smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Si:1]([O:8][C@H:9]1[C@H:13]2[O:14][CH2:15][C@@H:16]([O:17][C:18]3[N:40]([CH2:41][O:42][CH2:43][CH2:44][Si:45]([CH3:48])([CH3:47])[CH3:46])[C:21]4=[N:22][C:23]([C:27]5[CH:32]=[CH:31][C:30]([C@H:33]6[CH2:38][CH2:37][C@H:36]([OH:39])[CH2:35][CH2:34]6)=[CH:29][CH:28]=5)=[C:24]([Cl:26])[CH:25]=[C:20]4[N:19]=3)[C@H:12]2[O:1... | 1 |
NC1=CC=CC=C1.ClC1=NC(=CC(=N1)N1[C@H](COCC1)C)C(C)(C)S(=O)(=O)C1=NC=CC=C1>>C[C@@H]1N(CCOC1)C1=NC(=NC(=C1)C(C)(C)S(=O)(=O)C1=NC=CC=C1)C1=CC=C(N)C=C1 | 5 |
BrCCCl.C(C)(C)(C)OC(=O)N1C2CNCC1C2>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClCCN1CC2N(C(C1)C2)C(=O)OC(C)(C)C | 3 |
C1(=CC=CC=C1)S(=O)(=O)C1C(NC2(C1)C(N(CC2)C)=O)C2=NC(=CC(=C2)C2=CC=C(C=C2)C(F)(F)F)C>CC(C)(C)[O-].[K+].C1CCCO1.C(C)(=O)O>CN1C(C2(CCC(=N2)C2=NC(=CC(=C2)C2=CC=C(C=C2)C(F)(F)F)C)CC1)=O | 3 |
CC1=C(N)C=CC=C1.N(=O)C=1C=C(C=CC1)S(=O)(=O)Cl>CC#N.C1(=CC=NC=C1)N(C)C>CC1=C(C=CC=C1)NS(=O)(=O)C1=CC(=CC=C1)N=O | 3 |
COC(CN1N=CC2=CC(=CC=C12)OC1=C(C#N)C=C(C=C1)F)OC>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[Al]>COC(CN1N=CC2=CC(=CC=C12)OC1=C(C=C(C=C1)F)CN)OC | 3 |
C(CCC\C=C/CC)OC(CCCC(=O)OCC)OCCCC\C=C/CC>O.C1CCCO1.[OH-].[Na+]>C(CCC\C=C/CC)OC(CCCC(=O)O)OCCCC\C=C/CC | 3 |
COC(=O)[C:4]1[CH:9]=[CH:8][C:7]([NH:10][C:11](=[O:31])[CH2:12][O:13][CH:14]2[C:18]([CH3:19])=[C:17]([CH3:20])[C:16](=[O:21])[N:15]2[CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)=[N:6][CH:5]=1.NC1C=CC=CN=1>>[CH3:30][O:29][C:26]1[CH:25]=[CH:24][C:23]([CH2:22][N:15]2[C:16](=[O:21])[C:17]([CH3:20])=... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]=[C:8]([NH:13][C@H:14]1[CH2:18][CH2:17][C@H:16]([NH2:19])[CH2:15]1)[CH:7]=[C:6]2[CH3:20].[Cl:21][C:22]1[C:23]([CH:28]=O)=[N:24][N:25]([CH3:27])[CH:26]=1>C(Cl)Cl.CO.C(Cl)Cl.CC(O)=O>[Cl:21][C:22]1[C:23]([CH2:28][NH:19][C@H:16]2[CH2:17][CH2:18][C@H:14]([NH:13][C... | 2 |
[NH2:1][CH2:2][CH2:3][NH:4][C:5]([NH:7][C:8]1[C:13]([Cl:14])=[CH:12][C:11]([N+:15]([O-:17])=[O:16])=[CH:10][C:9]=1[Cl:18])=S.N1C=CN=C1.Cl>C1(C)C=CC=CC=1>[Cl:18][C:9]1[CH:10]=[C:11]([N+:15]([O-:17])=[O:16])[CH:12]=[C:13]([Cl:14])[C:8]=1[N:7]=[C:5]1[NH:4][CH2:3][CH2:2][NH:1]1 | 1 |
ClC1=CC=NC=C1>[Na].COCCO>COCCOC1=CC=NC=C1 | 3 |
C(C)(C)(C)OC(=O)NC1=C(N=C(S1)C1=C(C=CC=C1F)F)C(=O)O.C(C)(=O)O[C@H]1[C@@H](CN(C[C@@H]1C)C1=C2C(=NC=C1N)C(CC2)OC(C)=O)NC(=O)OC(C)(C)C>>C(C)(C)(C)OC(=O)NC1=C(N=C(S1)C1=C(C=CC=C1F)F)C(=O)NC=1C(=C2C(=NC1)C(CC2)O)N2C[C@H]([C@@H]([C@H](C2)C)O)NC(OC(C)(C)C)=O | 5 |
FC(C(=O)O)(F)F.ClC=1C=C2C=C(C=NC2=C(C1OC(F)F)C)C(=O)OC>[OH-].[Na+].CC(=O)C>ClC=1C=C2C=C(C=NC2=C(C1OC(F)F)C)C(=O)O | 3 |
