smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][NH2:9])=[CH:4][CH:3]=1.[CH3:10][C:11]([CH3:18])([CH3:17])[C:12](=O)[CH2:13][C:14]#[N:15]>C1(C)C=CC=CC=1>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:14]([NH2:15])=[CH:13][C:12]([C:11]([CH3:18])([CH3:17])[CH3:10])=[N:9]2)=[CH:4][CH:3]=1 | 2 |
FC(F)(F)C(O)=O.C(OC([N:15]1[CH:19]=[CH:18][CH:17]=[C:16]1[C:20]1[CH:25]=[CH:24][C:23]([S:26](=[O:44])(=[O:43])[NH:27][C:28]2[CH:33]=[CH:32][C:31]([Cl:34])=[CH:30][C:29]=2[C:35]([C:37]2[CH:42]=[CH:41][N:40]=[CH:39][CH:38]=2)=[O:36])=[CH:22][CH:21]=1)=O)(C)(C)C>ClCCl>[Cl:34][C:31]1[CH:32]=[CH:33][C:28]([NH:27][S:26]([C:2... | 2 |
C(C)OC(C(=C(C1=C(C=CC=C1)Br)Br)C)=O>>C(C)OC(C(=C(C1=C(C=CC=C1)Br)Br)[N+]#[C-])=O | 5 |
[O:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH:5]([NH:12][C:13](=[O:15])[CH3:14])[CH2:4][CH2:3]1.[CH3:16]I>[Ag]=O.O1CCCC1>[CH3:16][O:1][C@H:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C@H:5]([NH:12][C:13](=[O:15])[CH3:14])[CH2:4][CH2:3]1 | 1 |
COC1=CC=C(CSC2=CC(=NC=C2Br)NC(=S)NC(C2=CC=CC=C2)=O)C=C1>>COC1=CC=C(CSC2=CC(=NC=C2Br)NC(=S)N)C=C1 | 5 |
OC=1C=CC=C2C=CC(=NC12)C.BrC1=CC2=C(N(C(C3=CN=CC=C23)=O)C)C=C1OC[C@H](CC(C)C)NC(OC(C)(C)C)=O>[Cu]I.O.CS(=O)C.[OH-].C(CCC)[N+](CCCC)(CCCC)CCCC>N[C@H](COC=1C(=CC2=C(N(C(C3=CN=CC=C23)=O)C)C1)O)CC(C)C | 3 |
COCCBr.COC=1C=CC(=C2N=CC=NC12)N1C[C@@H](C[C@@H](C1)C)N>CC#N.C([O-])([O-])=O.[K+].[K+]>COCCN[C@H]1CN(C[C@H](C1)C)C1=C2N=CC=NC2=C(C=C1)OC | 3 |
ClC1=CC=C(C(=N1)I)OCCC1=CSC=C1>CC#N.c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[K+].[K+].[Cl-].C(C)[N+](CC)(CC)CC>ClC=1C=CC2=C(C=3SC=CC3CCO2)N1 | 3 |
CN1N=C(C=C1)N.ClC=1C(=C(C=CC1)NC1=C(NC2=C1C(NCC2)=O)C2=NC(=NC=C2)S(=O)C)OC>C(=O)(C(F)(F)F)O.CC(CC)O.C>ClC=1C(=C(C=CC1)NC1=C(NC2=C1C(NCC2)=O)C2=NC(=NC=C2)NC2=NN(C=C2)C)OC | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH:10]([Si](C)(C)C)[CH:9]2[C:15]2[CH:20]=[CH:19][N:18]([C:21]3[CH:22]=[CH:23][C:24]4[N:28]=[C:27]([CH:29]5[CH2:31][CH2:30]5)[N:26]([CH3:32])[C:25]=4[CH:33]=3)[C:17](=[O:34])[CH:16]=2)=[CH:4][CH:3]=1.CCCC[N+](CCCC)(CCCC)CCCC.[F-]>C1COCC1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:1... | 1 |
[N+](=O)([O-])C=1C=C(C=CC1)O.ClC=1N=C(C2=C(N1)C=CO2)Cl>CO[H].C(C)(C)N(C(C)C)CC>ClC=1N=C(C2=C(N1)C=CO2)OC2=CC(=CC=C2)[N+](=O)[O-] | 3 |
C(=C)(C)C=1C=C(C=CC1)O>C(C)OCC.c1ccncc1.C(C)(=O)OC(C)=O>C(C)(=O)OC=1C=C(C=CC1)C(=C)C | 3 |
C1(=CC=CC=C1)[Mg]Cl.CC1[N@](C1)P(OC)(OC)=O>>C1(=CC=CC=C1)C[C@H](C)NP(OC)(OC)=O | 5 |
[Cl:1][C:2]1[C:3](OC)=[N:4][C:5]([O:8][CH3:9])=[N:6][CH:7]=1.O.[NH2:13][NH2:14].O>CO>[Cl:1][C:2]1[C:3]([NH:13][NH2:14])=[N:4][C:5]([O:8][CH3:9])=[N:6][CH:7]=1 | 1 |
