smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Cl.[CH2:2]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([CH2:10][CH3:11])[C:5]=1[NH:12][C:13]([C:15]1[C:19]2[CH2:20][CH2:21][C:22]3[CH:23]=[N:24][C:25]([NH:28][CH:29]4[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]4)=[N:26][C:27]=3[C:18]=2[N:17]([CH3:35])[N:16]=1)=[O:14])[CH3:3].CCN(C(C)C)C(C)C.[CH3:45][S:46](Cl)(=[O:48])=[O:47]>ClCCl>[CH2... | 1 |
CC=1C=CC(=C(C(=O)O)C1)CC1=CC=C(C=C1)C>S(O)(O)(=O)=O.ClCCl>CC1=CC=2C(C3=CC(=CC=C3CC2C=C1)C)=O | 3 |
C(O[C@H]1C[C@H](CC1)C1=NN(C(=C1)NC(CC=1OC(=CN1)C)=O)C(C)(C)C)(OC1=CC=C(C=C1)[N+](=O)[O-])=O>ClCCl.C(=O)O>C(O[C@H]1C[C@H](CC1)C1=CC(=NN1)NC(CC=1OC(=CN1)C)=O)(OC1=CC=C(C=C1)[N+](=O)[O-])=O | 3 |
BrCC(=O)OCC.Cl.ClC1=C(COC2=CC=C(C=C2)C2CNCCO2)C(=CC=C1)Cl>>C(C)OC(CN1CC(OCC1)C1=CC=C(C=C1)OCC1=C(C=CC=C1Cl)Cl)=O | 5 |
BrC(C(=O)OCC)(C)C.ClC=1C=CC(=NC1)O>>CC(C(=O)OCC)(C)OC1=NC=C(C=C1)Cl | 5 |
C(C)(C)(C)S(=O)N.ClC1=CC(=C(C(=O)C2C3CN(C(C2)C3)C(=O)OC(C)(C)C)C=C1Cl)OCC=C>>ClC1=CC(=C(C=C1Cl)C(C1C2CN(C(C1)C2)C(=O)OC(C)(C)C)=NS(=O)C(C)(C)C)OCC=C | 5 |
ClC1=C(C=CC=C1)CCO>N(C)(C)C=O.[H-].[Na+]>ClC1=C(C=CC=C1)CCOCC(=O)O | 3 |
NCC1=C(C(=CC(=C1)C(C)(C)C)I)O>N(C)(C)C=O.O.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>FC(C(=O)NCC1=C(C(=CC(=C1)C(C)(C)C)I)O)(F)F | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]#[N:9])[N:5]=[C:4]([C:10]([OH:12])=O)[CH:3]=1.C(OC([N:20]1[CH2:25][CH2:24][O:23][C@@H:22]([C:26]2[CH:31]=[CH:30][C:29]([NH2:32])=[C:28]([F:33])[CH:27]=2)[CH2:21]1)=O)(C)(C)C>>[ClH:1].[Cl:1][C:2]1[CH:7]=[C:6]([C:8]#[N:9])[N:5]=[C:4]([C:10]([NH:32][C:29]2[CH:30]=[CH:31][C:26]([C@@H:22]3[O:23... | 1 |
ClC1=C(C=2N(C=C1)C=NC2CNC(=O)C=2N=NN(C2)CC=2N=C1N(C=C(C=C1CCl)C1CC1)C2)F>N.CC(C)O>NCC=1C=C(C=CC1)N1N=C(N=C1C(=O)NC1=C(C=CC(=C1)C(CCC1CC1)O)F)C(F)(F)F | 3 |
O1CCC(CC1)C(=O)O>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCC(CC1)CO | 3 |
[Br:1][C:2]1[C:3]([N:22]2[CH2:27][CH2:26][CH2:25][C@@H:24]([NH:28]C(=O)OC(C)(C)C)[CH2:23]2)=[C:4]2[C:10]([NH:11][C:12](=[O:21])[C:13]3[CH:18]=[C:17]([CH3:19])[CH:16]=[CH:15][C:14]=3[F:20])=[CH:9][NH:8][C:5]2=[N:6][CH:7]=1.C(O)(C(F)(F)F)=O.[ClH:43]>C(Cl)Cl>[ClH:43].[NH2:28][C@@H:24]1[CH2:25][CH2:26][CH2:27][N:22]([C:3]2... | 1 |
CN(C(C1=CC(C(=O)NC2=C(C=C(C=C2)N2CCCCC2)C2=NC=CC(=C2)C(NCC2=CC(=CC=C2)C(F)(F)F)=O)=CC=C1)=O)CCN1CCNCC1>ClCCl.CCN(CC)CC.ClC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]>COCCNC(=O)N1CCN(CC1)CCN(C(C1=CC(C(=O)NC2=C(C=C(C=C2)N2CCCCC2)C2=NC=CC(=C2)C(NCC2=CC(=CC=C2)C(F)(F)F)=O)=CC=C1)=O)C | 3 |
[CH2:1]1[C@@H:6]([CH2:7][NH2:8])[O:5][C@H:4]([O:9][C@H:10]2[C@H:15]([OH:16])[C@@H:14]([O:17][C@H:18]3[O:23][C@H:22]([CH2:24][OH:25])[C@@H:21]([OH:26])[C@H:20]([NH2:27])[C@H:19]3[OH:28])[C@H:13]([NH:29][C:30]([C@@H:32]([OH:36])[CH2:33][CH2:34][NH2:35])=[O:31])[CH2:12][C@@H:11]2[NH2:37])[C@H:3]([NH2:38])[CH2:2]1.[ClH:39]... | 2 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)P1(SP(S1)(C1=CC=C(C=C1)OC1=CC=CC=C1)=S)=S.C(C)(C)(C)OC(NC12CCC(CC1)(CC2)C(NCC=2N=C1C(=NC2)N(C=C1)S(=O)(=O)C1=CC=C(C)C=C1)=O)=O>>S(=O)(=O)(C1=CC=C(C)C=C1)N1C=CC2=C1N=CC=1N2C(=NC1)C12CCC(CC1)(CC2)NC(OC(C)(C)C)=O | 5 |
