smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC1=C(C#N)C=CC(=C1C)C1[C@@]([C@@H]2[C@H](CCN2C1=O)O[Si](C)(C)C(C)(C)C)(C(F)(F)F)O>>ClC1=C(C#N)C=CC(=C1C)C1[C@@]([C@@H]2[C@H](CCN2C1=O)O)(C(F)(F)F)O | 5 |
[H-].[Na+].[CH3:3][C:4]1[CH:8]=[CH:7][NH:6][N:5]=1.[Br:9][C:10]1[CH:15]=[C:14](F)[CH:13]=[CH:12][C:11]=1[C:17]([N:19]1[C:25]2[CH:26]=[CH:27][CH:28]=[CH:29][C:24]=2[NH:23][C:22]2[N:30]=[CH:31][CH:32]=[CH:33][C:21]=2[CH2:20]1)=[O:18]>CCCCCC>[Br:9][C:10]1[CH:15]=[C:14]([N:6]2[CH:7]=[CH:8][C:4]([CH3:3])=[N:5]2)[CH:13]=[CH:... | 1 |
[Si](C)(C)(C(C)(C)C)OC1(CC1)C1=NC=C(C=C1)C(F)(F)F>Cl.O1CCOCC1>FC(C=1C=CC(=NC1)C1(CC1)O)(F)F | 3 |
C1(=CC=CC=C1)C1(CCN(CC1)C(=O)OC(C)(C)C)COC(C)C1=CC(=CC2=CN(N=C12)COCC[Si](C)(C)C)C(F)(F)F>>C1(=CC=CC=C1)C1(CCNCC1)COC(C)C=1C=C(C=C2C=NNC12)C(F)(F)F | 5 |
C(C1=CC=CC=C1)OC(NCCNC(C[C@H](CCCNC(=O)[C@@H]1CC2=C(C=CC(C=3C=CC(=C(C[C@@H](C(N[C@H](C(N1CC)=O)CCCNC(=O)OC(C)(C)C)=O)NC(=O)OC(C)(C)C)C3)O)=C2)O)NC(=O)OCC2=CC=CC=C2)=O)=O>>C(C)(C)(C)OC(NCCC[C@H]1C(N([C@@H](CC2=C(C=CC(C=3C=CC(=C(C[C@@H](C(N1)=O)NC(=O)OC(C)(C)C)C3)O)=C2)O)C(=O)NCCC[C@@H](CC(=O)NCCN)N)CC)=O)=O | 5 |
ClCC(=O)Cl.ClC=1C=C(C=CC1)C1=CN=C2N1N=C(C=C2)N[C@@H]2CC[C@H](CC2)N>ClCCl.c1ccncc1>ClCC(=O)N[C@@H]1CC[C@H](CC1)NC=1C=CC=2N(N1)C(=CN2)C2=CC(=CC=C2)Cl | 3 |
C([O:3][C:4](=[O:31])[CH2:5][S:6][C:7]1[S:11][C:10]([NH:12][C:13]([N:15]([C:21]2[CH:26]=[CH:25][CH:24]=[C:23]([NH:27][C:28](=[O:30])[CH3:29])[CH:22]=2)[CH2:16][CH2:17][CH:18]([CH3:20])[CH3:19])=[O:14])=[N:9][CH:8]=1)C.C1(CN(C2C=CC(F)=C(F)C=2)C(=O)NC2SC=C(CC(O)=O)N=2)CCCC1.NC1C=C(NC(=O)C)C=CC=1.C(OC(=O)CSC1SC(N)=NC=1)C>... | 1 |
[CH3:1][S:2]([N:5]1[CH2:10][CH2:9][N:8](C(OC(C)(C)C)=O)[CH2:7][CH2:6]1)(=[O:4])=[O:3].FC(F)(F)C(O)=O>ClCCl>[CH3:1][S:2]([N:5]1[CH2:10][CH2:9][NH:8][CH2:7][CH2:6]1)(=[O:4])=[O:3] | 1 |
[NH2:1][C:2]1[C:3]([C:12]([NH:14][C@H:15]([C:22]([O:24][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)=[O:23])[CH2:16][C:17]([O:19][CH2:20][CH3:21])=[O:18])=[O:13])=[CH:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2.[N:32]([C:35]1[C:40]([CH3:41])=[CH:39][C:38]([CH3:42])=[CH:37][C:36]=1[CH3:43])=[C:33]=[O... | 2 |
IC1=CC(=C(NCC2=CC3=C(OC(CO3)C3=CC=C(C=C3)OC)C=C2)C=C1)[N+](=O)[O-]>O.[Fe].CCO[H].[Cl-].[NH4+]>IC=1C=C(C(=CC1)NCC1=CC2=C(OC(CO2)C2=CC=C(C=C2)OC)C=C1)N | 3 |