BrC=1C=CC(=NC1)CC1=C(C2=CC=CC=C2C=C1)O>>BrC=1C=CC(=NC1)CC=1C(C2=CC=CC=C2C(C1)=O)=O | 5 |
[C:1]([O:5][C@@H:6]([C:11]1[C:26]([CH3:27])=[CH:25][C:14]2[N:15]=[C:16]([C:18]3[CH:23]=[CH:22][N:21]=[C:20](Cl)[N:19]=3)[S:17][C:13]=2[C:12]=1[C:28]1[CH:33]=[CH:32][C:31]([Cl:34])=[CH:30][CH:29]=1)[C:7]([O:9]C)=[O:8])([CH3:4])([CH3:3])[CH3:2].O1[CH2:40][CH2:39]OCC1.O.[OH-].[Na+].[CH2:44](O)[CH3:45]>>[C:1]([O:5][C@@H:6]... | 1 |
C[C:2]([CH3:5])([O-:4])C.C[C:7]([CH3:10])([O-])[CH3:8].C[C:12](C)([O-:14])C.O.[Al+3].[Li+].[CH2:19]1[CH2:23][O:22][CH2:21][CH2:20]1>>[O:22]=[CH:23][CH2:19][CH2:20][CH2:21][CH2:8][CH2:7][CH2:10][CH2:5][C:2]([O:14][CH3:12])=[O:4] | 1 |
[OH:1][C:2]1[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].[H-].[Na+].[CH2:17](Br)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.[Cl-].[NH4+]>CN(C=O)C>[CH2:17]([O:1][C:2]1[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5])[C:18]1[CH:23]=[CH:22][CH:... | 2 |
OC1(CCNCC1)C1=CC=CC=C1.CC1=C(C(=NO1)C1=CC=CC=C1)C(=O)O>>CC1=C(C(=NO1)C1=CC=CC=C1)C(=O)N1CCC(CC1)(O)C1=CC=CC=C1 | 5 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[F:7][C:8]([F:35])([CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH3:34])[C:9](=[CH2:18])[CH2:10][CH:11]([CH3:17])[C:12](OCC)=[O:13].CC[O:38]CC>>[F:35][C:8]([F:7])([CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]... | 1 |
BrCC1CCC1.CN1CC[C@]23[C@@H]4C(=O)C=C[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O>C([O-])([O-])=O.[K+].[K+].CN(C(C)=O)C.[I-].[K+]>C1CC(C1)CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:12]=[CH:13][C:14]=1[Cl:15])[C:5]([NH:7][CH2:8][C:9]([OH:11])=O)=[O:6].[NH:16]1[CH2:20][CH2:19][CH:18]([OH:21])[CH2:17]1>>[Cl:1][C:2]1[CH:3]=[C:4]([CH:12]=[CH:13][C:14]=1[Cl:15])[C:5]([NH:7][CH2:8][C:9]([N:16]1[CH2:20][CH2:19][CH:18]([OH:21])[CH2:17]1)=[O:11])=[O:6] | 1 |
C(C)OC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)OCCCCCCCCCCCCBr>N(C)(C)C=O.C(C)OCC.C(C)(=O)O.O.O.O.O.O.[OH-].C[N+](C)(C)C>C(C)OC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)OCCCCCCCCCCCCOC(C)=O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:16]3[CH:15]=[C:14]([CH3:17])[C@:13]([CH2:19][CH2:20][C:21](NC4SC=NN=4)=[O:22])([CH3:18])[CH2:12][C:11]=3[CH:10]=[N:9]2)=[CH:4][CH:3]=1.[CH3:29][C:30]1[N:31]=[C:32]([NH2:36])[S:33][C:34]=1[CH3:35]>>[CH3:29][C:30]1[N:31]=[C:32]([NH:36][C:21](=[O:22])[CH2:20][CH2:19][C@:13]2([CH3:18]... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5](I)=[C:4]([C:9]([F:12])([F:11])[F:10])[CH:3]=1.[C:13]([O:17][CH3:18])(=[O:16])[CH:14]=[CH2:15].C(=O)([O-])[O-].[K+].[K+]>[Cl-].C([N+](CCCC)(CCCC)CCCC)CCC.CN(C=O)C.C(OCC)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5](/[CH:15]=[CH:14]/[C:13]([O:17][CH3:18])=[O:16])=[C:4]([... | 2 |