ClC=1C=C2C=3CCCC(C3NC2=CC1)=O>>ClC=1C(=C2C=3CCCC(C3NC2=CC1)=O)[N+](=O)[O-] | 5 |
COC=1C=C(C=CC1OC)C1=NN(C([C@@H]2CCCC[C@H]12)=O)C1CCN(CC1)C([C@@H](CC1=CC=C(C=C1)OC)NC(OC(C)(C)C)=O)=O>>Cl.N[C@@H](C(=O)N1CCC(CC1)N1C([C@@H]2CCCC[C@@H]2C(=N1)C1=CC(=C(C=C1)OC)OC)=O)CC1=CC=C(C=C1)OC | 5 |
C1COCCN1.C(C1=CC=CC=C1)(=O)N=C=S>>NC(=S)N.C(C1=CC=CC=C1)(=O)N1CCOCC1 | 5 |
[Cl:1][C:2]1[CH:3]=[N+:4]([O-:27])[CH:5]=[C:6]([Cl:26])[C:7]=1[CH2:8][C@@H:9]([C:11]1[CH:16]=[CH:15][C:14]([O:17][CH:18]([F:20])[F:19])=[C:13]([O:21][CH2:22][CH:23]2[CH2:25][CH2:24]2)[CH:12]=1)[OH:10].[Br:28][CH2:29][C:30](Cl)=[O:31]>C(Cl)Cl.CN(C1C=CN=CC=1)C>[Br:28][CH2:29][C:30]([O:10][C@H:9]([C:11]1[CH:16]=[CH:15][C:... | 1 |
COC1=CC=C(C=C1)C1=CC=C(C=C1)CC(=O)OC>>OC1=CC=C(C=C1)C1=CC=C(C=C1)CC(=O)O | 5 |
[NH2:1][C:2]1[N:7]=[C:6]([C:8]([O:10][CH3:11])=[O:9])[C:5]([O:12][C:13]2[N:18]=[C:17]([O:19][CH3:20])[CH:16]=[C:15]([O:21][CH3:22])[N:14]=2)=[CH:4][CH:3]=1.[C:23]1([N:29]=[C:30]=[O:31])[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1.N12CCN(CC1)CC2>CCC(C)=O>[CH3:22][O:21][C:15]1[CH:16]=[C:17]([O:19][CH3:20])[N:18]=[C:13]([O:12]... | 1 |
[Si:1]([O:8][CH2:9][C:10]1[S:14][C:13]([C:15]#[N:16])=[C:12]([CH2:17][CH3:18])[CH:11]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[NH2:19][OH:20]>>[Si:1]([O:8][CH2:9][C:10]1[S:14][C:13]([C:15](=[N:19][OH:20])[NH2:16])=[C:12]([CH2:17][CH3:18])[CH:11]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:2])[CH3:3] | 1 |
N=1C=NN2C1C=C(C=C2)OC2=C(C(=C(N)C=C2)F)C.ClC1=NC=NC2=CC(=C(C=C12)[N+](=O)[O-])OCCN(C)C>CC(C)O>N=1C=NN2C1C=C(C=C2)OC2=C(C(=C(C=C2)NC2=NC=NC1=CC(=C(C=C21)[N+](=O)[O-])OCCN(C)C)F)C | 3 |
[NH2:1][C:2]1[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=1.[CH3:13][S:14][C:15]1[N:20]=[C:19]([C:21]2[S:25][C:24]([S:26](Cl)(=[O:28])=[O:27])=[CH:23][CH:22]=2)[CH:18]=[CH:17][N:16]=1>>[CH3:13][S:14][C:15]1[N:20]=[C:19]([C:21]2[S:25][C:24]([S:26]([NH:1][C:2]3[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][C... | 1 |
N1C=CN=C1.[OH:6][CH:7]1[CH2:13][CH2:12][C:11](=[O:14])[CH:10]([CH3:15])[CH2:9][CH2:8]1.[Si:16](Cl)([C:19]([CH3:22])([CH3:21])[CH3:20])([CH3:18])[CH3:17]>CN(C)C=O.CCOCC>[Si:16]([O:6][CH:7]1[CH2:13][CH2:12][C:11](=[O:14])[CH:10]([CH3:15])[CH2:9][CH2:8]1)([C:19]([CH3:22])([CH3:21])[CH3:20])([CH3:18])[CH3:17] | 1 |
C(=O)(OC(C)(C)C)N[C@H](C(C)C)C(=O)O.N1CCCC=C1>>C(=O)(OC(C)(C)C)N[C@H](C(C)C)C(=O)N1CC=CCC1 | 5 |
C(=O)(OC(C)(C)C)N1CCNCC1.BrCCOC1=CC(=C(N)C=C1)[N+](=O)[O-]>C1CCCO1>NC1=C(C=C(OCCN2CCN(CC2)C(=O)OC(C)(C)C)C=C1)[N+](=O)[O-] | 3 |