[CH2:1]1[C:13]2[NH:12][C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[C:5]=2[CH2:4][C@@H:3]([C:14](OC)=[O:15])[NH:2]1.[BH4-].[Na+]>C(O)C>[OH:15][CH2:14][C@@H:3]1[CH2:4][C:5]2[C:6]3[C:11](=[CH:10][CH:9]=[CH:8][CH:7]=3)[NH:12][C:13]=2[CH2:1][NH:2]1 | 1 |
Cl.N1CCC2(CC1)OC1=CC=CC=C1C(C2)=O>CO[H].[Na+].[BH4-].CCO[H].[HH].[Pd]C>N1CCC2(CC1)OC1=C(CC2)C=CC=C1 | 3 |
[C:1]([CH2:4][CH2:5][CH2:6][CH2:7][C:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[N:10]([C:17]2[CH:18]=[N:19][CH:20]=[CH:21][CH:22]=2)[CH:9]=1)([OH:3])=[O:2].S(=O)(=O)(O)O.[CH3:28]O>>[CH3:28][O:2][C:1]([CH2:4][CH2:5][CH2:6][CH2:7][C:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[N:10]([C:17]2[CH:18]=[N:19][CH... | 1 |
N1=CSC2=NC=CC=C21.COC1=C(C=CC=C1)C=NS(=O)(=O)C1=CC2=C(OCCCO2)C=C1>C1(=CC=CC=C1)C.C1CCCO1.C(CCC)[Li]>COC1=C(C=CC=C1)C(NS(=O)(=O)C1=CC2=C(OCCCO2)C=C1)C=1SC2=NC=CC=C2N1 | 3 |
[C:1]([O:5][C:6](=[O:31])[CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[C:10]([N:14]2[CH2:30][CH2:29][C:17]3([NH:21][C:20](=[O:22])[N:19]([CH2:23][CH:24]4[CH2:27][CH2:26][CH2:25]4)[C:18]3=[O:28])[CH2:16][CH2:15]2)[CH:9]=1)([CH3:4])([CH3:3])[CH3:2].[F:32][C:33]([F:48])([F:47])[C:34]1[CH:39]=[CH:38][C:37]([CH2:40][CH2:41]OS(C)(=O)... | 2 |
C(C1=CC=CC=C1)(=O)Cl.CN1C[C@H]([C@@H](C1)[N+](=O)[O-])C1=CC=C(N)C=C1>ClCCl.C(C)(C)N(C(C)C)CC>CN1C[C@H]([C@@H](C1)[N+](=O)[O-])C1=CC=C(C=C1)NC(C1=CC=CC=C1)=O | 3 |
ClC1=NC=CC(=C1)C1=CC=C(C=C1)C(F)(F)F.NC=1C=CC=C2CCC(CC12)O>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>FC(C1=CC=C(C=C1)C1=CC(=NC=C1)NC=1C=CC=C2CCC(CC12)O)(F)F | 3 |
[CH3:1][N:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([C:15]([O:17][CH3:18])=[O:16])[C:10]=2[N+:12]([O-])=O)[CH:5]=[CH:4][CH2:3]1>CO.[Pd]>[NH2:12][C:10]1[C:9]([C:15]([O:17][CH3:18])=[O:16])=[CH:8][CH:7]=[C:6]2[C:11]=1[N:2]([CH3:1])[CH2:3][CH2:4][CH2:5]2 | 1 |
BrC1=CC(=C(C=C1F)N)[N+](=O)[O-].O1CC(C1)O>O.C1CCCO1.[H-].[Na+]>BrC1=CC(=C(N)C=C1OC1COC1)[N+](=O)[O-] | 3 |
Br[C:2]1[C:7]2[N:8]([CH2:11][C:12]([O:14][CH3:15])=[O:13])[CH:9]=[N:10][C:6]=2[CH:5]=[CH:4][CH:3]=1.C([Sn](CCCC)(CCCC)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][N:22]=1)CCC>CN(C=O)C.[Cu]=O>[N:22]1[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=1[C:2]1[C:7]2[N:8]([CH2:11][C:12]([O:14][CH3:15])=[O:13])[CH:9]=[N:10][C:6]=2[CH:5]=[CH:4][C... | 2 |