BrC=1C=C2C(=NC1C)N(C(N2)=O)CCC(=O)OC>C1CCCO1.[Na+].[BH4-]>BrC=1C=C2C(=NC1C)N(C=N2)CCO | 3 |
C1=CC(=CC=C1N)N.C1(\C(\C)=C/C(=O)O1)=O>C1CCCO1>NC1=CC=C(C=C1)NC(\C=C(/C(=O)O)\C)=O | 3 |
[CH2:1]([NH2:9])[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH3:10][O:11][C:12](=[O:17])[CH2:13][C:14](=O)[CH3:15].[CH3:18][O:19][C:20](=[O:23])[C:21]#[CH:22]>CO>[CH3:18][O:19][C:20](=[O:23])[CH:21]=[CH:22][C:13](=[C:14]([NH:9][CH2:1][CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1)[CH3:15])[C:12]([O:11][CH3:10])=[... | 1 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([S:10]([N:13]3[CH2:18][CH2:17][N:16]([C:19]([CH:21]4[CH2:26][CH2:25][N:24]([C:27]5[CH:28]=[CH:29][C:30](=[O:34])[N:31]([CH3:33])[N:32]=5)[CH2:23][CH2:22]4)=[O:20])[CH2:15][CH2:14]3)(=[O:12])=[O:11])[CH:8]=2)[CH:3]=[CH:2]1.[Cl:35]N1C(=O)CCC1=O>CN(C)C=O>[Cl:35][C:3]1[C:4]2[C:9](=[CH... | 2 |
C(C)(=O)N1[C@H](CCC2=CC(=CC=C12)C=1C=C(C(=O)O)C=CC1)C.BrC=1N=C(C=2N(C1)C=C(N2)CN)N2CCOCC2>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+].C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C(C)(=O)N1[C@H](CCC2=CC(=CC=C12)C=1C=C(C(=O)NCC=2N=C3N(C=C(N=C3N3CCOCC3)Br)C2)C=CC1)C | 3 |
[CH2:1]([O:19][CH2:20][CH:21]([CH2:24][O:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33]/[CH:34]=[CH:35]\[CH2:36]/[CH:37]=[CH:38]\[CH2:39][CH2:40][CH2:41][CH2:42][CH3:43])[CH2:22][OH:23])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\[CH2:14][CH2:15][CH2:16... | 2 |
C(C#C)Br.OC1=CC=C2CNC(C2=C1)=O>>C(C#C)OC1=CC=C2CNC(C2=C1)=O | 5 |
[OH-].[Ca+2:2].[OH-].[NH3:4].C(=O)=O.O.C(=O)=O.[C:12](=[O:15])([O-:14])[O-:13].[NH4+].[NH4+].[S:18]([O-:22])([O-:21])(=[O:20])=[O:19].[Ca+2]>>[C:12](=[O:13])([O-:15])[O-:14].[Ca+2:2].[S:18]([O-:22])([O-:21])(=[O:20])=[O:19].[NH4+:4].[NH4+:4] | 1 |
ClC1=CC(=NC(=C1Cl)C1=CC=C(C=C1)OC)C(=O)O>>ClC1=CC(=NC(=C1Cl)C1=CC=C(C=C1)OC)C(=O)Cl | 5 |
Cl[C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[CH:8]=[C:9]([C:11]3[N:12]([CH3:16])[CH:13]=[CH:14][N:15]=3)[S:10][C:3]=12.[CH3:17][NH:18][C:19]([C:21]1[C:22]2[CH:30]=[CH:29][C:28](O)=[CH:27][C:23]=2[O:24][C:25]=1[CH3:26])=[O:20].C([O-])([O-])=[O:33].[Cs+].[Cs+]>>[CH3:17][NH:18][C:19]([C:21]1[C:22]2[C:30]([O:33][C:2]3[CH:7]=[CH:6][N:... | 2 |
N1=C(C=CC=C1)C(=O)Cl.BrC1=CN=C2OCCNC2=C1>C1=CC=NC(=C1)C(=O)O[H].C1CCCO1.ClS(Cl)=O.CCN(CC)CC>BrC1=CC2=C(OCCN2C(=O)C2=NC=CC=C2)N=C1 | 3 |
BrC1=C(C=C(C=C1)OC(F)(F)F)F.C(C1=CC=CC=C1)N1C(=C(C(=C1C(F)(F)F)C)B1OC(C(O1)(C)C)(C)C)C(=O)N1CCOCC1>>C(C1=CC=CC=C1)N1C(=C(C(=C1C(F)(F)F)C)C1=C(C=C(C=C1)OC(F)(F)F)F)C(=O)N1CCOCC1 | 5 |