[CH3:1][O:2][C:3](=[O:18])[C:4]1[CH:9]=[CH:8][C:7]([CH2:10][C:11]2[CH:16]=[CH:15][C:14]([NH2:17])=[CH:13][CH:12]=2)=[CH:6][CH:5]=1.[C:19]([N:26]1[CH2:31][CH2:30][C:29](=O)[CH2:28][CH2:27]1)([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20]>>[C:22]([O:21][C:19]([N:26]1[CH2:31][CH2:30][CH:29]([NH:17][C:14]2[CH:15]=[CH:16]... | 1 |
[B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C(=O)CCC1=O.N([C@@H](COC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C>>N([C@@H](COC(C)(C)C)C(=O)ON1C(=O)CCC1=O)C(=O)OC(C)(C)C | 5 |
O1CCN(CC1)C1=CC=C(N)C=C1.OC=C1C(NC2=CC=C(C=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)CC)=O>>N1(CCOCC1)C1=CC=C(C=C1)NC=C1C(NC2=CC=C(C=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)CC)=O | 5 |
N=1C=CN2C1C=CC(=C2)CO>CC#N.BrN1C(CCC1=O)=O>BrC1=CN=C2N1C=C(C=C2)CO | 3 |
[F:1][C:2]1[CH:3]=[C:4]([C@H:8]2[CH2:12][CH2:11][C@@H:10]([CH2:13][OH:14])[N:9]2[C:15]2[CH:20]=[CH:19][N:18]3[N:21]=[CH:22][C:23]([C:24]([O:26]CC)=[O:25])=[C:17]3[N:16]=2)[CH:5]=[N:6][CH:7]=1.[OH-].[Na+].Cl.O1CCOCC1>CO>[F:1][C:2]1[CH:3]=[C:4]([C@H:8]2[CH2:12][CH2:11][C@@H:10]([CH2:13][OH:14])[N:9]2[C:15]2[CH:20]=[CH:19... | 1 |
IC(C(C(F)(F)F)(F)F)(F)F.FC(C1=NC(=NN1)S)(F)F>N(C)(C)C=O.CCN(CC)CC>FC(C(F)(F)SC1=NNC(=N1)C(F)(F)F)(C(F)(F)F)F | 3 |
Cl[CH2:2][C:3]([N:5]([CH:16]1[CH2:21][CH2:20][O:19][CH2:18][CH2:17]1)[CH2:6][CH2:7][NH:8][C:9](=[O:15])[O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:4].[H-].[Na+].[Cl-].[NH4+]>C1COCC1>[O:4]=[C:3]1[N:5]([CH:16]2[CH2:21][CH2:20][O:19][CH2:18][CH2:17]2)[CH2:6][CH2:7][N:8]([C:9]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:... | 2 |
C(C1=CC=CC=C1)Br.FC1=C(C(=O)NC2=CC=C(C=C2)C=2OC(NN2)=S)C=CC=C1>CCN(CC)CC.CCO[H]>FC1=C(C(=O)NC2=CC=C(C=C2)C=2OC(=NN2)SCC2=CC=CC=C2)C=CC=C1 | 3 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OC[C@@H]1[C@H](CCCO1)O>ClCCl.C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OC[C@H]1OCCCC1=O | 3 |
C(C)OC(C1=CC(=CC=C1)OCC(OCC)OCC)=O>O.CCO[H].[OH-].[Na+]>N(=[N+]=[N-])C(COC=1C=C(C(=O)O)C=CC1)OCC | 3 |
[C:1](OC(=O)C)(=[O:3])[CH3:2].[CH:8]([O:11][C:12]([N:14]1[C:23]2[C:18](=[N:19][C:20]([O:24][CH3:25])=[CH:21][CH:22]=2)[C@H:17]([NH:26][CH2:27][C:28]2[CH:33]=[C:32]([C:34]([F:37])([F:36])[F:35])[CH:31]=[C:30]([C:38]([F:41])([F:40])[F:39])[CH:29]=2)[CH2:16][C@@H:15]1[CH2:42][CH3:43])=[O:13])([CH3:10])[CH3:9].N1C=CC=CC=1>... | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([N:8]2[CH2:12][CH2:11][CH2:10][CH2:9]2)[CH:5]=[CH:4][C:3]=1[C:13]([N:15]1[C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=2[CH2:19][N:18](S(C2C=CC([N+]([O-])=O)=CC=2)(=O)=O)[C@H:17]([CH3:38])[CH2:16]1)=[O:14].C(=O)([O-])[O-].[K+].[K+].C(S)CCCCCCCCCCC.O>C(#N)C>[Cl:1][C:2]1[CH:7]=[C:6]([N:8]2[CH2:9][C... | 2 |
