:14][C:15]4)[c:16][c:17][c:18][n:19]3[c:20]2-[c:21]2[c:22][c:23][n:24][c:25]([N:26][C:27]3[C:28][C:29][C:30][C:31]3)[n:32]2)[c:33][c:34]1",
"... |
[
"CC(C)c1ccc(COc2cccnc2N)cc1"
] | [
"CC(C)c1ccc(CO)cc1",
"Nc1ncccc1Br"
] | {
"product_str": "CC(C)c1ccc(COc2cccnc2N)cc1",
"product_mapping": "[C:1][C:2]([C:3])[c:4]1[c:5][c:6][c:7]([C:8][O:9][c:10]2[c:11][c:12][c:13][n:14][c:15]2[N:16])[c:17][c:18]1",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [15]",
"aromatic nitrogens | n | [14]",
... |
[
"COC1CCN(c2ccccc2)C12CCN(C1CC3CCCCCC3C1)CC2"
] | [
"OC1CCN(c2ccccc2)C12CCN(C1CC3CCCCCC3C1)CC2",
"O=C([O-])/C=C/C(=O)[O-]"
] | {
"product_str": "COC1CCN(c2ccccc2)C12CCN(C1CC3CCCCCC3C1)CC2",
"product_mapping": "[C:1][O:2][C:3]1[C:4][C:5][N:6]([c:7]2[c:8][c:9][c:10][c:11][c:12]2)[C:13]12[C:14][C:15][N:16]([C:17]1[C:18][C:19]3[C:20][C:21][C:22][C:23][C:24][C:25]3[C:26]1)[C:27][C:28]2",
"product_minimal_funcgroup_info": [
"Tertiary amine... |
[
"O=C(O)C1=Cc2cc(F)c(N3CCC4(CC3)OCCCO4)nc2N(c2ccc(F)cc2F)C1"
] | [
"CCOC(=O)C1=Cc2cc(F)c(Cl)nc2N(c2ccc(F)cc2F)C1",
"C1COC2(CCNCC2)OC1"
] | {
"product_str": "O=C(O)C1=Cc2cc(F)c(N3CCC4(CC3)OCCCO4)nc2N(c2ccc(F)cc2F)C1",
"product_mapping": "[O:1]=[C:2]([O:3])[C:4]1=[C:5][c:6]2[c:7][c:8]([F:9])[c:10]([N:11]3[C:12][C:13][C:14]4([C:15][C:16]3)[O:17][C:18][C:19][C:20][O:21]4)[n:22][c:23]2[N:24]([c:25]2[c:26][c:27][c:28]([F:29])[c:30][c:31]2[F:32])[C:33]1",
... |
[
"N=C(N)NN=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl"
] | [
"O=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl",
"N=C(N)NN"
] | {
"product_str": "N=C(N)NN=Cc1c(Cl)ccc([N+](=O)[O-])c1Cl",
"product_mapping": "[N:1]=[C:2]([N:3])[N:4][N:5]=[C:6][c:7]1[c:8]([Cl:9])[c:10][c:11][c:12]([N+:13](=[O:14])[O-:15])[c:16]1[Cl:17]",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [5]",
"Tertiary amines | N+]( | [13]",
"Secondary a... |
[
"COc1nnc(-c2ccncc2)cc1-c1[nH]c2cc(CN3CCCCC3)ccc2c1I"
] | [
"O=C1CCC(=O)N1I",
"COc1nnc(-c2ccncc2)cc1-c1cc2ccc(CN3CCCCC3)cc2[nH]1"
] | {
"product_str": "COc1nnc(-c2ccncc2)cc1-c1[nH]c2cc(CN3CCCCC3)ccc2c1I",
"product_mapping": "[C:1][O:2][c:3]1[n:4][n:5][c:6](-[c:7]2[c:8][c:9][n:10][c:11][c:12]2)[c:13][c:14]1-[c:15]1[n:16][c:17]2[c:18][c:19]([C:20][N:21]3[C:22][C:23][C:24][C:25][C:26]3)[c:27][c:28][c:29]2[c:30]1[I:31]",
"product_minimal_funcgroup_... |
[
"C[N+](C)(C)CC(O)CCl"
] | [
"O=S(Cl)Cl",
"C[N+](C)(C)CC(O)CO"
] | {
"product_str": "C[N+](C)(C)CC(O)CCl",
"product_mapping": "[C:1][N+:2]([C:3])([C:4])[C:5][C:6]([O:7])[C:8][Cl:9]",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | C(O | [6, 7]",
"aliphatic hydroxyl groups excluding tert-OH | C | [6]",
"Tertiary amines | N+] | [2]",
"XCCNR groups ... |
[
"O=C(CCc1ccccc1)CN1C(=O)CC1S(=O)CCO"
] | [
"O=C(OO)c1cccc(Cl)c1",
"O=C(CCc1ccccc1)CN1C(=O)CC1SCCO"
] | {
"product_str": "O=C(CCc1ccccc1)CN1C(=O)CC1S(=O)CCO",
"product_mapping": "[O:1]=[C:2]([C:3][C:4][c:5]1[c:6][c:7][c:8][c:9][c:10]1)[C:11][N:12]1[C:13](=[O:14])[C:15][C:16]1[S:17](=[O:18])[C:19][C:20][O:21]",
"product_minimal_funcgroup_info": [
"aliphatic hydroxyl groups | CO | [20, 21]",
"aliphatic hydrox... |
[
"N#CCC(=O)NCc1cccc(Cl)c1"
] | [
"CCOC(=O)CC#N",
"NCc1cccc(Cl)c1"
] | {
"product_str": "N#CCC(=O)NCc1cccc(Cl)c1",
"product_mapping": "[N:1]#[C:2][C:3][C:4](=[O:5])[N:6][C:7][c:8]1[c:9][c:10][c:11][c:12]([Cl:13])[c:14]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [4, 5]",