[N+:1]([C:4]1[CH:5]=[C:6]([OH:19])[CH:7]=[CH:8][C:9]=1/[CH:10]=[CH:11]/[C:12]1[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=1)([O-])=O.[Cl-].[NH4+]>CC(C)=O.O.[Zn]>[NH2:1][C:4]1[CH:5]=[C:6]([OH:19])[CH:7]=[CH:8][C:9]=1/[CH:10]=[CH:11]/[C:12]1[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=1 | 1 |
ClC1=C(C(=CC=C1)F)CCCO>ClCCl.C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl>ClC1=C(C(=CC=C1)F)CCC=O | 3 |
FC(C1=NN(C=C1NC(=O)C=1C=NN2C1N=C(C=C2)N2CCOCC2)C=2C=NC(=NC2)N2CCN(CC2)C(=O)OC(C)(C)C)F>>FC(C1=NN(C=C1NC(=O)C=1C=NN2C1N=C(C=C2)N2CCOCC2)C=2C=NC(=NC2)N2CCNCC2)F | 5 |
[CH3:1][CH:2]([C:8]([O:10]CC)=O)[C:3]([O:5][CH2:6][CH3:7])=[O:4].N1C=CC=CC=1.[Cl:19][C:20]1[C:26]([F:27])=[CH:25][CH:24]=[CH:23][C:21]=1[NH2:22]>>[Cl:19][C:20]1[C:26]([F:27])=[CH:25][CH:24]=[CH:23][C:21]=1[NH:22][C:8](=[O:10])[CH:2]([CH3:1])[C:3]([O:5][CH2:6][CH3:7])=[O:4] | 1 |
COC=1C=C(N)C=CC1OC.ClC=1C=CC=2N(N1)C(=CN2)C2=CC=1C=NC=C(C1S2)O>>COC=1C=C(C=CC1OC)NC=1C=CC=2N(N1)C(=CN2)C2=CC=1C=NC=C(C1S2)O | 5 |
OC1=C(C=O)C(=CC=C1)OCC1=CC=C(C=C1)OC.IC1CN(C1)C1=NC=CC(=C1)C(=O)OC>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(=O)C1=C(OC2CN(C2)C2=NC=CC(=C2)C(=O)OC)C=CC=C1OCC1=CC=C(C=C1)OC | 3 |
Cl[C:2]1[C:11]2=[N:12][N:13](CC3C=CC(OC)=CC=3)[CH:14]=[C:10]2[C:9]2[CH:8]=[C:7]([O:24][CH3:25])[CH:6]=[CH:5][C:4]=2[N:3]=1.[CH3:26][C:27]1[CH:33]=[C:32]([N:34]2[CH2:39][CH2:38][O:37][CH2:36][CH2:35]2)[CH:31]=[CH:30][C:28]=1[NH2:29].Cl>CO.O1CCOCC1>[CH3:25][O:24][C:7]1[CH:6]=[CH:5][C:4]2[N:3]=[C:2]([NH:29][C:28]3[CH:30]=... | 2 |
ClC1=CC(=C2CC(CC2=C1)(C(=O)OC)C(=O)OC)F>Cl>ClC1=CC(=C2CC(CC2=C1)C(=O)O)F | 3 |
C(OCC)(OCC)(OCC)C.Cl.NC=1C=C(C(=O)OC)C=C(C1O)O>>OC1=CC(=CC=2N=C(OC21)C)C(=O)OC | 3 |
[CH3:1][N:2]1[C:7]([CH3:8])=[C:6]([N+:9]([O-:11])=[O:10])[C:5](=[O:12])[N:4]([CH2:13][CH2:14][CH2:15][O:16][CH:17]2[CH2:22][CH2:21][CH2:20][CH2:19][O:18]2)[C:3]1=[O:23].[CH3:24][N:25]([CH:27](OC)OC)[CH3:26]>CN(C=O)C>[CH3:24][N:25]([CH3:27])[CH:26]=[CH:8][C:7]1[N:2]([CH3:1])[C:3](=[O:23])[N:4]([CH2:13][CH2:14][CH2:15][O... | 1 |
C1(CCC(=O)O1)=O.COC1=C(C=CC=C1)C>ClCCl.[Al](Cl)(Cl)Cl.ClC(C(Cl)Cl)Cl>COC1=C(C=C(C=C1)C(C(=O)O)CC=O)C | 3 |
C1(CCCCC1)N(C1CCN(CC1)C(=O)OC(C)(C)C)C1=CC=C(C=C1)OC>Cl.O1CCOCC1>C1(CCCCC1)N(C1CCNCC1)C1=CC=C(C=C1)OC | 3 |
FC=1C=C(C#N)C=CC1CBr.ClC1=CC=C(C=C1)S(=O)(=O)N[C@@H](C(=O)N)CCC(F)(F)F>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC1=CC=C(C=C1)S(=O)(=O)N([C@@H](C(=O)N)CCC(F)(F)F)CC1=C(C=C(C=C1)C1=NOC=N1)F | 3 |