C1(O[C:8](=[O:27])[NH:9][C:10]2[S:11][C:12]3[C:18]([CH:19]4[CH2:24][O:23][CH2:22][CH2:21][O:20]4)=[CH:17][CH:16]=[C:15]([O:25][CH3:26])[C:13]=3[N:14]=2)C=CC=CC=1.FC(F)(F)C(O)=O.[CH3:35][C:36]1([CH2:42][OH:43])[CH2:41][CH2:40][NH:39][CH2:38][CH2:37]1.C(N(C(C)C)C(C)C)C>C(Cl)(Cl)Cl>[O:20]1[CH2:21][CH2:22][O:23][CH2:24][CH... | 1 |
COC1=CC=C(C=C1)[C@H]1C[C@@H](N(C[C@@H]1OCC=1C=CC2=C(N(CCO2)CCCOC)C1)S(=O)(=O)C1=CC=C(C=C1)C)CC(C(=C)C)=O>>COC1=CC=C(C=C1)[C@H]1C[C@@H](N(C[C@@H]1OCC=1C=CC2=C(N(CCO2)CCCOC)C1)S(=O)(=O)C1=CC=C(C=C1)C)CC(C(C)C)=O | 5 |
[CH-:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.[Li+].[CH3:11][SiH:12]([N:14](Cl)[C:15]([CH3:18])([CH3:17])[CH3:16])[CH3:13]>C1COCC1>[CH3:11][SiH:12]([N:14]([CH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1)[C:15]([CH3:18])([CH3:17])[CH3:16])[CH3:13] | 1 |
CC=1N=C(C2=C(N1)C=CC(=N2)C2=CC=C(C=C2)F)Cl>[H-].[Na+].COCCO>CC=1N=C(C2=C(N1)C=CC(=N2)C2=CC=C(C=C2)F)OCCOC | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH2:14][CH2:15][O:16][CH3:17])[N:9]=[CH:8][N:7]=[C:6]2[O:18][C:19]1[CH:20]=[C:21]([CH:23]=[CH:24][CH:25]=1)[NH2:22].[C:26]([C:28]([C:31]1[CH:32]=[C:33]([NH:37][C:38](=O)[O:39]C2C=CC=CC=2)[CH:34]=[CH:35][CH:36]=1)([CH3:30])[CH3:29])#[N:27]>C1COCC1.CN(C1C=CN=CC... | 1 |
CC1=C(C(=CC=C1)C)NS(=O)(=O)C1=CC=C(C=C1)C>O.[N+](=O)(O)[O-].C(C)(=O)O.N(=O)[O-].[Na+]>CC1=C(C(=CC(=C1)[N+](=O)[O-])C)NS(=O)(=O)C1=CC=C(C=C1)C | 3 |
NC1=C(C(=O)O)C=CC=N1.NC1=C(C(=CC=C1)F)O>>FC1=CC=CC=2N=C(OC21)C=2C(=NC=CC2)N | 3 |
C1(=CC(=CC=C1)C(=O)O)C.CC=1C=C(C(=O)Cl)C=CC1>>CC=1C=C(C=CC1)NNC1=CC(=CC=C1)C | 5 |
BrC1=CC=C(OCC(=O)O)C=C1>>BrC1=CC=C(OCC(=O)NN)C=C1 | 5 |
OC1=CC=C(C=C1)C(C)=O.C(C(C)=C)Cl>C([O-])([O-])=O.[K+].[K+].CC(=O)C.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>CC(COC1=CC=C(C=C1)C(C)=O)=C | 3 |
C([NH:9][C:10]1[C:11]2[N:18]=[N:17][N:16]([CH:19]3[O:23][CH:22]([CH:24]=[CH:25][P:26](=[O:29])([OH:28])[OH:27])[CH:21]([OH:30])[CH:20]3[OH:31])[C:12]=2[N:13]=[CH:14][N:15]=1)(=O)C1C=CC=CC=1>[NH4+].[OH-]>[NH2:9][C:10]1[C:11]2[N:18]=[N:17][N:16]([CH:19]3[O:23][CH:22]([CH2:24][CH2:25][P:26](=[O:27])([OH:28])[OH:29])[CH:21... | 1 |
[C:1]([O:5][C:6](=[O:17])[NH:7][CH:8]([C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)[CH2:9]O)([CH3:4])([CH3:3])[CH3:2].[C:18]1(=[O:28])[NH:22][C:21](=[O:23])[C:20]2=[CH:24][CH:25]=[CH:26][CH:27]=[C:19]12.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>C1COCC1>[C:1]([O:5][C:6](=[O:17])[NH:7][C@H:8]([C:11]1... | 2 |
FC=1C=CC2=C(C(=C(O2)C(=O)C2(CC2)C)C)C1>CCO[H].Cl.NO.C(C)(=O)[O-].[Na+]>FC=1C=CC2=C(C(=C(O2)\C(=N/O)\C2(CC2)C)C)C1 | 3 |