"carbonyl O, excluding COOH | C(=O | [4, 5]",
"Tertiary amines | N | [1]",
"Secon... |
[
"Cc1cc(F)ccc1-c1nc(O)nc2c1ccc(=O)n2-c1c(F)cccc1F"
] | [
"NCCS(=O)(=O)O",
"Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc2c1ccc(=O)n2-c1c(F)cccc1F"
] | {
"product_str": "Cc1cc(F)ccc1-c1nc(O)nc2c1ccc(=O)n2-c1c(F)cccc1F",
"product_mapping": "[C:1][c:2]1[c:3][c:4]([F:5])[c:6][c:7][c:8]1-[c:9]1[n:10][c:11]([O:12])[n:13][c:14]2[c:15]1[c:16][c:17][c:18](=[O:19])[n:20]2-[c:21]1[c:22]([F:23])[c:24][c:25][c:26][c:27]1[F:28]",
"product_minimal_funcgroup_info": [
"arom... |
[
"CC(C)(C)S(=O)/N=C\\c1cnc(C(F)(F)F)nc1"
] | [
"CC(C)(C)[S@](N)=O",
"O=Cc1cnc(C(F)(F)F)nc1"
] | {
"product_str": "CC(C)(C)S(=O)/N=C\\c1cnc(C(F)(F)F)nc1",
"product_mapping": "[C:1][C:2]([C:3])([C:4])[S:5](=[O:6])/[N:7]=[C:8]\\[c:9]1[c:10][n:11][c:12]([C:13]([F:14])([F:15])[F:16])[n:17][c:18]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [11]",
"aromatic nitrogens | n | [17]",
"... |
[
"CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)c2ccc(OCCCNC(=O)OCC)cc2)cc1"
] | [
"On1nnc2ccccc21",
"CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)O)c2ccc(OCCCNC(=O)OCC)cc2)cc1"
] | {
"product_str": "CC#CCOc1ccc(S(=O)(=O)N(C)C(C(=O)NO)c2ccc(OCCCNC(=O)OCC)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])[N:13]([C:14])[C:15]([C:16](=[O:17])[N:18][O:19])[c:20]2[c:21][c:22][c:23]([O:24][C:25][C:26][C:27][N:28][C:29](=[O:30])[O:31][C:32][C:33])[c... |
[
"CN(C)CCOC(=O)Cc1ccc2c(c1)sc1ccc(Cl)cc12"
] | [
"O=C(O)Cc1ccc2c(c1)sc1ccc(Cl)cc12",
"CN(C)CCCl"
] | {
"product_str": "CN(C)CCOC(=O)Cc1ccc2c(c1)sc1ccc(Cl)cc12",
"product_mapping": "[C:1][N:2]([C:3])[C:4][C:5][O:6][C:7](=[O:8])[C:9][c:10]1[c:11][c:12][c:13]2[c:14]([c:15]1)[s:16][c:17]1[c:18][c:19][c:20]([Cl:21])[c:22][c:23]21",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [7, 8]",
"carbonyl O,... |
[
"O=c1oc(C2CCN(c3ccc(NCc4ccc([N+](=O)[O-])o4)cc3F)CC2)nn1Cc1ccccc1"
] | [
"O=c1oc(C2CCN(c3ccc(/N=C/c4ccc([N+](=O)[O-])o4)cc3F)CC2)nn1Cc1ccccc1"
] | {
"product_str": "O=c1oc(C2CCN(c3ccc(NCc4ccc([N+](=O)[O-])o4)cc3F)CC2)nn1Cc1ccccc1",
"product_mapping": "[O:1]=[c:2]1[o:3][c:4]([C:5]2[C:6][C:7][N:8]([c:9]3[c:10][c:11][c:12]([N:13][C:14][c:15]4[c:16][c:17][c:18]([N+:19](=[O:20])[O-:21])[o:22]4)[c:23][c:24]3[F:25])[C:26][C:27]2)[n:28][n:29]1[C:30][c:31]1[c:32][c:33... |
[
"COc1ccc(COC(=O)c2ccc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)cc2)cc1"
] | [
"CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O",
"COc1ccc(COC(=O)c2ccc(O)cc2)cc1"
] | {
"product_str": "COc1ccc(COC(=O)c2ccc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)cc2)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][c:13][c:14]([O:15][C:16](=[O:17])[C@@H:18]([N:19][C:20](=[O:21])[O:22][C:23][c:24]3[c:25][c:26][c:27][c:28][c:29]3)[C:30]([C:31])[C:32])[c:33... |
[
"CCOC(=O)c1ccc2c(C(=O)O)c(C(C)C)n(Cc3ncco3)c2c1"
] | [
"CCOC(=O)c1ccc2c(C=O)c(C(C)C)n(Cc3ncco3)c2c1",
"[O-][Cl+][O-]"
] | {
"product_str": "CCOC(=O)c1ccc2c(C(=O)O)c(C(C)C)n(Cc3ncco3)c2c1",
"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](=[O:12])[O:13])[c:14]([C:15]([C:16])[C:17])[n:18]([C:19][c:20]3[n:21][c:22][c:23][o:24]3)[c:25]2[c:26]1",
"product_minimal_funcgroup_info": [
"Aromatic carboxy... |
[
"CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](c3ccccc3)CC2)C1"
] | [
"Clc1ccc2c(c1)CNCc1nnc([C@H]3CC[C@H](c4ccccc4)CC3)n1-2",
"CS(=O)(=O)Cl"
] | {