Br[C:2]1[CH:10]=[CH:9][C:8]2[C:4](=[CH:5][NH:6][N:7]=2)[CH:3]=1.[Li]CCCC.CN([CH:19]=[O:20])C.O>C1COCC1.CCCCCC>[N:7]1[NH:6][CH:5]=[C:4]2[C:8]=1[CH:9]=[CH:10][C:2]([CH:19]=[O:20])=[CH:3]2 | 1 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.Cl.N1C=NC(=C1)CC(=O)O>>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1C=NC(=C1)CC(=O)O | 5 |
COC1=CC=C(CN2N=CC3=C(C2=O)C(=NN3C(C)CCOCC(N3CCN(CC3)C3=NC=C(C=N3)C(F)(F)F)=O)C(F)(F)F)C=C1>C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+].FC(S(=O)(=O)O)(F)F>O=C(COCCC(C)N1N=C(C2=C1C=NNC2=O)C(F)(F)F)N2CCN(CC2)C2=NC=C(C=N2)C(F)(F)F | 3 |
CC=1C=C(C=C(C(=O)O)C1)C(=O)N(CCC)CCC.N[C@H]([C@@H](CNCC1=CC(=CC=C1)OC)O)CC1=CC(=CC(=C1)F)F>>FC=1C=C(C[C@@H]([C@@H](CNCC2=CC(=CC=C2)OC)O)NC(C2=CC(C(=O)N(CCC)CCC)=CC(=C2)C)=O)C=C(C1)F | 5 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][CH2:9][CH2:10][CH2:11][C:12]([OH:14])=O)=[CH:4][CH:3]=1.[O:15]1[C:19]2[CH:20]=[CH:21][CH:22]=[C:23]([CH2:24][NH:25][CH3:26])[C:18]=2[O:17][CH2:16]1>>[O:15]1[C:19]2[CH:20]=[CH:21][CH:22]=[C:23]([CH2:24][N:25]([CH3:26])[C:12](=[O:14])[CH2:11][CH2:10][CH2:9][S:8][C:5]3[CH:4]=[CH:3][C:2... | 2 |
[NH2:1][CH2:2][CH2:3][CH2:4][C:5]([OH:7])=O.[P:8]([OH:11])([OH:10])[OH:9].P(Cl)(Cl)Cl.C>C1(OC2C=CC=CC=2)C=CC=CC=1.CO.C1(C)C=CC=CC=1.O>[CH2:3]([CH2:2][NH2:1])[CH2:4][C:5]([P:8]([OH:11])([OH:10])=[O:9])([P:8]([OH:11])([OH:10])=[O:9])[OH:7] | 1 |
[NH2:1][C:2]1[N:7]=[C:6](Cl)[N:5]=[C:4]([O:9][CH2:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])([F:22])[F:21])[CH:15]=2)=[O:12])[N:3]=1.[CH3:24][S-:25].[Na+]>C(Cl)Cl>[NH2:1][C:2]1[N:7]=[C:6]([S:25][CH3:24])[N:5]=[C:4]([O:9][CH2:10][C:11]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])(... | 1 |
[NH2:1][CH2:2][C@:3]1([CH2:18][OH:19])[O:7][C@@H:6]([N:8]2[CH:16]=[C:14]([CH3:15])[C:12](=[O:13])[NH:11][C:9]2=[O:10])[CH2:5][C@@H:4]1[OH:17].[C:20]([NH:23][CH2:24][C:25](O)=[O:26])(=[O:22])[CH3:21].[B-](F)(F)(F)F.CN(C(ON1C(=O)CCC1=O)=[N+](C)C)C.C(N(C(C)C)CC)(C)C>CN(C)C=O>[C:20]([NH:23][CH2:24][C:25]([NH:1][CH2:2][C@:3... | 1 |
P(Cl)(Cl)([Cl:3])=O.[C:6]([C:8]1[CH:9]=[CH:10][C:11]([CH3:15])=[N+:12]([O-])[CH:13]=1)#[N:7].C(N(CC)CC)C>ClCCl>[Cl:3][CH2:15][C:11]1[CH:10]=[CH:9][C:8]([C:6]#[N:7])=[CH:13][N:12]=1 | 1 |