Cl[C:2]1[C:7]([F:8])=[C:6]([Cl:9])[N:5]=[C:4]([S:10][CH3:11])[N:3]=1.[CH3:12][NH:13][CH2:14][C:15]1[S:16][CH:17]=[CH:18][N:19]=1.C(N(CC)CC)C>C1COCC1.O>[Cl:9][C:6]1[N:5]=[C:4]([S:10][CH3:11])[N:3]=[C:2]([N:13]([CH3:12])[CH2:14][C:15]2[S:16][CH:17]=[CH:18][N:19]=2)[C:7]=1[F:8] | 1 |
[CH3:1][OH:2].[CH2:3]([O:10][C:11]1[C:16]([CH2:17][N:18]2[CH2:27][CH2:26][C:25]3[C:20](=[C:21]([Cl:36])[C:22]([C:29](=[N+]=[N-])[C:30]([O:32][CH3:33])=[O:31])=[CH:23][C:24]=3[Cl:28])[C:19]2=[O:37])=[C:15]([CH3:38])[CH:14]=[C:13]([CH3:39])[N:12]=1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1>ClCCl.C([O-])(=O)C.C([O-])(=O)C.... | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COC1=C(N)C=CC(=C1)[N+](=O)[O-]>C1CCCO1.CCN(CC)CC>COC1=C(C=CC(=C1)[N+](=O)[O-])NC(OC(C)(C)C)=O | 3 |
COC(C)(C)C.NC(CC(=O)OCC)C1=CC=C(C=C1)Cl>>NC(CC(=O)O)C1=CC=C(C=C1)Cl | 5 |
[C:1]([O:5][C:6]([NH:8][C:9]([CH3:20])([CH3:19])[CH2:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C(=O)([O-])[O-].[K+].[K+].[Br:27][CH2:28][CH2:29]Br>[Cl-].C([N+](CC)(CC)CC1C=CC=CC=1)C>[Br:27][CH2:28][CH2:29][O:18][C:15]1[CH:14]=[CH:13][C:12]([O:11][CH2:10][C:9]([NH:8... | 1 |
BrC1=NC=CC(=C1F)NC(C(F)F)=O>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>BrC1=NC=CC(=C1F)NCC(F)F | 3 |
O=C1N(C(CC1)=O)OC(C(C)(C)NC(=O)OC(C)(C)C)=O.N[C@@H](C(=O)N1CC2(C(CN(C2=O)C)C2=CC=CC=C2)CCC1)COCC1=CC=C(C=C1)F>>C(C)(C)(C)OC(NC(C)(C)C(N[C@@H](C(=O)N1CC2(C(CN(C2=O)C)C2=CC=CC=C2)CCC1)COCC1=CC=C(C=C1)F)=O)=O | 5 |
[Cl:1][C:2]1[CH:8]=[C:7]([O:9][C:10]2[C:19]3[C:14](=[CH:15][C:16]([O:22][CH3:23])=[C:17]([O:20][CH3:21])[CH:18]=3)[N:13]=[CH:12][CH:11]=2)[CH:6]=[CH:5][C:3]=1[NH2:4].ClC(Cl)(O[C:28](=[O:34])OC(Cl)(Cl)Cl)Cl.[F:36][C:37]1[CH:43]=[CH:42][C:40]([NH2:41])=[C:39]([CH3:44])[CH:38]=1.CO>C(Cl)(Cl)Cl.C(N(CC)CC)C.ClCCl>[Cl:1][C:2... | 1 |
NCC(CO)(C)C.C1(CC1)CC=1C=2N(C=CN1)C(=C(N2)C2=CC=C(C=C2)F)C2=NC(=NC=C2)S(=O)(=O)C>CC#N>C1(CC1)CC=1C=2N(C=CN1)C(=C(N2)C2=CC=C(C=C2)F)C2=NC(=NC=C2)NCC(CO)(C)C | 3 |
FC(C1=NN=C2N1C=CC(=C2C)C(CC(=O)OCC)C2=CC(=C(C=C2)C)CN2S(C1=C(OC3(C2)CC3)N=CC=C1)(=O)=O)F>C1CCCO1.CCO[H].Cl.[OH-].[Na+].C(C)(=O)OCC>FC(C1=NN=C2N1C=CC(=C2C)C(CC(=O)O)C2=CC(=C(C=C2)C)CN2S(C1=C(OC3(C2)CC3)N=CC=C1)(=O)=O)F | 3 |
OC1=CC(NC(=C1)C)=O>>N(N)C1=CC(NC(=C1)C)=O | 5 |
[Si:1]([O:8][C@H:9]1[C@H:22](/[CH:23]=[CH:24]/[C@@H:25]([O:31][Si:32]([C:35]([CH3:38])([CH3:37])[CH3:36])([CH3:34])[CH3:33])[CH2:26][CH2:27][CH2:28][CH2:29][CH3:30])[C@H:12]2[CH2:13][C:14]3[CH:15]=[CH:16][CH:17]=[C:18]([OH:21])[C:19]=3[CH2:20][C@H:11]2[CH2:10]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[C:39](OC... | 1 |
C(C1=CC=CC=C1)OCCBr.C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(C=C1)O>N(C)(C)C=O.O.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)OCCOC1=CC=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C | 3 |