"product_str": "CS(=O)(=O)N1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](c3ccccc3)CC2)C1",
"product_mapping": "[C:1][S:2](=[O:3])(=[O:4])[N:5]1[C:6][c:7]2[c:8][c:9]([Cl:10])[c:11][c:12][c:13]2-[n:14]2[c:15]([n:16][n:17][c:18]2[C@H:19]2[C:20][C:21][C@H:22]([c:23]3[c:24][c:25][c:26][c:27][c:28]3)[C:29][C:30]2)[C:31]1",
"p... |
[
"C=CCN1CCN(c2cncc(Cl)n2)CC1"
] | [
"Clc1cncc(N2CCNCC2)n1",
"C=CCBr"
] | {
"product_str": "C=CCN1CCN(c2cncc(Cl)n2)CC1",
"product_mapping": "[C:1]=[C:2][C:3][N:4]1[C:5][C:6][N:7]([c:8]2[c:9][n:10][c:11][c:12]([Cl:13])[n:14]2)[C:15][C:16]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [10]",
"aromatic nitrogens | n2 | [14]",
"Tertiary amines | N | [4]",
... |
[
"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(=O)c2ccccc2)CC1"
] | [
"COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC2(c3ccccc3)OCCO2)CC1"
] | {
"product_str": "COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCC(=O)c2ccccc2)CC1",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5]([N:6])[c:7]([Cl:8])[c:9][c:10]1[C:11](=[O:12])[N:13][C:14][C:15]1[C:16][C:17][N:18]([C:19][C:20][C:21](=[O:22])[c:23]2[c:24][c:25][c:26][c:27][c:28]2)[C:29][C:30]1",
"product_minimal_funcgroup_info... |
[
"CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C(C)=O)c1)c1ccc(F)cc1Cl"
] | [
"CC(=O)OC(C)=O",
"CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl"
] | {
"product_str": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2c(cnn2C(C)=O)c1)c1ccc(F)cc1Cl",
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[
"C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N(C(=O)C(=O)OCOC(=O)C(C)(C)C)[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1"
] | [
"C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@@H]1CC(=O)c1cccc(C(=O)OC(C)(C)C)c1",
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] | {
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[
"CCCC[PH](=O)CCCC"
] | [
"CCCCP(CCCC)Oc1ccc(C(C)(C)C)cc1C(C)(C)C"
] | {
"product_str": "CCCC[PH](=O)CCCC",
"product_mapping": "[C:1][C:2][C:3][C:4][P:5](=[O:6])[C:7][C:8][C:9][C:10]",
"product_minimal_funcgroup_info": [],
"product_smiles_stat": {
"carbon": 8
},
"bond_list": [
[
5,
6,
"Double"
]
],
"synthons_list": [
"[6*]=[PH](CCCC)CCCC.[... |
[
"Cc1oc(-c2ccc(S(C)(=O)=O)cc2)cc1C=O"
] | [
"Cc1oc(Br)cc1C=O",
"CS(=O)(=O)c1ccc(B(O)O)cc1"
] | {
"product_str": "Cc1oc(-c2ccc(S(C)(=O)=O)cc2)cc1C=O",
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"product_minimal_funcgroup_info": [
"carbonyl O | C=O | [17, 18]",
"carbonyl O, excluding COOH | C=O | [17, 18]",... |
[
"COC(=O)c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12"
] | [
"OB(O)c1cccc2ccccc12",
"COC(=O)c1ccc([N+](=O)[O-])cc1Br"
] | {
"product_str": "COC(=O)c1ccc([N+](=O)[O-])cc1-c1cccc2ccccc12",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[c:6][c:7][c:8]([N+:9](=[O:10])[O-:11])[c:12][c:13]1-[c:14]1[c:15][c:16][c:17][c:18]2[c:19][c:20][c:21][c:22][c:23]12",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [3, 4]",
"carbo... |
[
"NCCON=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1"
] | [
"NCCON",
"O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1"
] | {
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"product_minimal_funcgroup_info": [
... |
[
"CCOCCn1c(N2CCN(C)CC2)nc2ccccc21"
] | [
"CN1CCNCC1",
"CCOCCn1c(Cl)nc2ccccc21"
] | {
"product_str": "CCOCCn1c(N2CCN(C)CC2)nc2ccccc21",