[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][CH:11]1[CH2:16][CH2:15][CH2:14][N:13]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:12]1)([O-])=O>CO>[NH2:1][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][CH:11]1[CH2:16][CH2:15][CH2:14][N:13]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[C... | 2 |
C(CCC)NC(=O)OC=1C=C(NC(CC(C)(OC)OC)=O)C=CC1>C1(=CC=CC=C1)C>C(CCC)NC(=O)OC=1C=C(NC(\C=C(\C)/OC)=O)C=CC1 | 3 |
C(C1=CC=CC=C1)OC1=C(C=C2C(=CC=NC2=C1)OC=1C(=NC2=CC=CC=C2C1)C)OC>>COC=1C=C2C(=CC=NC2=CC1O)OC=1C(=NC2=CC=CC=C2C1)C | 5 |
BrCC1CC1.C(C)OC(=O)C=1OC2=C(C1C)C(=CC=C2)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC(=O)C=1OC2=C(C1C)C(=CC=C2)OCC2CC2 | 3 |
C(C)(C)(C)OC(=O)NC1CCC(CC1)(C(=O)O)C>C1CCCO1.C(O)([O-])=O.[Na+].B>OCC1(CCC(CC1)NC(OC(C)(C)C)=O)C | 3 |
CC1(OB(OC1(C)C)C=1CCOCC1)C.BrC1=C(C(=C(C=C1)OC)[N+](=O)[O-])[N+](=O)[O-]>C1(=CC=CC=C1)C.CCO[H].C([O-])([O-])=O.[K+].[K+].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>COC1=C(C(=C(C=C1)C=1CCOCC1)[N+](=O)[O-])[N+](=O)[O-] | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]2[CH:13]=[CH:12][C:11](=[O:14])[N:10]([CH2:15][CH2:16][O:17][C:18]3[C:27]4[C:22](=[CH:23][C:24]([O:28][CH3:29])=[CH:25][CH:26]=4)[N:21]=[CH:20][CH:19]=3)[N:9]=2)[CH:5]=[CH:4][C:3]=1[C@H:30]([NH:35][S@@](C(C)(C)C)=O)[C:31]([F:34])([F:33])[F:32].Cl>CO>[NH2:35][C@@H:30]([C:3]1[CH:4]=[CH:5][C:... | 1 |
[Cl:1]N1C(=O)CCC1=O.[N:9]1[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH:12]=[CH:11][C:10]=1[CH2:19][O:20][C:21]1[CH:28]=[CH:27][C:24]([CH2:25]O)=[CH:23][CH:22]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>ClCCl>[N:9]1[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH:12]=[CH:11][C:10]=1[CH2:19][O:20][C:21]1[CH:28]=[CH... | 1 |
C(CC(=O)OCC)(=O)OCC.CC1=C(C(=O)Cl)C=CC=C1[N+](=O)[O-]>>CC1=C(C(=O)C(C(=O)OCC)C(=O)OCC)C=CC=C1[N+](=O)[O-] | 5 |
[N+:1]([C:4]1[CH:15]=[CH:14][C:7]2[O:8][CH:9]([CH2:12][OH:13])[CH2:10][O:11][C:6]=2[CH:5]=1)([O-:3])=[O:2].[H-].[Na+].Cl[CH2:19][CH:20]1[CH2:22][CH2:21]1>CCCC[N+](CCCC)(CCCC)CCCC.[Br-].CN(C=O)C>[CH:20]1([CH2:19][O:13][CH2:12][CH:9]2[O:8][C:7]3[CH:14]=[CH:15][C:4]([N+:1]([O-:3])=[O:2])=[CH:5][C:6]=3[O:11][CH2:10]2)[CH2:... | 1 |
C(C1=CC=CC=C1)Br.COC1=CC=C(CN2CCC3=NNC=4N=C(N=C2C43)SC)C=C1>N(C)(C)C=O.[I-].[Na+].C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)N1N=C2CCN(C3=NC(=NC1=C23)SC)CC2=CC=C(C=C2)OC | 3 |
C([Li])CCC.[I:6]I.S([O-])([O-])(=O)=S.[Na+].[Na+].[F:15][C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([F:22])[C:17]=1[F:23]>C1COCC1>[I:6][C:19]1[CH:20]=[CH:21][C:16]([F:15])=[C:17]([F:23])[C:18]=1[F:22] | 1 |