[Br:1][C:2]1[C:3]([CH3:14])=[N:4][NH:5][C:6]=1[C:7]1[CH:12]=[CH:11][C:10]([F:13])=[CH:9][CH:8]=1.[F:15][C:16]([F:21])([F:20])[CH2:17][CH2:18]O.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(/C(OCC)=O)=N\C(OCC)=O>O1CCCC1>[Br:1][C:2]1[C:3]([CH3:14])=[N:4][N:5]([CH2:18][CH2:17][C:16]([F:21])([F:20])[F:15])[C:6]=1[C:7]1[CH:12]=[... | 2 |
[OH-].[Li+].C[O:4][C:5]([C:7]1[NH:8][C:9](=[O:25])[N:10]([CH:12]2[CH2:17][CH2:16][N:15]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:14][CH2:13]2)[CH:11]=1)=[O:6]>CO>[C:21]([O:20][C:18]([N:15]1[CH2:16][CH2:17][CH:12]([N:10]2[CH:11]=[C:7]([C:5]([OH:6])=[O:4])[NH:8][C:9]2=[O:25])[CH2:13][CH2:14]1)=[O:19])... | 1 |
[F:1][C:2]([F:29])([F:28])[C:3]1[CH:4]=[C:5]([C@H:13]2[C@H:22]([C:23]([OH:25])=O)[C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[C:15](=[O:26])[N:14]2[CH3:27])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[NH2:54][C:55]1[N:56]=[N:57][C:58]([CH3:62])=[C:59]([CH3... | 2 |
F[C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][C:3]=1[C:10]([F:13])([F:12])[F:11].[F:14][C:15]1[CH:16]=[C:17]([OH:22])[CH:18]=[CH:19][C:20]=1[F:21]>>[F:14][C:15]1[CH:16]=[C:17]([CH:18]=[CH:19][C:20]=1[F:21])[O:22][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][C:3]=1[C:10]([F:13])([F:12])[F:11] | 1 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([CH:10]=[O:11])=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.CS(C)=O.[H-].[Na+].[CH3:18][Si:19]([CH3:26])([CH3:25])[CH2:20][CH2:21][O:22][CH2:23]Cl>CN(C=O)C.O>[CH3:18][Si:19]([CH3:26])([CH3:25])[CH2:20][CH2:21][O:22][CH2:23][N:1]1[C:9]2[C:4](=[CH:5][C:6]([CH:10]=[O:11])=[CH:7][CH:8]=2)[CH:3]=[CH:2]1 | 2 |
C1(C([N:6]2[C:15]3[C:14]4[CH:16]=[CH:17][C:18]([N:20]5[CH2:24][C@H:23]([CH2:25][NH:26][C:27]([CH:29]6[CH2:31][CH2:30]6)=[O:28])[O:22][C:21]5=[O:32])=[CH:19][C:13]=4[CH2:12][CH2:11][CH2:10][C:9]=3[CH:8]=[N:7]2)=O)CC1.C(N)C1C=CC=CC=1>>[O:32]=[C:21]1[N:20]([C:18]2[CH:17]=[CH:16][C:14]3[C:15]4[NH:6][N:7]=[CH:8][C:9]=4[CH2:... | 2 |
[Si](C)(C)(C(C)(C)C)OCCN(C(=O)C1=CC2=C(C3=C(OCC2)C=CC=C3C)S1)C1=C(C=C(C(=O)OC)C=C1)Cl>>[Si](C)(C)(C(C)(C)C)OCCN(C(=O)C1=CC2=C(C3=C(OCC2)C=CC=C3C)S1)C1=C(C=C(C(=O)O)C=C1)Cl | 5 |
ClC1=NC(=CC=C1C(=O)OC(C)(C)C)N1N=C(C=C1)OCC1[C@H]2CC[C@@H](C1)C2>ClCCl.C(=O)(C(F)(F)F)O.CCCCCC.CCCC(C)C.CCC(C)CC>ClC1=NC(=CC=C1C(=O)O)N1N=C(C=C1)OCC1[C@H]2CC[C@@H](C1)C2 | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C@@H:11]([NH:14][S:15]([CH:18]([CH3:20])[CH3:19])(=[O:17])=[O:16])[C@H:10]([C:21]2[CH:26]=[CH:25][C:24]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=3[C:33]#[N:34])=[CH:23][CH:22]=2)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C(O)(C(F)(F)F)=[O:36]>O.C(#N)C>[C:1]([O:5][C:6]([N:8]1[CH... | 2 |
ClC=1C(=NC=CC1)NN.CON=C(C(=O)OCC)CC(C)=O>C1CCCO1.C(C)(=O)O>ClC=1C(=NC=CC1)N1N=C(C=C1C(=O)OCC)C | 3 |
[CH:1]1([C:7]2[CH:11]=[C:10]([C:12]3[CH:17]=[CH:16][C:15]([O:18][C:19]([F:22])([F:21])[F:20])=[CH:14][CH:13]=3)[N:9]([CH2:23][C:24]3[CH:32]=[CH:31][C:27]([C:28](O)=[O:29])=[CH:26][CH:25]=3)[N:8]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C1C=CC2N(O)N=NC=2C=1.Cl.[NH2:44][CH2:45][C@@H:46]([OH:51])[C:47]([O:49][CH3:50])=[O:48... | 1 |