"product_mapping": "[C:1][C:2][O:3][C:4][C:5][n:6]1[c:7]([N:8]2[C:9][C:10][N:11]([C:12])[C:13][C:14]2)[n:15][c:16]2[c:17][c:18][c:19][c:20][c:21]12",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [6]",
"aromatic nitrogens | n | [15]",
... |
[
"COc1cc(CN2CCN(C(C)C(=O)c3ccc4c(Cl)c(OC)ccc4c3)CC2)cc(OC)c1OC"
] | [
"COc1ccc2cc(C(=O)C(C)Br)ccc2c1Cl",
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] | {
"product_str": "COc1cc(CN2CCN(C(C)C(=O)c3ccc4c(Cl)c(OC)ccc4c3)CC2)cc(OC)c1OC",
"product_mapping": "[C:1][O:2][c:3]1[c:4][c:5]([C:6][N:7]2[C:8][C:9][N:10]([C:11]([C:12])[C:13](=[O:14])[c:15]3[c:16][c:17][c:18]4[c:19]([Cl:20])[c:21]([O:22][C:23])[c:24][c:25][c:26]4[c:27]3)[C:28][C:29]2)[c:30][c:31]([O:32][C:33])[c:... |
[
"Nc1cnc(N2CCCC2)cn1"
] | [
"C1CCNC1",
"Nc1cnc(Br)cn1"
] | {
"product_str": "Nc1cnc(N2CCCC2)cn1",
"product_mapping": "[N:1][c:2]1[c:3][n:4][c:5]([N:6]2[C:7][C:8][C:9][C:10]2)[c:11][n:12]1",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [2]",
"aromatic nitrogens | n | [4]",
"aromatic nitrogens | n1 | [12]",
"Tertiary ... |
[
"COC(=O)C(Oc1ccccc1)c1ccc(CBr)cc1"
] | [
"COC(=O)C(Oc1ccccc1)c1ccc(C)cc1",
"O=C1CCC(=O)N1Br"
] | {
"product_str": "COC(=O)C(Oc1ccccc1)c1ccc(CBr)cc1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C:5]([O:6][c:7]1[c:8][c:9][c:10][c:11][c:12]1)[c:13]1[c:14][c:15][c:16]([C:17][Br:18])[c:19][c:20]1",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [3, 4]",
"carbonyl O, excluding COOH | C(=O | [3, ... |
[
"Cc1c(C=O)cc(-c2cccnc2)n1S(=O)(=O)c1ccccc1"
] | [
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"Cc1c(C=O)cc(Br)n1S(=O)(=O)c1ccccc1"
] | {
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"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [12]",
"arom... |
[
"CN(C)C1(c2ccccc2)CCC(NCCc2c[nH]c3ccc(F)cc23)CC1"
] | [
"NCCc1c[nH]c2ccc(F)cc12",
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] | {
"product_str": "CN(C)C1(c2ccccc2)CCC(NCCc2c[nH]c3ccc(F)cc23)CC1",
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"product_minimal_funcgroup_info": [
"aromati... |
[
"O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-]"
] | [
"O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21",
"OCCN(CCO)CCO"
] | {
"product_str": "O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-]",
"product_mapping": "[O:1]=[C:2]([O-:3])[c:4]1[c:5]([Br:6])[c:7]([Br:8])[c:9]([Br:10])[c:11]([Br:12])[c:13]1[C:14](=[O:15])[O-:16]",
"product_minimal_funcgroup_info": [
"Aromatic carboxylic acide | O=C([O-])c | [1, 2, 3, 4]",
"Aromatic carboxyl... |
[
"Cn1cc(-c2cnc3[nH]cc(Cc4cc(F)c(O)cc4F)c3c2)cn1"
] | [
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"Fc1cc(OCc2nc3ccccc3[nH]2)c(F)cc1Cc1c[nH]c2ncc(Br)cc12"
] | {
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"product_mapping": "[C:1][n:2]1[c:3][c:4](-[c:5]2[c:6][n:7][c:8]3[n:9][c:10][c:11]([C:12][c:13]4[c:14][c:15]([F:16])[c:17]([O:18])[c:19][c:20]4[F:21])[c:22]3[c:23]2)[c:24][n:25]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [... |
[
"Nc1ncc(-c2cnn([C@@H]3CCNC3)c2)cc1-c1cc2c(Cl)ccc(F)c2cn1"
] | [
"CC(C)(C)OC(=O)N1CC[C@@H](n2cc(B3OC(C)(C)C(C)(C)O3)cn2)C1",
"Nc1ncc(Br)cc1-c1cc2c(Cl)ccc(F)c2cn1"
] | {
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"product_minimal_funcgroup... |
[
"CC1(C)CNC(NCCSCc2csc(NC(=N)N)n2)=C([N+](=O)[O-])C1"
] | [
"N=C(N)Nc1nc(CSCCN)cs1",
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] | {