C(C1=CC=CC=C1)N1C=C(C=C(C1=O)C(NC)=O)C(=O)OC1=C(C=C(C=C1Cl)Cl)Cl.Cl.C1(=CC=CC=C1)C1CC(C1)N>C1CCCO1.C1(=CC=NC=C1)N(C)C.CCN(CC)CC>C(C1=CC=CC=C1)N1C(C(=CC(=C1)C(=O)NC1CC(C1)C1=CC=CC=C1)C(=O)NC)=O | 3 |
ClC1=C(N)C=C(C=C1)[N+](=O)[O-]>[S-2].[Na+].[Na+].C(C)O.O>NC1=C(C=CC(=C1)[N+](=O)[O-])S | 3 |
C(C)OC(=O)C1=CN(C2=NC(=C(C=C2C1=O)CC1=C(C(=CC=C1)Cl)F)F)[C@@H](C(C)(C)C)CO>[OH-].[Na+]>ClC=1C(=C(CC=2C=C3C(C(=CN(C3=NC2O)[C@H](CO)C(C)(C)C)C(=O)O)=O)C=CC1)F | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([S:8](Cl)(=[O:10])=[O:9])[CH:5]=[CH:6][CH:7]=1.[CH3:12][NH2:13]>C1COCC1>[CH3:12][NH:13][S:8]([C:4]1[CH:5]=[CH:6][CH:7]=[C:2]([Br:1])[CH:3]=1)(=[O:10])=[O:9] | 1 |
CI.ClC(=CCSC1=CC(=C(C=C1)N(C(=O)NC(C1=C(C=CC=C1F)F)=O)C)F)Cl>[OH-].[Na+].CN1C(CCC1)=O>ClC(=CCSC1=CC(=C(C=C1)N(C(=O)N(C)C(C1=C(C=CC=C1F)F)=O)C)F)Cl | 3 |
C[O:2][C:3]([C:5]1[CH:6]=[C:7]([CH:23]=[CH:24][C:25]=1[C:26](OC)=[O:27])[O:8][CH2:9][CH:10]([NH:12][CH2:13][CH:14]([C:16]1[CH:21]=[CH:20][CH:19]=[C:18]([Cl:22])[CH:17]=1)[OH:15])[CH3:11])=O.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCCC1>[OH:2][CH2:3][C:5]1[CH:6]=[C:7]([CH:23]=[CH:24][C:25]=1[CH2:26][OH:27])[O:8][CH2:9][CH:10... | 1 |
FC1=C(OCC[C@H]2[C@H](C2)C2CCN(CC2)CC(=O)C2=CC=CC=C2)C=CC(=C1)S(=O)(=O)C>>FC1=C(OCC[C@H]2[C@H](C2)C2CCNCC2)C=CC(=C1)S(=O)(=O)C | 5 |
[F:1][C:2]1[CH:3]=[C:4]([C:10]2[CH:15]=[CH:14][C:13]([CH:16]([NH2:18])[CH3:17])=[CH:12][CH:11]=2)[C:5]([O:8][CH3:9])=[N:6][CH:7]=1.C(N(CC)CC)C.[CH3:26][N:27]1[CH:31]=[C:30]([S:32](Cl)(=[O:34])=[O:33])[C:29]([C:36]([F:39])([F:38])[F:37])=[N:28]1>ClCCl>[F:1][C:2]1[CH:3]=[C:4]([C:10]2[CH:15]=[CH:14][C:13]([CH:16]([NH:18][... | 1 |
ClC(COC(=O)Cl)(Cl)Cl.C(C)(C)(C)C=1C=C(N(N1)C1=CC(=C(C=C1)Cl)OCCOC1OCCCC1)N>[OH-].[Na+].C(C)(=O)OCC>ClC(COC(NC=1N(N=C(C1)C(C)(C)C)C1=CC(=C(C=C1)Cl)OCCOC1OCCCC1)=O)(Cl)Cl | 3 |
FCCN1C(CN(CC1)C1=CC=C(C(=O)OCC)C=C1)C>CO[H].[OH-].[Na+]>FCCN1C(CN(CC1)C1=CC=C(C(=O)O)C=C1)C | 3 |
COC(=O)C1(N(CCC1)N(C(CC1=NS(C2=C(N1)C=CC(=C2)NS(=O)(=O)C)(=O)=O)=O)CCC(C)(C)C)C>>CC(CCN1N2C(C(=C(C1=O)C1=NS(C3=C(N1)C=CC(=C3)NS(=O)(=O)C)(=O)=O)O)(CCC2)C)(C)C | 5 |
C1(=CC=CC=C1)C=1N=C2N(C=CC(=N2)N)C1.ClC1=C(N(N=C1C)C)C(=O)O>C(C)(=O)OCC.C(C)(C)N(C(C)C)CC>C1(=CC=CC=C1)C=1N=C2N(C=CC(=N2)NC(=O)C=2N(N=C(C2Cl)C)C)C1 | 3 |
BrC=1C=C(C=O)C=C(C1)[N+](=O)[O-]>>BrC=1C=C(C=C(C1)[N+](=O)[O-])C1=CN=CO1 | 5 |