[F:1][C:2]1[CH:16]=[C:15]([F:17])[CH:14]=[CH:13][C:3]=1[O:4][C:5]1[CH:10]=[C:9]([NH2:11])[C:8]([CH3:12])=[CH:7][N:6]=1.[C:18](OC(=O)C)(=[O:20])[CH3:19].C(=O)([O-])[O-].[Na+].[Na+]>C(Cl)Cl>[F:1][C:2]1[CH:16]=[C:15]([F:17])[CH:14]=[CH:13][C:3]=1[O:4][C:5]1[CH:10]=[C:9]([NH:11][C:18](=[O:20])[CH3:19])[C:8]([CH3:12])=[CH:7... | 1 |
[C@@H:1]([OH:5])([CH2:3][CH3:4])[CH3:2].O[C:7]1[CH:8]=[C:9]([CH:14]=[C:15]([N:17]2[CH2:21][CH2:20][CH2:19][C:18]2=[O:22])[CH:16]=1)[C:10]([O:12][CH3:13])=[O:11]>>[C@@H:1]([O:5][C:7]1[CH:8]=[C:9]([CH:14]=[C:15]([N:17]2[CH2:21][CH2:20][CH2:19][C:18]2=[O:22])[CH:16]=1)[C:10]([O:12][CH3:13])=[O:11])([CH2:3][CH3:4])[CH3:2] | 1 |
[Cl:1][C:2]1[C:11]2[NH:10][C:9](=[O:12])[C:8]3[S:13][CH:14]=[CH:15][C:7]=3[C:6]=2[C:5]([C:16]2[CH:21]=[CH:20][C:19]([CH:22]([CH2:32][CH3:33])[CH2:23][NH:24]C(=O)OC(C)(C)C)=[CH:18][CH:17]=2)=[C:4]([O:34]C)[CH:3]=1.BrB(Br)Br>>[ClH:1].[NH2:24][CH2:23][CH:22]([C:19]1[CH:18]=[CH:17][C:16]([C:5]2[C:6]3[C:7]4[CH:15]=[CH:14][S... | 1 |
[I:1]I.[CH2:3]([O:10][C:11]1[CH:16]=[C:15]([O:17][CH2:18][CH2:19][CH3:20])[CH:14]=[CH:13][C:12]=1[CH2:21][CH3:22])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1>C(Cl)(Cl)Cl.FC(F)(F)C([O-])=O.[Ag+]>[CH2:3]([O:10][C:11]1[CH:16]=[C:15]([O:17][CH2:18][CH2:19][CH3:20])[C:14]([I:1])=[CH:13][C:12]=1[CH2:21][CH3:22])[C:4]1[CH:5]=[CH... | 1 |
[F:1][C:2]1[CH:3]=[C:4](O)[CH:5]=[CH:6][C:7]=1[C:8](=[O:18])[CH:9]([CH3:17])[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].[F:20][C:21]1[CH:22]=[C:23]([CH:27]=[CH:28][C:29]=1[O:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH3:36])[C:24]([OH:26])=[O:25]>>[F:1][C:2]1[CH:3]=[C:4]([C:22]2[C:21]([F:20])=[C:29]([O:3... | 1 |
ClC1=NC(=NC(=C1)C1=C(C=CC=C1C)C)NS(=O)(=O)C=1C=C(C(=O)Cl)C=CC1.C(C(C)C)C1NCCCC1O>ClCCl.CCN(CC)CC.Cl>ClC1=NC(=NC(=C1)C1=C(C=CC=C1C)C)NS(=O)(=O)C1=CC(=CC=C1)C(=O)N1C(C(CCC1)O)CC(C)C | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:12]=[CH:13][C:14]=1[N+:15]([O-])=O)[C:5]([NH:7][CH2:8][C:9]([OH:11])=[O:10])=[O:6]>CC(O)=O.CCOC(C)=O.[Fe]>[NH2:15][C:14]1[CH:13]=[CH:12][C:4]([C:5]([NH:7][CH2:8][C:9]([OH:11])=[O:10])=[O:6])=[CH:3][C:2]=1[F:1] | 1 |
C(C)OC(=O)C1=NN(C(=C1)C(=O)OCC)CC(NC1=NC=C(C=C1)Cl)=O>O.C1CCCO1>C(C)OC(=O)C1=NN(C(=C1)C(=O)O)CC(NC1=NC=C(C=C1)Cl)=O | 3 |
C(Cl)Cl.[CH2:4]([O:11][C:12]1[CH:13]=[C:14]([S:18][C:19]2[CH:24]=[CH:23][C:22]([CH2:25][CH2:26][C:27]([NH:35][C:36]([O:38][C:39]([CH3:42])([CH3:41])[CH3:40])=[O:37])([CH2:30][O:31][CH2:32][O:33][CH3:34])[CH2:28][OH:29])=[C:21]([Cl:43])[CH:20]=2)[CH:15]=[CH:16][CH:17]=1)[C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1.C(Br)(Br... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9](=[N:11][OH:12])[NH2:10])=[CH:4][CH:3]=1.[H-].[Na+].[CH3:15][N:16]1[CH2:21][CH2:20][N:19]([C:22]2[CH:30]=[CH:29][CH:28]=[C:27]3[C:23]=2[CH:24]=[C:25]([C:31](OC2C=CC(F)=CC=2)=O)[NH:26]3)[CH2:18][CH2:17]1.C(=O)([O-])O.[Na+]>O1CCCC1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:8][C:9]2[N:... | 1 |