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"product_minimal_funcgroup_info": [
"aromatic nitrogen... |
[
"CC(C)N(C=Nc1ncc(C#Cc2ccccc2)c(Cl)n1)C(C)C"
] | [
"C#Cc1ccccc1",
"CC(C)N(C=Nc1ncc(I)c(Cl)n1)C(C)C"
] | {
"product_str": "CC(C)N(C=Nc1ncc(C#Cc2ccccc2)c(Cl)n1)C(C)C",
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"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [8]",
"... |
[
"C=CCC(CCCCCC)C(=O)OC"
] | [
"[Li]OC",
"C=CCC(CCCCCC)C(=O)N(C(=O)Oc1ccccc1)[C@H](C)c1ccccc1"
] | {
"product_str": "C=CCC(CCCCCC)C(=O)OC",
"product_mapping": "[C:1]=[C:2][C:3][C:4]([C:5][C:6][C:7][C:8][C:9][C:10])[C:11](=[O:12])[O:13][C:14]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [11, 12]",
"carbonyl O, excluding COOH | C(=O | [11, 12]",
"allylic oxidation sites excluding steroi... |
[
"CN(C)CCCN(C)CCCCCCCCCCC1CCCC1"
] | [
"CN(C)CCCN(C)C1CCCCCCCCCCCCCC1"
] | {
"product_str": "CN(C)CCCN(C)CCCCCCCCCCC1CCCC1",
"product_mapping": "[C:1][N:2]([C:3])[C:4][C:5][C:6][N:7]([C:8])[C:9][C:10][C:11][C:12][C:13][C:14][C:15][C:16][C:17][C:18][C:19]1[C:20][C:21][C:22][C:23]1",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [2]",
"Tertiary amines | N | [7]",
... |
[
"Cc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C)CC2)c(C)c1"
] | [
"O=S1(=O)CCCN1",
"Cc1cnc(N2CCN(C(=O)c3ccc(I)cc3C)CC2)c(C)c1"
] | {
"product_str": "Cc1cnc(N2CCN(C(=O)c3ccc(N4CCCS4(=O)=O)cc3C)CC2)c(C)c1",
"product_mapping": "[C:1][c:2]1[c:3][n:4][c:5]([N:6]2[C:7][C:8][N:9]([C:10](=[O:11])[c:12]3[c:13][c:14][c:15]([N:16]4[C:17][C:18][C:19][S:20]4(=[O:21])=[O:22])[c:23][c:24]3[C:25])[C:26][C:27]2)[c:28]([C:29])[c:30]1",
"product_minimal_funcgr... |
[
"CC1(C)Cc2c(c(C(=O)Nc3ncc(Cl)cc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1"
] | [
"Nc1c(F)cc(Cl)c[n+]1[O-]",
"CC1(C)Cc2c(c(C(=O)O)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1"
] | {
"product_str": "CC1(C)Cc2c(c(C(=O)Nc3ncc(Cl)cc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1",
"product_mapping": "[C:1][C:2]1([C:3])[C:4][c:5]2[c:6]([c:7]([C:8](=[O:9])[N:10][c:11]3[n:12][c:13][c:14]([Cl:15])[c:16][c:17]3[F:18])[c:19][c:20]3[n:21][c:22]([N:23][c:24]4[c:25]([F:26])[c:27][c:28][c:29][c:30]4[Cl:31])[n:32][c:33... |
[
"CCCCc1nnc(O[C@@H]2CN(C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1"
] | [
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"CCOCC"
] | {
"product_str": "CCCCc1nnc(O[C@@H]2CN(C)CC[C@H]2C(F)F)cc1-c1ccc(OC2CCCCC2)cc1",
"product_mapping": "[C:1][C:2][C:3][C:4][c:5]1[n:6][n:7][c:8]([O:9][C@@H:10]2[C:11][N:12]([C:13])[C:14][C:15][C@H:16]2[C:17]([F:18])[F:19])[c:20][c:21]1-[c:22]1[c:23][c:24][c:25]([O:26][C:27]2[C:28][C:29][C:30][C:31][C:32]2)[c:33][c:34... |
[
"C=CC(C)OC(=O)Nc1cnc2[nH]c(-c3ccccc3)nc2c1"
] | [
"C=CC(C)OC(=O)Cl",
"Nc1cnc2[nH]c(-c3ccccc3)nc2c1"
] | {
"product_str": "C=CC(C)OC(=O)Nc1cnc2[nH]c(-c3ccccc3)nc2c1",
"product_mapping": "[C:1]=[C:2][C:3]([C:4])[O:5][C:6](=[O:7])[N:8][c:9]1[c:10][n:11][c:12]2[n:13][c:14](-[c:15]3[c:16][c:17][c:18][c:19][c:20]3)[n:21][c:22]2[c:23]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [11]",
"aromati... |
[
"CCOC(=O)Cc1ccc(NC(=O)C(COC2CCCCO2)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1"
] | [
"O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1Cl",
"CCOC(=O)Cc1ccc(NC(=O)C(COC2CCCCO2)NC(=O)OCc2ccccc2)cc1"
] | {
"product_str": "CCOC(=O)Cc1ccc(NC(=O)C(COC2CCCCO2)NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1",