[Cl:1][C:2]1[CH:19]=[C:18](I)[CH:17]=[C:16]([Cl:21])[C:3]=1[O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][C:10]1[O:14][N:13]=[C:12]([CH3:15])[CH:11]=1.C([Li])CCC.C[Si](C)(C)[N:29]1[CH2:33][CH2:32][CH2:31][C:30]1=O>CCOCC>[Cl:1][C:2]1[CH:19]=[C:18]([C:30]2[CH2:31][CH2:32][CH2:33][N:29]=2)[CH:17]=[C:16]([Cl:21])[C:3]=1[O:4][CH2... | 1 |
[F:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6](B3OC(C)(C)C(C)(C)O3)=[CH:7][N:8]2[C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])=[CH:4][CH:3]=1.Br[C:28]1[CH:29]=[CH:30][C:31]2[S:35](=[O:37])(=[O:36])[N:34]([CH2:38][CH2:39][OH:40])[CH:33]([CH3:41])[C:32]=2[CH:42]=1.C([O-])([O-])=O.[Cs+].[Cs+]>O1CCOCC1.O.C(OCC)(=O)C.C1C=CC... | 2 |
BrC1=C(C=CC(=C1)F)O.[K].FC(=C(F)F)B>O.C1CCCO1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].C(=O)([O-])[O-].[Cs+].[Cs+]>C(=C)C1=C(C=CC(=C1)F)O | 3 |
CC=1OC2=C(C1)C(=CC=C2C(=O)OC)\C=C\C(NC(C(F)(F)F)C2=CC(=CC=C2)C(F)(F)F)=O>C1CCCO1.[OH-].[Na+]>CC=1OC2=C(C1)C(=CC=C2C(=O)O)\C=C\C(NC(C(F)(F)F)C2=CC(=CC=C2)C(F)(F)F)=O | 3 |
[NH2:1][C:2]1[CH:7]=[C:6]([Br:8])[CH:5]=[CH:4][C:3]=1[OH:9].[C:10](N1C=CN=C1)(N1C=CN=C1)=[O:11].Cl>O1CCCC1>[Br:8][C:6]1[CH:5]=[CH:4][C:3]2[O:9][C:10](=[O:11])[NH:1][C:2]=2[CH:7]=1 | 2 |
C(C)(C)(C)OC(N(C)[C@H]1C[C@]23N(C1)[C@H]([C@H]([C@H]([C@H](CC2)OP(=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)C3)O)CC3=CC=C(C=C3)OC)=O>CO[H].[HH].[Pd]>C(C)(C)(C)OC(N(C)[C@H]1C[C@]23N(C1)[C@H]([C@H]([C@H]([C@H](CC2)OP(=O)(O)O)C3)O)CC3=CC=C(C=C3)OC)=O | 3 |
[Br:1][C:2]1[C:10]2[N:9]=[N:8][N:7]([CH2:11][C:12]([CH3:15])([CH3:14])[CH3:13])[C:6]=2[CH:5]=[CH:4][C:3]=1[O:16][C:17]1[C:22]([C:23](=[O:25])[CH3:24])=[CH:21][CH:20]=[CH:19][N:18]=1.[BH4-].[Na+]>CO>[Br:1][C:2]1[C:10]2[N:9]=[N:8][N:7]([CH2:11][C:12]([CH3:15])([CH3:14])[CH3:13])[C:6]=2[CH:5]=[CH:4][C:3]=1[O:16][C:17]1[C:... | 1 |
C(OC([NH:11][C:12]1[CH:17]=[CH:16][C:15]([CH:18]2[CH2:23][CH2:22][C:21](=[C:24]([CH3:30])[C:25]([O:27][CH2:28][CH3:29])=[O:26])[CH2:20][CH2:19]2)=[CH:14][C:13]=1[Cl:31])=O)C1C=CC=CC=1>C(OCC)(=O)C.[Pt]=O>[NH2:11][C:12]1[CH:17]=[CH:16][C:15]([C@H:18]2[CH2:19][CH2:20][C@H:21]([CH:24]([CH3:30])[C:25]([O:27][CH2:28][CH3:29]... | 1 |
C=O.[C:3](O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[F:17][CH:18]([F:52])[C:19]1[N:23]([C:24]2[N:29]=[C:28]([C:30]3[CH:35]=[CH:34][C:33]([N:36]4[CH2:41][CH2:40][NH:39][CH2:38][CH2:37]4)=[CH:32][CH:31]=3)[CH:27]=[C:26]([N:42]3[CH2:47][CH2:46][O:45][CH2:44][CH2:43]3)[N:25]=2)[C:22]2[CH:48]=[CH:49][CH:50]=[CH:51][C:21]=2[N:20]=1... | 2 |