C(C1=CC=CC=C1)OC1=CC=CC(=N1)C1=CCC(CC1)CC(=O)OCC>CC#N.O.C(C)(=O)OCC.[OH-].[Li+]>C(C1=CC=CC=C1)OC1=CC=CC(=N1)C1=CCC(CC1)CC(=O)O | 3 |
C([N:3](CC)CC)C.C1(C(N)(C)C)C=CC=CC=1.[CH2:18]([NH:20][C:21](=[O:47])[NH:22][C:23]1[N:28]=[CH:27][C:26]([C:29]2[CH:30]=[N:31][CH:32]=[C:33]([C:35]([OH:37])=O)[CH:34]=2)=[C:25]([C:38]2[S:39][CH:40]=[C:41]([C:43]([F:46])([F:45])[F:44])[N:42]=2)[CH:24]=1)[CH3:19].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>CN(C... | 2 |
C(#N)C=1C(=NC=2CCCCC2C1C1=CC=CC=C1)SC(C(=O)OC)C1=CC=CC=C1>>C(#N)C=1C(=NC=2CCCCC2C1C1=CC=CC=C1)SC(C(=O)O)C1=CC=CC=C1 | 5 |
[CH:1]([C:3]1C=C[CH:6]=[C:5]([C:9]([F:12])([F:11])[F:10])[CH:4]=1)=C.[OH2:13].[C:14]([OH:18])(C)([CH3:16])[CH3:15]>>[F:10][C:9]([F:12])([F:11])[C:5]1[CH:6]=[C:15]([C@H:14]([OH:18])[CH2:16][OH:13])[CH:1]=[CH:3][CH:4]=1 | 2 |
C(C)OC(C(C)(C)OC1=CC=C(C=C1)OCCC=1N=C(SC1C)C1=CC=C(C=C1)C1=CC=CC=C1)=O>>C1(=CC=C(C=C1)C=1SC(=C(N1)CCOC1=CC=C(OC(C(=O)O)(C)C)C=C1)C)C1=CC=CC=C1 | 5 |
C1COCCN1.BrC1=CC=C(C(=N1)N)CCl>CC#N.ClCCl.CCN(CC)CC>BrC1=CC=C(C(=N1)N)CN1CCOCC1 | 3 |
FC1=CC=CC=C1.ClCCC(=O)Cl>>ClCCC(=O)C1=CC=C(C=C1)F | 5 |
[CH3:1][C:2]1[CH:12]=[CH:11][C:10]([N+:13]([O-])=O)=[CH:9][C:3]=1[C:4]([O:6][CH2:7][CH3:8])=[O:5]>C(O)C.[Pd]>[NH2:13][C:10]1[CH:11]=[CH:12][C:2]([CH3:1])=[C:3]([CH:9]=1)[C:4]([O:6][CH2:7][CH3:8])=[O:5] | 1 |
C(C1=CC=CC=C1)N1N=C(C(=C1)CO)OCC1=CC(=C(C=C1)OCC=1N=C(OC1C)C1=CC=CC=C1)OC>C1CCCO1.[O-2].[O-2].[Mn+4]>C(C1=CC=CC=C1)N1N=C(C(=C1)C=O)OCC1=CC(=C(C=C1)OCC=1N=C(OC1C)C1=CC=CC=C1)OC | 3 |
NC1=NC=C(C=N1)Br.BrC1=C(C=C(C=C1)B(O)O)F>>BrC1=C(C=C(C=C1)C=1C=NC(=NC1)N)F | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C:18]3=[N:19][CH:20]=[N:21][C:22](Cl)=[C:17]3[CH:16]=[N:15]2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[OH:24][C:25]1[C:26]([CH3:31])=[N:27][CH:28]=[CH:29][CH:30]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C:... | 1 |
Br[C:2]1[S:6][C:5]([CH:7]=O)=[CH:4][CH:3]=1.O[CH:10]1[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]1.OC1CCN(C2SC(C=O)=CC=2)CC1.[CH3:30][O:31][C:32]1[CH:33]=[C:34]([CH:38]=[CH:39][C:40]=1[O:41][CH3:42])[CH2:35][C:36]#[N:37].COC1C=C(/C(=C/C2SC(N3CCC(O)CC3)=CC=2)/C#N)C=CC=1OC.BrCC(Br)=O.C(/C(/C1C=CC(OC)=C(OC)C=1)=C\C1SC([N:83]2[... | 2 |
C(CC)C=1NC2=CC=CC=C2C1>Cl.C(C)(=O)O.C(#N)[BH3-].[Na+]>C(CC)C1NC2=CC=CC=C2C1 | 3 |
NC=1C2=C(N=CN1)N(C=C2Br)[C@H]2C[C@@H]([C@H](O2)C=O)O[Si](C)(C)C(C)(C)C>C=O.[Na+].[BH4-].[OH-].[Na+].O1CCOCC1>NC=1C2=C(N=CN1)N(C=C2Br)[C@H]2C[C@@H](C(C2)(CO)CO)O[Si](C)(C)C(C)(C)C | 3 |
N[C@H](CC(=O)O)C>ClS(Cl)=O.CCO[H]>N[C@H](CC(=O)OCC)C | 3 |