"product_mapping": "[C:1][C:2][O:3][C:4](=[O:5])[C:6][c:7]1[c:8][c:9][c:10]([N:11][C:12](=[O:13])[C:14]([C:15][O:16][C:17]2[C:18][C:19][C:20][C:21][O:22]2)[N:23][S:24](=[O:25])(=[O:26])[c:27]2[c:28][c:29][c:30]([Cl:31])[c... |
[
"Cc1ccc(S(=O)(=O)n2cc(-c3ccncc3)c3c(NCc4ccccc4)nc(Cl)nc32)cc1"
] | [
"Cc1ccc(S(=O)(=O)n2cc(I)c3c(NCc4ccccc4)nc(Cl)nc32)cc1",
"OB(O)c1ccncc1"
] | {
"product_str": "Cc1ccc(S(=O)(=O)n2cc(-c3ccncc3)c3c(NCc4ccccc4)nc(Cl)nc32)cc1",
"product_mapping": "[C:1][c:2]1[c:3][c:4][c:5]([S:6](=[O:7])(=[O:8])[n:9]2[c:10][c:11](-[c:12]3[c:13][c:14][n:15][c:16][c:17]3)[c:18]3[c:19]([N:20][C:21][c:22]4[c:23][c:24][c:25][c:26][c:27]4)[n:28][c:29]([Cl:30])[n:31][c:32]23)[c:33][... |
[
"COC(=O)C(N)CN"
] | [
"NCC(N)C(=O)O",
"CO"
] | {
"product_str": "COC(=O)C(N)CN",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[C:5]([N:6])[C:7][N:8]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [3, 4]",
"carbonyl O, excluding COOH | C(=O | [3, 4]",
"Primary amines | N | [6]",
"Primary amines | N | [8]",
"esters | COC(=O)C | [1,... |
[
"C=C(Cl)CC1(C)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O"
] | [
"C=C(Cl)CC1(C)Cc2cc(O)c(Cl)c(Cl)c2C1=O",
"CCOC(=O)CBr"
] | {
"product_str": "C=C(Cl)CC1(C)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O",
"product_mapping": "[C:1]=[C:2]([Cl:3])[C:4][C:5]1([C:6])[C:7][c:8]2[c:9][c:10]([O:11][C:12][C:13](=[O:14])[O:15])[c:16]([Cl:17])[c:18]([Cl:19])[c:20]2[C:21]1=[O:22]",
"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | CC(=O)O | [... |
[
"COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)C(C)c1ccc(OCc2ccccc2)c(Br)c1"
] | [
"COC(=O)c1c(N)cc(Cl)cc1Cl",
"CC(C(=O)O)c1ccc(OCc2ccccc2)c(Br)c1"
] | {
"product_str": "COC(=O)c1c(Cl)cc(Cl)cc1NC(=O)C(C)c1ccc(OCc2ccccc2)c(Br)c1",
"product_mapping": "[C:1][O:2][C:3](=[O:4])[c:5]1[c:6]([Cl:7])[c:8][c:9]([Cl:10])[c:11][c:12]1[N:13][C:14](=[O:15])[C:16]([C:17])[c:18]1[c:19][c:20][c:21]([O:22][C:23][c:24]2[c:25][c:26][c:27][c:28][c:29]2)[c:30]([Br:31])[c:32]1",
"prod... |
[
"CCCCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1"
] | [
"CS(=O)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3F)n2)c1",
"CCCCCO"
] | {
"product_str": "CCCCCOc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=O)c2)n1",
"product_mapping": "[C:1][C:2][C:3][C:4][C:5][O:6][c:7]1[c:8][c:9]([F:10])[c:11][c:12][c:13]1-[c:14]1[n:15][c:16][n:17][c:18]([N:19][c:20]2[c:21][c:22][c:23][c:24]([C:25][S:26]([C:27])(=[O:28])=[O:29])[c:30]2)[n:31]1",
"product_minimal_funcgro... |
[
"O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2cncnc2)c1"
] | [
"OB(O)c1cncnc1",
"O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(I)c1"
] | {
"product_str": "O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(Cl)c(-c2cncnc2)c1",
"product_mapping": "[O:1]=[C:2]([N:3][c:4]1[c:5][c:6][c:7]([O:8][C:9]([F:10])([F:11])[Cl:12])[c:13][c:14]1)[c:15]1[c:16][n:17][c:18]([Cl:19])[c:20](-[c:21]2[c:22][n:23][c:24][n:25][c:26]2)[c:27]1",
"product_minimal_funcgroup_info": [
"aroma... |
[
"CN(C)c1ccc2ncnc(Cl)c2c1"
] | [
"O=P(Cl)(Cl)Cl",
"CN(C)c1ccc2nc[nH]c(=O)c2c1"
] | {
"product_str": "CN(C)c1ccc2ncnc(Cl)c2c1",
"product_mapping": "[C:1][N:2]([C:3])[c:4]1[c:5][c:6][c:7]2[n:8][c:9][n:10][c:11]([Cl:12])[c:13]2[c:14]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n | [8]",
"aromatic nitrogens | n | [10]",
"Tertiary amines | N | [2]",
"Tertiary amines ... |
[