Cl.CS(=O)(=O)N1CC2(CCNCC2)C2=CC=CC=C12.C1C(CC2=CC=CC=C12)NC(OC1=CC=CC=C1)=O>>C1C(CC2=CC=CC=C12)NC(=O)N1CCC2(CC1)CN(C1=CC=CC=C12)S(=O)(=O)C | 5 |
[OH:1][C:2]1[N:6]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[N:5]=[C:4]([C:13]([OH:15])=O)[CH:3]=1.[CH2:16]([O:18][C:19]([N:21]1[CH2:26][CH2:25][N:24]([C:27](=[O:39])[C@@H:28]([NH2:38])[CH2:29][CH2:30][C:31]([O:33][C:34]([CH3:37])([CH3:36])[CH3:35])=[O:32])[CH2:23][CH2:22]1)=[O:20])[CH3:17].C1C=CC2N(O)N=NC=2C=1.C(Cl)... | 1 |
Br[C:2]1[CH:21]=[CH:20][C:5]2[N:6]([C:13]([O:15][CH2:16][CH:17]([CH3:19])[CH3:18])=[O:14])[C:7]([NH:9][CH2:10][CH2:11][F:12])=[N:8][C:4]=2[CH:3]=1.[CH3:22][C:23]([O:26][C:27]([N:29]1[CH2:35][C:34]2[CH:36]=[C:37](B(O)O)[CH:38]=[CH:39][C:33]=2[O:32][CH2:31][CH2:30]1)=[O:28])([CH3:25])[CH3:24].CCN(C(C)C)C(C)C.ClC(OCC(C)C)... | 1 |
[CH3:1][O:2][C:3]1[N:4]=[C:5]([CH3:12])[C:6]([C:9]([OH:11])=[O:10])=[N:7][CH:8]=1.[F:13][C:14]([F:18])([F:17])CO.ClC1N=C(C)C(C(OC)=O)=NC=1>>[CH3:12][C:5]1[C:6]([C:9]([OH:11])=[O:10])=[N:7][CH:8]=[C:3]([O:2][CH2:1][C:14]([F:18])([F:17])[F:13])[N:4]=1 | 2 |
C(O[C:4]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11]1[N:16]2[CH:17]=[N:18][CH:19]=[C:15]2[CH:14]=[CH:13][CH:12]=1)=[O:5])C.[CH3:20][NH2:21]>C(O)CCC>[CH3:20][NH:21][C:4]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11]1[N:16]2[CH:17]=[N:18][CH:19]=[C:15]2[CH:14]=[CH:13][CH:12]=1)=[O:5] | 1 |
SCC(=O)O.ClC=1C=C(C=C(C1CC1=NNC(C(=C1)C(C)C)=O)Cl)N1N=C(C(NC1=O)=O)C(=O)O>>ClC=1C=C(C=C(C1CC1=NNC(C(=C1)C(C)C)=O)Cl)N1N=CC(NC1=O)=O | 3 |
[CH3:1][C:2]1[O:3][C:4]2[C:9]([C:10](=[O:12])[CH:11]=1)=[CH:8][CH:7]=[CH:6][C:5]=2[CH:13]=O.O=[C:16]([CH3:25])[CH2:17][C:18]([O:20][CH:21]1[CH2:24][CH2:23][CH2:22]1)=[O:19].[NH2:26]/[C:27](/[CH3:31])=[CH:28]\[C:29]#[N:30].C(O)(=O)C>CC(O)C>[C:29]([C:28]1[CH:13]([C:5]2[CH:6]=[CH:7][CH:8]=[C:9]3[C:4]=2[O:3][C:2]([CH3:1])=... | 1 |
C(C1=CC=CC=C1)(=O)C=1C(N(C(N(C1CBr)C)=O)C)=O>CCN(CC)CC.O1CCOCC1.C[SiH](N([Si](C)(C)C)C)C>CN1C(N(C(C=2C1=CNC2C2=CC=CC=C2)=O)C)=O | 3 |
C(CCCC)S(=O)(=O)N.ClC1=C(OC2=C(C=CC(=C2)OCCOC)/C=C/C(=O)O)C=CC(=C1)C(F)(F)F>>ClC1=C(OC2=C(C=CC(=C2)OCCOC)/C=C/C(=O)NS(=O)(=O)CCCCC)C=CC(=C1)C(F)(F)F | 5 |
[C:1]1([CH:7]([N:9]2[C:13]([C:14]([NH2:16])=O)=[CH:12][N:11]=[CH:10]2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.P(Cl)(Cl)(Cl)=O>N1C=CC=CC=1>[C:1]1([CH:7]([N:9]2[C:13]([C:14]#[N:16])=[CH:12][N:11]=[CH:10]2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
BrC1(C(=C(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)OC>Br>BrC1(C(=C(C(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)O | 3 |
FC1=C(C=CC=C1)[C@@]12N=C(SC[C@@H]1C[C@@H](C2)O)NC(OC(C)(C)C)=O>>FC1=C(C=CC=C1)[C@@]12N=C(SC[C@@H]1C[C@H](C2)F)NC(OC(C)(C)C)=O | 5 |