C(C)OC(=O)C1=NN(C(=C1)C1=NC=CC(=C1)OC)C=1C=NC(=CC1)OC>C1CCCO1.CO[H].[OH-].[Na+]>COC1=CC=C(C=N1)N1N=C(C=C1C1=NC=CC(=C1)OC)C(=O)O | 3 |
[N+](=O)([O-])C1=C(C(=O)Cl)C=CC=C1.C[Si](C)(C)C#C[Si](C)(C)C>ClCCl.[Al](Cl)(Cl)Cl>[N+](=O)([O-])C1=C(C=CC=C1)C(C#C[Si](C)(C)C)=O | 3 |
[CH3:1][C:2](O)([CH2:5][CH2:6][CH:7]=[C:8]([CH3:15])[CH2:9][CH2:10][CH:11]=[C:12]([CH3:14])[CH3:13])[C:3]#[CH:4].C[O:18][C:19]([CH3:21])=[CH2:20].CS(O)(=O)=O.CC([O-])=O.[Na+]>CCCCCCC>[CH3:15][C@H:8]([CH2:9][CH2:10][CH2:11][CH:12]([CH3:14])[CH3:13])[CH2:7][CH2:6][CH2:5][C@H:2]([CH2:3][CH2:4][CH2:20][C:19]([CH3:21])=[O:1... | 1 |
CN.ClC=1N=CC2=C(N1)N(N=N2)C2=CC=C(C=C2)OC>>COC1=CC=C(C=C1)N1N=NC2=C1N=C(N=C2)NC | 3 |
C1(CCCC1)C(CCC(=O)O)C>>C1(CCCC1)C(CCC(C)=O)C | 5 |
[N+](=O)([O-])C1=CC(=C(C=C1C=O)OC)OC.NCC1OCCCC1>CCO[H]>[N+](=O)([O-])C1=CC(=C(C=C1C=C1C(OCCC1)CN)OC)OC | 3 |
CI.N1C=C(C=2C1=NC=CC2)CC#N>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>N1C=C(C2=CC=CC=C12)C(C#N)C | 3 |
[C:1]1([C:7]2([C:10]3[N:15]=[C:14]4[S:16][CH:17]=[N:18][C:13]4=[CH:12][CH:11]=3)[CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[C:20]1[CH:27]=[CH:26][C:23]([C:24]#[N:25])=[CH:22][C:21]=1[CH3:28].S1C2C=CC=CC=2N=N1>>[CH3:28][C:21]1[CH:22]=[C:23]([CH:26]=[CH:27][C:20]=1[C:17]1[S:16][C:14]2[C:13]([N:18]=1)=[CH:12][CH... | 1 |
C1(=CC(=CC=C1)C#N)C>C1(=CC=CC=C1)C.O.S(O)(O)(=O)=O.N(=O)[O-].[Na+].[N-]=[N+]=[N-].[Na+].Cl.C(C)N(CC)CC>CC=1C=C(C=CC1)C1=NN=NN1 | 3 |
[NH2:1][C:2]1[S:3][C:4]([C:7]([OH:9])=O)=[CH:5][N:6]=1.Cl.[CH:11]1([CH2:16][NH2:17])[CH2:15][CH2:14][CH2:13][CH2:12]1.CN([P+](ON1N=NC2C=CC=CC1=2)(N(C)C)N(C)C)C.F[P-](F)(F)(F)(F)F.C(=O)(O)[O-].[Na+]>C(N(CC)CC)C.CN(C=O)C>[CH:11]1([CH2:16][NH:17][C:7]([C:4]2[S:3][C:2]([NH2:1])=[N:6][CH:5]=2)=[O:9])[CH2:15][CH2:14][CH2:13]... | 2 |
[CH2:1]([C:3]1(O)[C:11]2[C:6](=[CH:7][C:8]([F:12])=[CH:9][CH:10]=2)[CH2:5][CH2:4]1)[CH3:2].[CH2:14]([O:21][C:22](=[O:33])[NH:23][C:24]1[CH:25]=[CH:26][CH:27]=[C:28]2[C:32]=1[NH:31][CH:30]=[CH:29]2)[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1>>[CH2:14]([O:21][C:22](=[O:33])[NH:23][C:24]1[CH:25]=[CH:26][CH:27]=[C:28]2[... | 1 |
[CH2:1]([O:3][P:4]([CH2:24][C:25](O)=[O:26])([CH:6]([CH2:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[CH2:7][C:8](=[O:15])[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)=[O:5])[CH3:2].[NH:28]1[CH2:42][CH2:41][CH2:40][C@H:29]1[C:30]([O:32][CH2:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1)=[O:31]>C(#N)C... | 1 |