"CC(=O)O[C@H](CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1)C(=O)O"
] | [
"CC(=O)c1cc(C(=O)NN(Cc2ccc(-c3cc(Cl)ccc3F)cc2)C[C@@H](O)C(=O)O)[nH]n1",
"CC(=O)Cl"
] | {
"product_str": "CC(=O)O[C@H](CN(Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1cc(C(C)=O)n[nH]1)C(=O)O",
"product_mapping": "[C:1][C:2](=[O: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]([Cl:16])[c:17][c:18][c:19]2[F:20])[c:21][c:22]1)[N:23][C:24](=[O:25])[c:26]1[c:27][c:28]([C:29]([C:30])=[O:31... |
[
"CS(=O)(=O)N1CC=C(c2cc3c(N4CCOCC4)ncnc3[nH]2)CC1"
] | [
"CS(=O)(=O)N1CC=C(c2cc3c(Cl)ncnc3[nH]2)CC1",
"C1COCCN1"
] | {
"product_str": "CS(=O)(=O)N1CC=C(c2cc3c(N4CCOCC4)ncnc3[nH]2)CC1",
"product_mapping": "[C:1][S:2](=[O:3])(=[O:4])[N:5]1[C:6][C:7]=[C:8]([c:9]2[c:10][c:11]3[c:12]([N:13]4[C:14][C:15][O:16][C:17][C:18]4)[n:19][c:20][n:21][c:22]3[n:23]2)[C:24][C:25]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n... |
[
"CN(C)C1CCN(c2nc(N3CCOCC3)c3ncnc(N(CCCNC(=O)c4ccccc4)Cc4ccccc4)c3n2)CC1"
] | [
"O=C(Cl)c1ccccc1",
"CN(C)C1CCN(c2nc(N3CCOCC3)c3ncnc(N(CCCN)Cc4ccccc4)c3n2)CC1"
] | {
"product_str": "CN(C)C1CCN(c2nc(N3CCOCC3)c3ncnc(N(CCCNC(=O)c4ccccc4)Cc4ccccc4)c3n2)CC1",
"product_mapping": "[C:1][N:2]([C:3])[C:4]1[C:5][C:6][N:7]([c:8]2[n:9][c:10]([N:11]3[C:12][C:13][O:14][C:15][C:16]3)[c:17]3[n:18][c:19][n:20][c:21]([N:22]([C:23][C:24][C:25][N:26][C:27](=[O:28])[c:29]4[c:30][c:31][c:32][c:33]... |
[
"CN1CCN(C(=O)Cn2c(=O)n(C3CCN(C4Cc5cccc6cccc4c56)CC3)c3ccccc32)CC1"
] | [
"CN1CCNCC1",
"O=C(O)Cn1c(=O)n(C2CCN(C3Cc4cccc5cccc3c45)CC2)c2ccccc21"
] | {
"product_str": "CN1CCN(C(=O)Cn2c(=O)n(C3CCN(C4Cc5cccc6cccc4c56)CC3)c3ccccc32)CC1",
"product_mapping": "[C:1][N:2]1[C:3][C:4][N:5]([C:6](=[O:7])[C:8][n:9]2[c:10](=[O:11])[n:12]([C:13]3[C:14][C:15][N:16]([C:17]4[C:18][c:19]5[c:20][c:21][c:22][c:23]6[c:24][c:25][c:26][c:27]4[c:28]56)[C:29][C:30]3)[c:31]3[c:32][c:33]... |
[
"CC(CC(F)(F)F)=N[S@](=O)C(C)(C)C"
] | [
"CC(=O)CC(F)(F)F",
"CC(C)(C)[S@](N)=O"
] | {
"product_str": "CC(CC(F)(F)F)=N[S@](=O)C(C)(C)C",
"product_mapping": "[C:1][C:2]([C:3][C:4]([F:5])([F:6])[F:7])=[N:8][S@:9](=[O:10])[C:11]([C:12])([C:13])[C:14]",
"product_minimal_funcgroup_info": [
"Tertiary amines | N | [8]",
"alkyl halides | C(F) | [4, 5]",
"alkyl halides | C_F | [4, 6]",
"al... |
[
"CN1C(=O)NC2(CCCCC2)C1=O"
] | [
"CI",
"O=C1NC(=O)C2(CCCCC2)N1"
] | {
"product_str": "CN1C(=O)NC2(CCCCC2)C1=O",
"product_mapping": "[C:1][N:2]1[C:3](=[O:4])[N:5][C:6]2([C:7][C:8][C:9][C:10][C:11]2)[C:12]1=[O:13]",
"product_minimal_funcgroup_info": [
"carbonyl O | C(=O | [3, 4]",
"carbonyl O | C1=O | [12, 13]",
"carbonyl O, excluding COOH | C(=O | [3, 4]",
"carbony... |
[
"C=CCN1CCc2nc(N)nc(-c3ccc(Cl)cc3)c2C1"
] | [
"C=CCBr",
"Nc1nc2c(c(-c3ccc(Cl)cc3)n1)CNCC2"
] | {
"product_str": "C=CCN1CCc2nc(N)nc(-c3ccc(Cl)cc3)c2C1",
"product_mapping": "[C:1]=[C:2][C:3][N:4]1[C:5][C:6][c:7]2[n:8][c:9]([N:10])[n:11][c:12](-[c:13]3[c:14][c:15][c:16]([Cl:17])[c:18][c:19]3)[c:20]2[C:21]1",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [9]",
"ar... |
[
"CCC(CC)c1cc(C)nn2c(-c3scc(-c4ccncc4)c3Cl)c(C)nc12"
] | [
"CCC(CC)c1cc(C)nn2c(-c3scc(Br)c3Cl)c(C)nc12",
"OB(O)c1ccncc1"
] | {
"product_str": "CCC(CC)c1cc(C)nn2c(-c3scc(-c4ccncc4)c3Cl)c(C)nc12",
"product_mapping": "[C:1][C:2][C:3]([C:4][C:5])[c:6]1[c:7][c:8]([C:9])[n:10][n:11]2[c:12](-[c:13]3[s:14][c:15][c:16](-[c:17]4[c:18][c:19][n:20][c:21][c:22]4)[c:23]3[Cl:24])[c:25]([C:26])[n:27][c:28]12",