Cl.[NH2:2][C:3]1[CH:4]=[CH:5][C:6]([C@H:9]2[CH2:14][CH2:13][C@H:12]([CH2:15][C:16]([O:18][CH3:19])=[O:17])[CH2:11][CH2:10]2)=[N:7][CH:8]=1.C(N(CC)CC)C.Cl[C:28](=[O:33])[C:29]([O:31][CH3:32])=[O:30]>C(Cl)Cl>[CH3:19][O:18][C:16](=[O:17])[CH2:15][C@H:12]1[CH2:11][CH2:10][C@H:9]([C:6]2[N:7]=[CH:8][C:3]([NH:2][C:28](=[O:33]... | 1 |
C(=O)OO.CN1N=NN=C1S(=O)(=O)CCCCS(=O)C1=NN=NN1C>O(O[H])[H].O.C(=O)O.S([O-])(O)=O.[Na+]>CN1N=NN=C1S(=O)(=O)CCCCS(=O)(=O)C1=NN=NN1C | 3 |
ClC=1C=CC=C2C(=CN(C12)C)CNC.O=C1CCC=2C=C(C=NC2N1)/C=C/C(=O)O>N(C)(C)C=O.CCN(CC)CC.O.ON1N=NC2=C1C=CC=C2.CCN=C=NCCCN(C)C>ClC=1C=CC=C2C(=CN(C12)C)CN(C(\C=C\C=1C=NC=2NC(CCC2C1)=O)=O)C | 3 |
CC1(OC[C@@H](O1)COC(CCCCCCCCCCCCCCCCC)=O)C>O.C(C)(=O)O>O[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)CO | 3 |
CN(CC1=CC(=C(C=C1)[N+](=O)[O-])C)C>CCO[H].[HH].[Pd]>CN(C)CC1=CC(=C(N)C=C1)C | 3 |
O=C1C2C(=CC=CC=2)C(=O)[N:3]1[C:12]1[CH:17]=[CH:16][C:15]([S:18]([N:21]([CH3:23])[CH3:22])(=[O:20])=[O:19])=[CH:14][C:13]=1[O:24][CH3:25].O.NN>CO>[NH2:3][C:12]1[CH:17]=[CH:16][C:15]([S:18]([N:21]([CH3:22])[CH3:23])(=[O:19])=[O:20])=[CH:14][C:13]=1[O:24][CH3:25] | 1 |
[CH3:1][N:2]1[C:7](=[O:8])[C:6]([NH:9][C:10]2[CH:15]=[CH:14][C:13]([N:16]3[CH2:21][CH2:20][N:19]([CH:22]4[CH2:25][O:24][CH2:23]4)[CH2:18][CH2:17]3)=[CH:12][N:11]=2)=[CH:5][C:4]([C:26]2[C:31]([CH:32]=[O:33])=[C:30]([N:34]3[CH2:46][CH2:45][N:37]4[C:38]5[CH2:39][CH2:40][CH2:41][CH2:42][C:43]=5[CH:44]=[C:36]4[C:35]3=[O:47]... | 1 |
C(=O)([O-])[O-:2].[K+].[K+].[C:7]([C:10]1[CH:16]=[CH:15][CH:14]=[CH:13][C:11]=1[NH2:12])(=[O:9])[NH2:8].[CH3:17][O:18][C:19]1[CH:20]=[C:21]([CH:34]=[CH:35][C:36]=1[O:37][CH3:38])[C:22]([N:24]1[CH2:29][CH2:28][N:27]([CH2:30][C:31]([Cl:33])=[O:32])[CH2:26][CH2:25]1)=[O:23].Cl.Cl.C(O)C>O.CC(C)=O.CC(C)=O>[OH2:2].[ClH:33].[... | 1 |
I[C:2]1[CH:27]=[CH:26][C:5]2[NH:6][C:7]([C@@H:9]3[CH2:13][C@H:12]([CH3:14])[CH2:11][N:10]3[C:15]([C@@H:17]([NH:21][C:22](=[O:25])[O:23][CH3:24])[CH:18]([CH3:20])[CH3:19])=[O:16])=[N:8][C:4]=2[CH:3]=1.I[C:29]1[N:30]=[C:31]([C@@H:34]2[CH2:38][C@H:37]([CH3:39])[CH2:36][N:35]2[C:40](=[O:50])[C@@H:41]([NH:45][C:46](=[O:49])... | 1 |
[NH:1](C(OCC1C=CC=CC=1)=O)[C@H:2]([C:8]([NH:10][C@H:11]([C:29]([NH:31][C@H:32]([C:37]([OH:39])=[O:38])[CH2:33][CH:34]([CH3:36])[CH3:35])=[O:30])[CH2:12][CH2:13][CH2:14][NH:15][C:16](=[NH:28])[NH:17][S:18]([C:21]1[CH:27]=[CH:26][C:24]([CH3:25])=[CH:23][CH:22]=1)(=[O:20])=[O:19])=[O:9])[CH2:3][CH2:4][C:5](=[O:7])[NH2:6].... | 1 |
[ClH:1].[CH3:2][CH:3]1[CH2:16][CH:15]2[C:10]([NH2:17])([CH2:11][CH:12]=[CH:13][CH2:14]2)[C:9]2[C:4]1=[CH:5][CH:6]=[CH:7][CH:8]=2.[H-].[Al+3].[Li+].[H-].[H-].[H-].Cl.[CH3:25]COCC>>[ClH:1].[CH3:25][NH:17][C:10]12[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[CH:3]([CH3:2])[CH2:16][CH:15]1[CH2:14][CH:13]=[CH:12][CH2:11]2 | 1 |