C(CCCC)S(=O)(=O)N.ClC1=C(CN2N=C(C=C2CCC(=O)O)OC(C)C)C=CC(=C1)Cl>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.C1CCC2=NCCCN2CC1>ClC1=C(CN2N=C(C=C2CCC(=O)NS(=O)(=O)CCCCC)OC(C)C)C=CC(=C1)Cl | 3 |
S(=O)(=O)(N)N.C1(=CC=CC=C1)C(=O)C(=O)C1=CC=CC=C1>CO[H].Cl>C1(=CC=CC=C1)C1=NS(N=C1C1=CC=CC=C1)(=O)=O | 3 |
Cl.NC(CC#N)C1=CC(=C(C=C1)OC(F)(F)F)F.COC1=CC2=C(N(CC(N2)=O)C(=O)OC2=CC=C(C=C2)[N+](=O)[O-])N=C1>N(C)(C)C=O.CCN(CC)CC>C(#N)CC(C1=CC(=C(C=C1)OC(F)(F)F)F)NC(=O)N1C2=C(NC(C1)=O)C=C(C=N2)OC | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[C:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH:16]=1>CO.[Pd].[C]>[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[CH:11]1[CH2:12][CH2:13][NH:14][CH2:15][CH2:16]1 | 1 |
[CH2:1](Br)[CH3:2].[Br:4][C:5]1[S:19][C:8]2[S:9][CH2:10][CH2:11][C:12]3[C:13](=[N:14][NH:15][C:16](=[O:18])[CH:17]=3)[C:7]=2[CH:6]=1>>[Br:4][C:5]1[S:19][C:8]2[S:9][CH2:10][CH2:11][C:12]3[C:13](=[N:14][N:15]([CH2:1][CH3:2])[C:16](=[O:18])[CH:17]=3)[C:7]=2[CH:6]=1 | 1 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][C:10]=2[O:12][CH:13]2[CH2:18][CH2:17][N:16]([CH3:19])[CH2:15][CH2:14]2)[N:5]=[CH:4][N:3]=1.[CH3:20][C:21]1[CH:22]=[C:23]([CH:25]=[CH:26][C:27]=1[N:28]([CH3:35])[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][N:30]=1)[NH2:24]>>[ClH:1].[CH3:20][C:21]1[CH:22]=[C:23]([CH:25]=[CH:26][C:27... | 2 |
OCC1CCN(CC1)C(C(=O)OCC)C1=CC=CC=C1>>C(=O)C1CCN(CC1)C(C(=O)OCC)C1=CC=CC=C1 | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[N:15]=[C:14]([NH:16][CH2:17][CH2:18][CH2:19][O:20][CH3:21])[C:13]([C:22](=[S:24])[NH2:23])=[CH:12][N:11]=2)[CH:5]=[CH:6][C:7]=1[F:8].Br.Br[CH2:27][C:28]([C:30]1[CH:35]=[CH:34][N:33]=[CH:32][CH:31]=1)=O>CN(C=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[N:15]=[C:14]([NH:16][CH2:17][CH... | 2 |
COC(C1=CC=C(C=C1)F)=O.FC1(CCC(CC1)CC1=CNC2=NC=C(C=C21)C=2C(=NOC2C)C)F>>FC1(CCC(CC1)CC1=CN(C2=NC=C(C=C21)C=2C(=NOC2C)C)C2=CC=C(C(=O)OC)C=C2)F | 5 |
[N+](=O)([O-])C1=CC=C(CBr)C=C1.C1(=CCC2=CC=CC=C12)C(=O)O>>[N+](=O)([O-])C1=CC=C(COC(=O)C2CCC3=CC=CC=C23)C=C1 | 5 |
ClC1=NC=C(C(=N1)NC1(CCOCC1)CO)OCC1=CC=C(C=C1)OC>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>ClC1=NC=C(C(=N1)NC1(CCOCC1)CO)O | 3 |