C(C)(C)(C)OC(=O)NC=1C=CC(=NC1)C=1N=NN(C1NC(O[C@H](C)C=1C(=NC=C(C1)Cl)F)=O)C>Cl.O1CCOCC1>Cl.NC=1C=CC(=NC1)C=1N=NN(C1NC(O[C@H](C)C=1C(=NC=C(C1)Cl)F)=O)C | 3 |
[H-].[Na+].C(O[C:11]([NH:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=O)C1C=CC=CC=1.BrC[CH2:22][CH2:23][CH2:24][CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27]>CN(C)C=O>[CH2:29]([O:28][C:26]([CH2:25][CH2:24][CH2:23][CH2:22][CH2:11][NH:13][C:14]1[CH:15]=[CH:16][CH:17]=[CH:18][CH:19]=1)=[O:27])[CH3:30] | 1 |
C(CCC)(=O)Cl.CC=1N2C(SC1)=NC(=C2)CO>C(Cl)(Cl)(Cl)[H].c1ccncc1>Cl.CC=1N2C(SC1)=NC(=C2)COC(CCC)=O | 3 |
[CH3:1][Si:2]([CH3:26])([C:22]([CH3:25])([CH3:24])[CH3:23])[O:3][CH2:4][C:5]1[CH:6]=[CH:7][C:8]([NH:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=2)=[C:9]([OH:11])[CH:10]=1.Cl[CH2:28][C:29](Cl)=[O:30].S(=O)(=O)(O)[O-].[Na+]>ClCCl.C(N(CC)CC)C.CN(C1C=CC=CN=1)C>[CH3:26][Si:2]([CH3:1])([C:22]([CH3:... | 1 |
[Br:1]N1C(=O)CCC1=O.[CH3:9][S:10][C:11]1[N:12]=[CH:13][C:14]2[CH:19]=[C:18]([C:20]3[CH:25]=[CH:24][C:23]([C:26]4([NH:30][C:31](=[O:37])[O:32][C:33]([CH3:36])([CH3:35])[CH3:34])[CH2:29][CH2:28][CH2:27]4)=[CH:22][CH:21]=3)[O:17][C:15]=2[N:16]=1>CC#N>[Br:1][C:19]1[C:14]2[CH:13]=[N:12][C:11]([S:10][CH3:9])=[N:16][C:15]=2[O... | 2 |
C(OC([N:6]1[CH2:11][CH2:10][CH:9]([N:12]2[C:16]3=[N:17][C:18]([N:21]([CH3:23])[CH3:22])=[CH:19][CH:20]=[C:15]3[N:14]([CH3:24])[C:13]2=[O:25])[CH2:8][CH2:7]1)=O)C>O>[CH3:22][N:21]([CH3:23])[C:18]1[N:17]=[C:16]2[N:12]([CH:9]3[CH2:10][CH2:11][NH:6][CH2:7][CH2:8]3)[C:13](=[O:25])[N:14]([CH3:24])[C:15]2=[CH:20][CH:19]=1 | 2 |
C(#N)C=1C=CC(=NC1)N1CC(N(CC1)C(C1=CC(=CC=C1)C1=NOC(=N1)C(F)(F)F)=O)C(=O)OC>>C(#N)C=1C=CC(=NC1)N1CC(N(CC1)C(C1=CC(=CC=C1)C1=NOC(=N1)C(F)(F)F)=O)C(=O)O | 5 |
CI.C(C)(C)(C)OC(=O)N1CCC2(CCNC2=O)CC1>C1CCCO1.[H-].[Na+]>CN1C(C2(CC1)CCN(CC2)C(=O)OC(C)(C)C)=O | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([C:8]2[CH:9]=[N:10][CH:11]=[CH:12][CH:13]=2)[C:5]([C:14]2[CH:15]=[CH:16][C:17](=[O:20])[NH:18][N:19]=2)=[CH:4][N:3]=1.[CH:21](I)([CH3:23])[CH3:22]>>[NH2:1][C:2]1[N:7]=[C:6]([C:8]2[CH:9]=[N:10][CH:11]=[CH:12][CH:13]=2)[C:5]([C:14]2[CH:15]=[CH:16][C:17](=[O:20])[N:18]([CH:21]([CH3:23])[CH3:22])[N... | 2 |
ClC(=O)OC1=CC=CC=C1.NC1=NC=CC(=C1)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl>C1CCCO1.CCN(CC)CC>ClC1=C(OC2=CC(=NC=C2)NC(=O)OC2=CC=CC=C2)C=CC(=C1)[N+](=O)[O-] | 3 |
C([O-])(=O)C.[NH4+:5].[C:6]1([CH2:12][O:13][C:14](=[O:24])[CH2:15][C:16]2[CH2:21][CH2:20][CH2:19][C:18](=O)[C:17]=2O)[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.[CH:25](=O)[CH:26]([CH3:28])[CH3:27].[Cl:30][C:31]1[CH:36]=[CH:35][C:34]([C@@H:37]([NH2:39])[CH3:38])=[CH:33][CH:32]=1>C(Cl)(Cl)Cl.C(O)(=O)C>[Cl:30][C:31]1[CH:36]=[CH... | 1 |