C(C)(=O)C=1C=C(C(=O)N(C)C)C=CC1>BrBr.ClCCl>BrCC(=O)C=1C=C(C(=O)N(C)C)C=CC1 | 3 |
C1C=CC(S(N(S(C2C=CC=CC=2)(=O)=O)[F:11])(=O)=O)=CC=1.[H-].[Na+].[CH2:23]1[S:31](=[O:33])(=[O:32])[O:30][CH2:29][CH2:28][O:27][S:24]1(=[O:26])=[O:25].C(Cl)Cl>O1CCCC1.C(#N)C>[F:11][CH:23]1[S:24](=[O:25])(=[O:26])[O:27][CH2:28][CH2:29][O:30][S:31]1(=[O:33])=[O:32] | 1 |
[CH3:1][O:2][C:3](=[O:38])[NH:4][C@H:5]([C:9]([N:11]1[CH2:15][C@@H:14]([O:16][CH3:17])[CH2:13][C@H:12]1[C:18]1[NH:19][CH:20]=[C:21]([C:23]2[CH:28]=[CH:27][C:26](B3OC(C)(C)C(C)(C)O3)=[CH:25][CH:24]=2)[N:22]=1)=[O:10])[CH:6]([CH3:8])[CH3:7].[C:39]([O:43][C:44]([N:46]1[CH2:51][CH2:50][N:49]([C:52]2[CH:57]=[CH:56][C:55]([C... | 1 |
CC=1C=[N+](C=C(C1)C)[O-]>BrBr.C(C)(=O)O.C(C)(=O)[O-].C(C)(=O)[O-].C(C)(=O)[O-].C(C)(=O)[O-].[Pb+4]>BrC1=C(C=[N+](C=C1C)[O-])C | 3 |
OC1=CC=NC=2NN=NC21.ClC1=C(OCC(=O)O)C=CC(=C1)C1=NNC(CC1)=O.O(C1=CC=CC=C1)C[C@H](CNC1CCNCC1)O>>ClC=1C=C(C=CC1OCC(=O)N1CCC(CC1)NC[C@@H](COC1=CC=CC=C1)O)C=1CCC(NN1)=O | 5 |
[F:1][C:2]1[CH:3]=[C:4]([CH:22]=[CH:23][CH:24]=1)[CH2:5][O:6][C:7]1[CH:8]=[C:9]2[C:14](=[CH:15][CH:16]=1)[C:13](=[O:17])[N:12]([CH:18]([CH3:21])[CH2:19][OH:20])[CH2:11][CH2:10]2.[H-].[Na+].[CH3:27]I.O>CN(C=O)C>[F:1][C:2]1[CH:3]=[C:4]([CH:22]=[CH:23][CH:24]=1)[CH2:5][O:6][C:7]1[CH:8]=[C:9]2[C:14](=[CH:15][CH:16]=1)[C:13... | 1 |
[F:1][C:2]1[CH:11]=[CH:10][C:9]2[CH:8]=[N:7][CH:6]=[CH:5][C:4]=2[C:3]=1[NH2:12].[F:13][C:14]([F:27])([F:26])[O:15][C:16]1[CH:25]=[CH:24][C:19]([CH2:20][N:21]=[C:22]=[O:23])=[CH:18][CH:17]=1>>[F:1][C:2]1[C:3]([NH:12][C:22]([NH:21][CH2:20][C:19]2[CH:18]=[CH:17][C:16]([O:15][C:14]([F:13])([F:27])[F:26])=[CH:25][CH:24]=2)=... | 1 |
NC1=NC=CC=C1.COC=1C=2CC3=C(C(N(C3)[C@H](C(=O)O)CC3CCCCC3)=O)OC2C=CC1>>C1(CCCCC1)C[C@@H](C(=O)NC1=NC=CC=C1)N1C(C2=C(C1)CC=1C(=CC=CC1O2)OC)=O | 5 |
OC1=CC=C2C=CC(=NC2=C1)C.O1C[C@H]1C>>CC1=NC2=CC(=CC=C2C=C1)OC[C@@H](C)O | 5 |
C(C)OC(C=C1CCN(CC1)C(=O)OCC1=CC=CC=C1)=O>[HH].[Pt](=O)=O>C(C)OC(CC1CCN(CC1)C(=O)OCC1=CC=CC=C1)=O | 3 |
BrCC(=O)OCC.OC1=CC=C2C=CNC2=C1>C([O-])([O-])=O.[K+].[K+].CC(=O)C>N1C=CC2=CC=C(C=C12)OCC(=O)OCC | 3 |
[H-].[Na+].CN(C=O)C.[OH:8][C:9]1[CH:10]=[C:11]2[C:16](=[CH:17][CH:18]=1)[CH:15]=[C:14]([C:19]([C:24]1[N:25]=[CH:26][N:27](C(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[CH:28]=1)([OH:23])[CH:20]([CH3:22])[CH3:21])[CH:13]=[CH:12]2.[C:48]([O:54][CH2:55]I)(=[O:53])[C:49]([CH3:52])([CH3:51])[CH3:50]>C(OCC)(=O)C.O>[CH3:50][C:49]([... | 1 |
FC1=C(C=CC=C1F)C1=NC=2C(C=NN(C2)C(C(=O)OCCC(=O)O)C2=CC(=NO2)C2=C(C=C(C=C2)OCCC)C(F)(F)F)=N1>>[Na+].FC1=C(C=CC=C1F)C1=NC=2C(C=NN(C2)C(C(=O)OCCC(=O)[O-])C2=CC(=NO2)C2=C(C=C(C=C2)OCCC)C(F)(F)F)=N1 | 5 |