[CH:1]1[C:13]2[CH:12]([CH2:14][O:15][C:16]([NH:18][C:19]([CH3:25])([CH2:23][OH:24])[C:20]([OH:22])=[O:21])=[O:17])[C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[C:5]=2[CH:4]=[CH:3][CH:2]=1.[C:26]([O-])([O-])=O.[K+].[K+].CI>CN(C=O)C>[CH:10]1[C:11]2[CH:12]([CH2:14][O:15][C:16]([NH:18][C:19]([CH3:25])([CH2:23][OH:24])[C:20](... | 2 |
C1N=CN(C(N2C=NC=C2)=O)C=1.[C:13]([O:17][C:18]([NH:20][CH2:21][C:22]1([C:25]([OH:27])=O)[CH2:24][CH2:23]1)=[O:19])([CH3:16])([CH3:15])[CH3:14].[NH2:28][NH2:29].O>C1COCC1>[C:13]([O:17][C:18](=[O:19])[NH:20][CH2:21][C:22]1([C:25]([NH:28][NH2:29])=[O:27])[CH2:24][CH2:23]1)([CH3:16])([CH3:15])[CH3:14] | 1 |
[CH2:1]([N:8]1[CH:12]([C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([O:19][CH3:20])[CH:14]=2)[CH:11]([CH2:21][OH:22])[CH2:10][C:9]1=[O:23])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[K].[C:25]1([CH3:35])[CH:30]=[CH:29][C:28]([S:31](Cl)(=[O:33])=[O:32])=[CH:27][CH:26]=1.C(Cl)(Cl)Cl>Cl>[CH2:1]([N:8]1[CH:12]([C:13]2[CH:18]=[CH:17][C... | 1 |
[C:1]([O:5][C:6](=[O:16])[NH:7][C@H:8]1[CH2:13][CH2:12][C@@H:11]([CH2:14]O)[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].C1(P([C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=2)C2C=CC=CC=2)C=CC=CC=1.C1(=O)NC(=O)C2=CC=CC=C12.N(C(OCC)=O)=[N:48][C:49]([O:51][CH2:52]C)=[O:50].C1(C)C=CC=CC=1.O.NN.C(N(CC)CC)C.C([O-])(O)=O.[Na+]>C1C... | 2 |
FC1=C(C=C(C=C1)C)CC(=O)O>C1CCCO1.ClCCl.BrN1C(CCC1=O)=O.C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O.CSC.B>BrCC=1C=CC(=C(C1)CCO)F | 3 |
Cl.[NH:2]1[CH2:7][CH2:6][C:5](=[O:8])[CH2:4][CH2:3]1.C([O-])([O-])=O.[K+].[K+].Cl[C:16]([O:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O:17]>O1CCOCC1.O>[CH2:19]([O:18][C:16]([N:2]1[CH2:7][CH2:6][C:5](=[O:8])[CH2:4][CH2:3]1)=[O:17])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1 | 2 |
OCC(CO)CO.ClC1=CC=C(C=C1)C(C=1C=C2C(=NC(=NC2=CC1)Cl)NCC1=CC(=CC=C1)C(F)(F)F)C1=CC=C(C=C1)Cl>C1CCCO1.[H-].[Na+]>ClC1=CC=C(C=C1)C(C=1C=C2C(=NC(=NC2=CC1)OCC(CO)CO)NCC1=CC(=CC=C1)C(F)(F)F)C1=CC=C(C=C1)Cl | 3 |
CN1N=CC(=C1)C=1C=C2CCCN(C2=CC1)C1=NN(C2=C1CNCC2)C2CCOCC2.BrC1=NOC=C1>>CN1N=CC(=C1)C=1C=C2CCCN(C2=CC1)C1=NN(C2=C1CN(CC2)C2=NOC=C2)C2CCOCC2 | 5 |
[NH2:1][C:2](=[O:36])[C@@H:3]([NH:20][C:21]([C@@H:23]1[CH2:28][CH2:27][CH2:26][CH2:25][N:24]1[C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])=[O:22])[CH2:4][C:5]1[CH:10]=[CH:9][C:8](B2OC(C)(C)C(C)(C)O2)=[CH:7][CH:6]=1.Br[C:38]1[CH:50]=[CH:49][C:41]2[N:42]([CH2:46][CH2:47][OH:48])[C:43](=[O:45])[S:44][C:40]=2[CH... | 1 |
C(C1=CC=CC=C1)(=O)Cl.C(C)(C)(C)OC(C(=O)O)C=1C(=NC=2C(CNCC2C1C1=CC=C(C=C1)F)(C)C)C(C)C>>C(C1=CC=CC=C1)(=O)N1CC=2C(=C(C(=NC2C(C1)(C)C)C(C)C)C(C(=O)O)OC(C)(C)C)C1=CC=C(C=C1)F | 5 |
[CH3:1][C:2]1[C:3](=[O:22])[NH:4][CH2:5][C:6]=1[C:7]1[CH:12]=[CH:11][C:10]([N:13]2[CH:17]=[CH:16][N:15]=[C:14]2[CH3:18])=[C:9]([N+:19]([O-])=O)[CH:8]=1.O.O.[Sn](Cl)Cl.C(=O)(O)[O-].[Na+]>C(O)C>[NH2:19][C:9]1[CH:8]=[C:7]([C:6]2[CH2:5][NH:4][C:3](=[O:22])[C:2]=2[CH3:1])[CH:12]=[CH:11][C:10]=1[N:13]1[CH:17]=[CH:16][N:15]=[... | 1 |