COC1=CC=C(CNCC2=CC=C(C=C2)OC)C=C1.C(C)(C)(C)N1N=C(C=C1)S(=O)(=O)Cl>O.C1CCCO1.CCN(CC)CC>C(C)(C)(C)N1N=C(C=C1)S(=O)(=O)N(CC1=CC=C(C=C1)OC)CC1=CC=C(C=C1)OC | 3 |
CC(C(=O)OCC)C(=O)OCC.BrCCCN1C(C=2C(C1=O)=CC=CC2)=O>C1CCCO1.[H-].[Na+]>O=C1N(C(C2=CC=CC=C12)=O)CCCC(C(=O)OCC)(C(=O)OCC)C | 3 |
[OH:1][C:2]1[CH:7]=[C:6]([OH:8])[N:5]=[C:4]([CH:9]([CH3:11])[CH3:10])[N:3]=1.[N+:12]([O-])([OH:14])=[O:13]>>[OH:8][C:6]1[C:7]([N+:12]([O-:14])=[O:13])=[C:2]([OH:1])[N:3]=[C:4]([CH:9]([CH3:11])[CH3:10])[N:5]=1 | 1 |
OCC1=CC=C(C=C1)[C@@H](C)[C@]1(C(N(C(C1)=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O)C>O.ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)OCC1=CC=C(C=C1)[C@@H](C)[C@]1(C(N(C(C1)=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O)C | 3 |
C[Si](C)(C)C=[N+]=[N-].FC(C=1C=C(COC(=O)N2CC=3N(CCC2)N=C(C3)C(=O)O)C=C(C1)C(F)(F)F)(F)F>>[N+](=[N-])=CC(=O)C1=NN2C(CN(CCC2)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1 | 5 |
N1CC(CC1)C=1C=NC=CC1.ClC1=CC=C(C=C1)C1=C(C=NO1)C(=O)O>>ClC1=CC=C(C=C1)C1=C(C=NO1)C(=O)N1CC(CC1)C=1C=NC=CC1 | 5 |
Cl.NN.CN1C(=CC=CC1=O)C(=O)O.ClC1=CC=[C]C=C1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC1=CC=C(C=C1)NNC(=O)C=1N(C(C=CC1)=O)C | 3 |
ClC1=C(C(=O)N)C(=CC(=C1)SC)NC=1C=C(C=CC1)C>C1CCCO1.[OH-].[Li+]>OC1=C(C(=O)N)C(=CC(=C1)SC)NC=1C=C(C=CC1)C | 3 |
C(C)(=O)NC1(C([C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC)CC=C)C(NC(C)(C)C)=O>Cl.O1CCOCC1>C(C)(=O)NC1(C([C@H](NC1)C(=O)OC)CC=C)C(NC(C)(C)C)=O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]2[CH:18]=[C:17]3[C:12]([C:13]([OH:25])=[C:14]([C:20](OCC)=[O:21])[C:15](=[O:19])[NH:16]3)=[N:11][CH:10]=2)=[CH:4][CH:3]=1.[CH2:26]1[N:31]([CH2:32][CH2:33][NH2:34])[CH2:30][CH2:29][O:28][CH2:27]1>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]2[CH:18]=[C:17]3[C:12]([C:13]([OH:25])=[... | 1 |
C(C1=CC=CC=C1)NC(NCC1(CC1)C(=O)OCC)=O>O.C1CCCO1.CO[H].O[Li].O>C(C1=CC=CC=C1)NC(NCC1(CC1)C(=O)O)=O | 3 |
N(=[N+]=[N-])C[C@@H](CC1=CC=CC=C1)N>CCO[H].[HH].[Pd]C>NC[C@@H](CC1=CC=CC=C1)N | 3 |
ClC=1C=C(C=CC1)C=1N=C(SC1C(=O)N)NC1=C(C=C(C(=C1)OCCOC1OCCCC1)OC)[N+](=O)[O-]>>ClC=1C=C(C=CC1)C=1N=C(SC1C(=O)N)N1C=NC2=C1C=C(C(=C2)OC)OCCO | 5 |
[S:1]([N:11]1[C:15]2=[N:16][CH:17]=[C:18]([CH:20](O)[CH3:21])[N:19]=[C:14]2[CH:13]=[CH:12]1)([C:4]1[CH:10]=[CH:9][C:7]([CH3:8])=[CH:6][CH:5]=1)(=[O:3])=[O:2].O=S(Cl)Cl.[N-:27]=[N+:28]=[N-:29].[Na+].O>C(Cl)Cl.CCOC(C)=O.C([O-])(O)=O.[Na+]>[N:27]([CH:20]([C:18]1[N:19]=[C:14]2[CH:13]=[CH:12][N:11]([S:1]([C:4]3[CH:10]=[CH:9... | 1 |
ClC=1C=C(C#N)C=CC1N=C=S.C(#N)C(C)(C)NC1=CC(=C(C(=O)NC)C=C1)F>>CC1(N(C(N(C1=O)C=1C=C(C(C#N)=CC1)C#N)=S)C1=CC=C(C=C1)C)C | 5 |