BrC1=C(C=CC=C1)CC(C(C)C)O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>BrC1=C(C=CC=C1)CC(C(C)C)=O | 3 |
CC(C(=O)OCN1C=NC2=CC(=CC(=C2C1=O)OC[C@@H]1N(CCC1)C(=O)OC(C)(C)C)OC)(C)C>>COC1=CC(=C2C(NC=NC2=C1)=O)OC[C@@H]1N(CCC1)C(=O)OC(C)(C)C | 5 |
ClC=1C=CC(=C2C=NN(C12)COCC[Si](C)(C)C)C1=NN(N=C1)CC1CC1>O1CCOCC1.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C1(CC1)CN1N=CC(=N1)C1... | 3 |
CO[C:3]([C:5]1[O:9][N:8]=[C:7]([C:10]2[CH:15]=[CH:14][C:13]([CH2:16][CH:17]([C:34]([O:36]C(C)(C)C)=[O:35])[NH:18][C:19]([C:21]3[CH:22]=[C:23]([C:27]4[CH:32]=[CH:31][C:30]([CH3:33])=[CH:29][CH:28]=4)[CH:24]=[CH:25][CH:26]=3)=[O:20])=[CH:12][C:11]=2[F:41])[N:6]=1)=[O:4].C(OC(=O)[CH:48]([NH:61][C:62]([C:64]1[CH:65]=[C:66]... | 1 |
C(CC)OC1=CC=C(N=N1)N.BrCC(=O)C1=CC=C(C=C1)OCCOC>CCO[H]>COCCOC1=CC=C(C=C1)C=1N=C2N(N=C(C=C2)OCCC)C1 | 3 |
[Cl:1][O-].[Na+].[OH:4][C:5]1[CH:10]=[C:9]([C:11]([OH:13])=[O:12])[N:8]=[C:7]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=2)[N:6]=1.Cl.S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+].[OH-].[Na+]>O>[Cl:1][C:10]1[C:5]([OH:4])=[N:6][C:7]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=2)=[N:8][C:9]=1[C:11]([OH:13])=[O:12] | 2 |
[NH2:1][C:2]1[C:7]([C:8]2[CH:13]=[CH:12][C:11]([F:14])=[CH:10][CH:9]=2)=[CH:6][C:5]([C:15]([O:17][C@@H:18]([C:20]2[O:24][N:23]=[C:22]([CH3:25])[N:21]=2)[CH3:19])=[O:16])=[CH:4][C:3]=1[OH:26].[C:27](O)(=O)[CH:28]([CH3:30])[CH3:29].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.ClC(Cl)(Cl)C#N>C(#N)C>[F:14][C:11]1[CH:12]=[CH:13][... | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[O:14][CH2:13][CH2:12][C:11]3[S:10][C:9]([C:15]4[N:16]([CH:20]([CH3:22])[CH3:21])[N:17]=[CH:18][N:19]=4)=[N:8][C:7]=3[C:6]=2[CH:23]=1.[N:24]1([C:29]2[CH:34]=[CH:33][C:32](B3OC(C)(C)C(C)(C)O3)=[CH:31][N:30]=2)[CH2:28][CH2:27][CH2:26][CH2:25]1>>[CH:20]([N:16]1[C:15]([C:9]2[S:10][C:11]3[CH2:12][... | 1 |
BrC1=C2CN(CC2=CC=C1)C(=O)OC(C)(C)C>>CC1(OB(OC1(C)C)C1=C2CN(CC2=CC=C1)C(=O)OC(C)(C)C)C | 5 |
CC1([C@@H](C(CCC1)=C)C=C)C>ClCCl.ClC=1C=C(C(=O)OO)C=CC1.C(O)([O-])=O.[Na+].[O-]S(=O)[O-].[Na+].[Na+]>CC1([C@@H](C2(CO2)CCC1)C=C)C | 3 |
COC(C1=CN=C(C=C1)OC1=CC=C(C=C1)C[C@@H](CO)NC[C@H](O)C1=CC(=CC=C1)Cl)=O>>Cl.Cl.COC(C1=CN=C(C=C1)OC1=CC=C(C=C1)C[C@@H](CO)NC[C@H](O)C1=CC(=CC=C1)Cl)=O | 5 |
[Cl:1][C:2]1[CH:7]=[C:6](Cl)[C:5]([N+:9]([O-:11])=[O:10])=[CH:4][N:3]=1.C(N(C(C)C)CC)(C)C.[C:21]([O:25][C:26]([N:28]1[CH2:33][CH2:32][CH:31]([CH2:34][NH2:35])[CH2:30][CH2:29]1)=[O:27])([CH3:24])([CH3:23])[CH3:22]>CCO.CC(N(C)C)=O>[C:21]([O:25][C:26]([N:28]1[CH2:33][CH2:32][CH:31]([CH2:34][NH:35][C:6]2[C:5]([N+:9]([O-:11... | 1 |
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