C(C)(=S)O.BrC=1C=CC(=C(C1)[N+](=O)[O-])F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC(=C(C=C1)SCC(=O)O)[N+](=O)[O-] | 3 |
CNC1=NC(=CC(=N1)OC)C.ClC1=C(C=C(C=C1)Cl)S(=O)(=O)N(C(=O)Cl)C>C1CCCO1.CCN(CC)CC>COC1=NC(=NC(=C1)C)N(C(=O)N(S(=O)(=O)C1=C(C=CC(=C1)Cl)Cl)C)C | 3 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N([C@H](C)C1=CC(=CC=C1)OC)CC1=CC=C(C(=O)OC)C=C1)C(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>N[C@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)N([C@H](C)C1=CC(=CC=C1)OC)CC1=CC=C(C(=O)OC)C=C1)C(C)(C)C | 3 |
C1(CC1)C=1C=NC(=C(C(=O)O)C1)NC=1C=C2C=CN(C2=CC1)C1=CC=CC=C1>>C1(CC1)C=1C=NC(=C(C(=O)NS(=O)(=O)C)C1)NC=1C=C2C=CN(C2=CC1)C1=CC=CC=C1 | 5 |
[Si:1]([O:8][CH2:9][CH2:10][C:11]1([CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH2:15][C:14](=[O:16])[NH:13][CH2:12]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[K+].[CH3:34][O:35][C:36]1[CH:37]=[C:38]([CH:41]=[C:42]([O:46][CH3:47])[C:43]=1[O:44][CH3:45])[CH2:39]Cl.C(OCC)(=O... | 1 |
C(C)(=O)N1C(CC2=CC=CC=C12)=O>>C(C)(=O)N1C(C(C2=CC=CC=C12)=C(C1=CC=CC=C1)OCC)=O | 3 |
C(=O)C=1NC2=CC=CC=C2C1>>N1C(=CC2=CC=CC=C12)C=NCCN(C)C | 5 |
C(N(CC)CC)C.Cl[C:9]([O:11][CH2:12][C:13]1[CH:18]=[CH:17][C:16]([N+:19]([O-:21])=[O:20])=[CH:15][CH:14]=1)=[O:10].[CH3:22][O:23][CH:24]([C:26]([O:28][CH3:29])=[O:27])[NH2:25]>C(Cl)Cl>[N+:19]([C:16]1[CH:17]=[CH:18][C:13]([CH2:12][O:11][C:9]([NH:25][CH:24]([O:23][CH3:22])[C:26]([O:28][CH3:29])=[O:27])=[O:10])=[CH:14][CH:1... | 1 |
OCC1=NN(C(=C1)NC(C1=CC(=C(C=C1)C(F)(F)F)C1=NN(C=C1)C)=O)C1=CC=CC=C1>O.c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.C(Br)(Br)(Br)Br>BrCC1=NN(C(=C1)NC(C1=CC(=C(C=C1)C(F)(F)F)C1=NN(C=C1)C)=O)C1=CC=CC=C1 | 3 |
CI.C(C1=CC=CC=C1)OC1=NC(=CC=C1N1C(NC2=C1C(=CC=C2Br)F)=O)OCC2=CC=CC=C2>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)OC1=NC(=CC=C1N1C(N(C2=C1C(=CC=C2Br)F)C)=O)OCC2=CC=CC=C2 | 3 |
C(C)OC1(CC1)O[Si](C)(C)C.COC1=CC=C(CNC=2C=C3CCNCC3=CC2)C=C1>CO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>C1(CC1)N1CC2=CC=C(C=C2CC1)NCC1=CC=C(C=C1)OC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC1=CC(=C(C=C1)N1CC(CC1)C(C)N)[N+](=O)[O-]>ClCCl>C(C)(C)(C)OC(NC(C)C1CN(CC1)C1=C(C=C(C=C1)Cl)[N+](=O)[O-])=O | 3 |
[H-].[Na+].[CH:3]1([S:6]([NH2:9])(=[O:8])=[O:7])[CH2:5][CH2:4]1.[Cl:10][C:11]1[CH:12]=[C:13]2[C:18](=[C:19]([C:21](O)=[O:22])[CH:20]=1)[NH:17][CH:16]([C:24]1[CH:25]=[C:26]([C:30]3[CH:35]=[CH:34][C:33]([N:36]([CH3:38])[CH3:37])=[CH:32][CH:31]=3)[CH:27]=[CH:28][CH:29]=1)[C:15]([CH3:40])([CH3:39])[CH2:14]2.C(N1C=CN=C1)(N1... | 1 |
FC1=CC=C(N)C=C1.CS(=O)(=O)C1=CC=C(C#N)C=C1>C1(=CC=CC=C1)C.ClCCl.C[Al](C)C>CS(=O)(=O)C1=CC=C(C=C1)C(NC1=CC=C(C=C1)Cl)=N | 3 |
CC1(OB(OC1(C)C)C1=CC2=C(N=C(S2)NC(C)=O)C=C1)C.ClC1=NC(=CC=C1)S(=O)(=O)C1=CC=C(C=C1)OC>>COC1=CC=C(C=C1)S(=O)(=O)C1=CC=CC(=N1)C1=CC2=C(N=C(S2)NC(C)=O)C=C1 | 5 |
CN(CC1=NC(=CC=C1)C=1N=CN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C>Cl.O1CCOCC1>N1C=NC(=C1)C1=CC=CC(=N1)CN(C)C | 3 |