"product_minimal_funcgroup_info": [
"... |
[
"Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3cc[nH]c3)c2s1"
] | [
"Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3cn[nH]c3)c2s1"
] | {
"product_str": "Nc1ncc(-c2cnn(C3CCNCC3)c2)cc1-c1nc2cccc(-c3cc[nH]c3)c2s1",
"product_mapping": "[N:1][c:2]1[n:3][c:4][c:5](-[c:6]2[c:7][n:8][n:9]([C:10]3[C:11][C:12][N:13][C:14][C:15]3)[c:16]2)[c:17][c:18]1-[c:19]1[n:20][c:21]2[c:22][c:23][c:24][c:25](-[c:26]3c[c:28][n:29][c:30]3)[c:31]2[s:32]1",
"product_minima... |
[
"CCC(=O)c1cccc(Cl)c1O"
] | [
"CCC(=O)Oc1ccccc1Cl"
] | {
"product_str": "CCC(=O)c1cccc(Cl)c1O",
"product_mapping": "[C:1][C:2][C:3](=[O:4])[c:5]1[c:6][c:7][c:8][c:9]([Cl:10])[c:11]1[O:12]",
"product_minimal_funcgroup_info": [
"aromatic hydroxyl groups | c1O | [11, 12]",
"carbonyl O | C(=O | [3, 4]",
"carbonyl O, excluding COOH | C(=O | [3, 4]",
"benze... |
[
"Cc1ccc(OCC(F)F)cc1C(C)N[S@](=O)C(C)(C)C"
] | [
"CC(C)(C)[S@](N)=O",
"CC(=O)c1cc(OCC(F)F)ccc1C"
] | {
"product_str": "Cc1ccc(OCC(F)F)cc1C(C)N[S@](=O)C(C)(C)C",
"product_mapping": "[C:1][c:2]1[c:3][c:4][c:5]([O:6][C:7][C:8]([F:9])[F: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 | ... |
[
"Cc1cc(C(C)N[S@](=O)C(C)(C)C)cc(OCC(F)(F)F)n1"
] | [
"CC(=O)c1cc(C)nc(OCC(F)(F)F)c1",
"CC(C)(C)[S@](N)=O"
] | {
"product_str": "Cc1cc(C(C)N[S@](=O)C(C)(C)C)cc(OCC(F)(F)F)n1",
"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][c:15]([O:16][C:17][C:18]([F:19])([F:20])[F:21])[n:22]1",
"product_minimal_funcgroup_info": [
"aromatic nitrogens | n1 | [22]",
"Tert... |
[
"Cc1[nH]cc(OCC(=O)O)c(=O)c1Cl"
] | [
"O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl",
"Cc1cc(=O)c(OCC(=O)O)c[nH]1"
] | {
"product_str": "Cc1[nH]cc(OCC(=O)O)c(=O)c1Cl",
"product_mapping": "[C:1][c:2]1[n:3][c:4][c:5]([O:6][C:7][C:8](=[O:9])[O:10])[c:11](=[O:12])[c:13]1[Cl:14]",
"product_minimal_funcgroup_info": [
"aliphatic carboxylic acids | CC(=O)O | [7, 8, 9, 10]",
"aromatic nitrogens | nH | [3]",
"aromatic amines | ... |
[
"Cc1nc(N)ccc1CN"
] | [
"Cc1nc(N)ccc1C#N"
] | {
"product_str": "Cc1nc(N)ccc1CN",
"product_mapping": "[C:1][c:2]1[n:3][c:4]([N:5])[c:6][c:7][c:8]1[C:9][N:10]",
"product_minimal_funcgroup_info": [
"N functional groups attached to aromatics | c | [4]",
"aromatic nitrogens | n | [3]",
"Tertiary amines | n | [3]",
"Primary amines | N | [5]",
"... |
[
"COc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1"
] | [
"COc1c(SCCCCl)ccnc1CSc1nc2ccccc2[nH]1",
"c1ccc(CN2CCNCC2)cc1"
] | {
"product_str": "COc1c(SCCCN2CCN(Cc3ccccc3)CC2)ccnc1CSc1nc2ccccc2[nH]1",
"product_mapping": "[C:1][O:2][c:3]1[c:4]([S:5][C:6][C:7][C:8][N:9]2[C:10][C:11][N:12]([C:13][c:14]3[c:15][c:16][c:17][c:18][c:19]3)[C:20][C:21]2)[c:22][c:23][n:24][c:25]1[C:26][S:27][c:28]1[n:29][c:30]2[c:31][c:32][c:33][c:34][c:35]2[n:36]1"... |
[
"CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)N(C)C(=O)OC(C)(C)C"
] | [
"C[C@H](N)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1",
"CC(C)[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C"
] | {
"product_str": "CC(C)[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)N(C)C(=O)OC(C)(C)C",
"product_mapping": "[C:1][C:2]([C:3])[C@@H:4]([C:5](=[O:6])[N:7][C@@H:8]([C:9])[C:10](=[O:11])[N:12]1[C:13][C:14][C:15][C@@H:16]([C:17](=[O:18])[O:19][C:20][C:21]([Cl:22])([Cl:23])[Cl:24])[N:25]1)[N:26]([C:27])[... |
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