[CH3:1][C:2]1[N:3]=[C:4]2[N:8]([C:9]=1[C:10]([OH:12])=O)[CH:7]=[CH:6][S:5]2.[C:13]([O:17][C:18]([N:20]1[C@H:27]([CH2:28][NH2:29])[CH2:26][C@H:25]2[C@@H:21]1[CH2:22][CH2:23][CH2:24]2)=[O:19])([CH3:16])([CH3:15])[CH3:14]>>[C:13]([O:17][C:18]([N:20]1[C@H:27]([CH2:28][NH:29][C:10]([C:9]2[N:8]3[C:4]([S:5][CH:6]=[CH:7]3)=[N:... | 1 |
OC=1C=C(C=CC1OC)CC(=O)OCC.BrC=1C=CC(=C(C=O)C1)F>C([O-])([O-])=O.[K+].[K+].O1CCOCC1>C(C)OC(CC1=CC(=C(C=C1)OC)OC1=C(C=C(C=C1)Br)C=O)=O | 3 |
[H-].[Na+].[CH:3]1([N:6]2[CH:10]=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([S:17]([CH3:20])(=[O:19])=[O:18])=[CH:13][CH:12]=3)[NH:8][C:7]2=[O:21])[CH2:5][CH2:4]1.[CH2:22]([O:24][P:25]([C:30]([C:33]1[CH:38]=[CH:37][C:36]([CH2:39]Br)=[CH:35][C:34]=1[Br:41])([F:32])[F:31])(=[O:29])[O:26][CH2:27][CH3:28])[CH3:23]>CN(C)C=O>[CH2:27... | 2 |
ClC1=C(C=CC(=C1)Cl)C(C#N)=CO>C(C)(=O)OCC.CC(=O)C.[OH-].[K+]>ClC1=C(C=CC(=C1)Cl)C=1C(NC(=CC1)C)=O | 3 |
[Cl:1][C:2]1[N:7]=[C:6]([CH:8]([C:13]2[C:18]([Cl:19])=[CH:17][CH:16]=[CH:15][C:14]=2[Cl:20])[C:9](=[O:12])[C:10]#[CH:11])[CH:5]=[CH:4][CH:3]=1>N1C=CC=CC=1>[Cl:1][C:2]1[N:7]2[C:6]([CH:5]=[CH:4][CH:3]=1)=[C:8]([C:13]1[C:14]([Cl:20])=[CH:15][CH:16]=[CH:17][C:18]=1[Cl:19])[C:9](=[O:12])[CH:10]=[CH:11]2 | 1 |
[N:1]1([C:7]2[CH:12]=[C:11]([NH2:13])[CH:10]=[CH:9][N:8]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.C([O-])(=O)C.[Na+].[I:19]Cl.O>C(O)(=O)C>[I:19][C:10]1[C:11]([NH2:13])=[CH:12][C:7]([N:1]2[CH2:2][CH2:3][O:4][CH2:5][CH2:6]2)=[N:8][CH:9]=1 | 1 |
C(C)(C)I.COC1=CC=C(C=2C=CNC12)C(=O)OC>N(C)(C)C=O.[H-].[Na+]>CC(C)N1C=CC=2C(=CC=C(C12)OC)C(=O)OC | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:16]([C:17]([O:19]C)=[O:18])=[C:11]3[CH:12]=[CH:13][CH:14]=[CH:15][N:10]3[N:9]=2)=[CH:4][CH:3]=1>[OH-].[Na+].CO>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:16]([C:17]([OH:19])=[O:18])=[C:11]3[CH:12]=[CH:13][CH:14]=[CH:15][N:10]3[N:9]=2)=[CH:4][CH:3]=1 | 1 |
[N+](=[N-])=CC(=O)OCC.C1(=CC=C(C=C1)S(=O)(=O)N1C=CC=2C1=NC=C(C2)C=C)C>>C(C)OC(=O)C1C(C1)C=1C=C2C(=NC1)N(C=C2)S(=O)(=O)C2=CC=C(C=C2)C | 5 |
OC1=C(C(=O)OC)C=C(C=C1)S(=O)(=O)C.FC(S(=O)(=O)OCC(C(F)(F)F)(F)F)(F)F>>COC(C1=C(C=CC(=C1)S(=O)(=O)C)OCC(C(F)(F)F)(F)F)=O | 5 |
[N:1]1([CH2:7][C:8]2[CH:9]=[C:10]([CH2:14][CH:15]3CO3)[CH:11]=[CH:12][CH:13]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[C-]#[N:19].[Na+].[Cl-].[NH4+].[CH2:23]([OH:25])[CH3:24]>>[OH:25][CH:23]([CH:14]([C:10]1[CH:11]=[CH:12][CH:13]=[C:8]([CH2:7][N:1]2[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]2)[CH:9]=1)[CH3:15])[C:24]#[N:19] | 1 |
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