[C:1]([C:4]1[CH:9]=[C:8]([Br:10])[CH:7]=[CH:6][C:5]=1[OH:11])(=[O:3])[CH3:2].N1CC[CH2:15][CH2:14][CH2:13]1.FC(F)(F)C(O)=O>CC(C)=O>[Br:10][C:8]1[CH:9]=[C:4]2[C:5](=[CH:6][CH:7]=1)[O:11][C:14]([CH3:15])([CH3:13])[CH2:2][C:1]2=[O:3] | 1 |
BrCC1CCN(CC1)C(=O)OC(C)(C)C.NC1=C(C=C(OC2=CC=NC3=CC(=C(C=C23)C#N)O)C=C1)F>>NC1=C(C=C(OC2=CC=NC3=CC(=C(C=C23)C#N)OCC2CCN(CC2)C(=O)OC(C)(C)C)C=C1)F | 5 |
[F:1][C:2]1[CH:20]=[C:19]([F:21])[CH:18]=[CH:17][C:3]=1[CH2:4][N:5]1[C:13]2[C:8](=[CH:9][C:10]([C:14]([OH:16])=O)=[CH:11][CH:12]=2)[CH:7]=[CH:6]1.[C:22]1([C:28]([NH2:31])([CH3:30])[CH3:29])[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>C(Cl)Cl>[F:1][C:2]1[... | 1 |
[OH:1][CH2:2][C:3]1[CH:10]=[CH:9][C:6]([C:7]#[N:8])=[CH:5][CH:4]=1.Cl.[NH2:12][OH:13].C([O-])(O)=O.[Na+]>CO>[OH:13][NH:12][C:7](=[NH:8])[C:6]1[CH:9]=[CH:10][C:3]([CH2:2][OH:1])=[CH:4][CH:5]=1 | 1 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([C@@H:10]([OH:51])[CH2:11][S:12][C@H:13]3[C:16](=[O:17])[N:15]([C:18]4[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=4)[C@@H:14]3[C:25]3[CH:50]=[CH:49][C:28]([O:29][CH2:30][C:31]([NH:33][CH2:34][C:35]([NH:37][C@H:38]([C:46]([OH:48])=[O:47])[CH2:39][CH2:40][CH2:41][CH2:42][N:43]([CH3:45])[CH... | 1 |
C(=O)(OC(C)(C)C)N[C@@H](C(C)C)C(=O)O.Cl.O[C@@H]1C[C@H](NC1)C(=O)NCC1=CC=C(C=C1)C1=C(N=CS1)C>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>O[C@@H]1C[C@H](N(C1)C([C@H](C(C)C)NC(OC(C)(C)C)=O)=O)C(NCC1=CC=C(C=C1)C1=C(N=CS1)C)=O | 3 |
Cl.C(=N)N.NC1=C(C(=O)OC)C=C(C(=C1)OCC)OC>C(=O)N>C(C)OC1=C(C=C2C(NC=NC2=C1)=O)OC | 3 |
O1[C@H](COCC1)CO>CC#N.I(=O)(=O)C1=C(C(=O)O)C=CC=C1.C>O1[C@H](COCC1)C=O | 3 |
FC=1C(=NC(=NC1)C1=NN(C2=NC=C(C=C21)F)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)NC(CC(=O)OCC)C2(CCCC2)C>>FC=1C(=NC(=NC1)C1=NNC2=NC=C(C=C21)F)NC(CC(=O)OCC)C2(CCCC2)C | 5 |
ClC=1C2=C(N=C(N1)SC)C[C@]1(CCC3=C(C=CC=C13)Cl)OC2.ClC=1C(=NN2C1CNCCC2)C(=O)OCC>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>ClC=1C(=NN2C1CN(CCC2)C=2C1=C(N=C(N2)SC)CC2(CCC3=C(C=CC=C23)Cl)OC1)C(=O)OCC | 3 |
ClC1C=CC(C(N)C(N)CCCCC)=CC=1.Cl.C(OC1C=C(OC)C=CC=1C(=N)OCC)C.[Cl:34][C:35]1[CH:40]=[CH:39][C:38]([CH:41]2[NH:45][C:44]([C:46]3[CH:51]=[CH:50][C:49]([O:52][CH3:53])=[CH:48][C:47]=3[O:54][CH2:55][CH3:56])=[N:43][CH:42]2[CH2:57][CH:58]2C[CH2:61][CH2:60][CH2:59]2)=[CH:37][CH:36]=1>>[Cl:34][C:35]1[CH:36]=[CH:37][C:38]([CH:4... | 1 |
[CH2:1]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:10]([CH2:17]O)=[N:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[ClH:19]>C1(C)C=CC=CC=1>[CH2:1]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:10]([CH2:17][Cl:19])=[N:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 2 |
[N+](=O)([O-])C=1C=C(C=CC1)C=1N=NNN1>CCO[H].Cl.[HH].[Pd]>Cl.NC=1C=C(C=CC1)C1=NN=NN1 | 3 |
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