[NH2:1][CH:2]1[CH2:11][CH:10]2[N:5]([CH2:6][CH2:7][C:8]3[CH:15]=[C:14]([O:16][CH3:17])[C:13]([O:18][CH3:19])=[CH:12][C:9]=32)[CH2:4][CH2:3]1.[F:20][C:21]1[CH:29]=[CH:28][C:24]([C:25]([Cl:27])=[O:26])=[CH:23][CH:22]=1>C1(C)C=CC=CC=1.[OH-].[Na+]>[ClH:27].[F:20][C:21]1[CH:29]=[CH:28][C:24]([C:25]([NH:1][CH:2]2[CH2:11][CH:... | 1 |
C(C1=CC=CC=C1)Br.[C@@H]1([C@H](O)[C@H](O)[C@@H](CO)O1)N1C=NC=2C(=O)NC(N)=NC12>CS(=O)C>Cl.NC=1NC(C=2N(C=NC2N1)CC1=CC=CC=C1)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([S:8]([O-:10])=[O:9])[CH:5]=[CH:6][CH:7]=1.[Na+].Br[C:13]1[CH:21]=[CH:20][C:19]2[N:18]([CH3:22])[C:17]3[CH2:23][CH:24]4[NH:28][CH:27]([C:16]=3[C:15]=2[C:14]=1[C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:26][CH2:25]4>>[Cl:1][C:2]1[CH:3]=[C:4]([S:8]([C:13]2[CH:21]=[CH:20][C:19]3[N... | 1 |
C(#N)C1=C(C=C(C=C1)F)C(F)(F)F.ClC=1C=C(C=C(C1)Cl)C1(CNCC1)C(F)(F)F>>ClC=1C=C(C=C(C1)Cl)C1(CN(CC1)C1=CC(=C(C#N)C=C1)C(F)(F)F)C(F)(F)F | 5 |
NC1=C(C=NN1C1=CC=C(C=C1)F)C(=O)NC[C@@](C(F)(F)F)(CO)O>ClCCl.c1ccncc1.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)OC[C@@](C(F)(F)F)(O)CNC(=O)C=1C=NN(C1N)C1=CC=C(C=C1)F | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[N:13]3[C:14]([CH:17]=[O:18])=[CH:15][N:16]=[C:12]3[CH2:11][CH2:10]2)=[CH:5][CH:4]=1)#[N:2].CC(=CC)C.Cl([O-])=[O:25].[Na+].O.P([O-])(O)(O)=O.[Na+]>C(O)(C)(C)C.O>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[N:13]3[C:14]([C:17]([OH:25])=[O:18])=[CH:15][N:16]=[C:12]3[CH2:11][CH2:10]2)=[CH:5... | 2 |
FCCCO.OC1=CC=C2CCC(C2=C1)=O>>FCCCOC1=CC=C2CCC(C2=C1)=O | 5 |
Cl.C[O:3][C:4]([C:6]1[CH:11]=[C:10]([Cl:12])[CH:9]=[CH:8][N:7]=1)=O.[CH3:13][NH2:14]>CO.O1CCCC1>[CH3:13][NH:14][C:4]([C:6]1[CH:11]=[C:10]([Cl:12])[CH:9]=[CH:8][N:7]=1)=[O:3] | 1 |
[CH2:1]([OH:13])[CH2:2][O:3][CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][OH:12].[C:14]1([CH3:24])[CH:19]=[CH:18][C:17]([S:20](Cl)(=[O:22])=[O:21])=[CH:16][CH:15]=1.[OH2:25].Cl>N1C=CC=CC=1>[S:20]([O:12][CH2:11][CH2:10][O:9][CH2:8][CH2:7][O:6][CH2:5][CH2:4][O:3][CH2:2][CH2:1][O:13][S:20]([C:17]1[CH:18]=[CH:19][... | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3](B(O)O)[CH:2]=1.C(N(CC)CC)C.[O:17]=[C:18]1[C:26]([C:27]#[N:28])=[C:25]([N:29]2[CH2:34][CH2:33][N:32]([C:35]([C:37]3[S:38][CH:39]=[CH:40][CH:41]=3)=[O:36])[CH2:31][CH2:30]2)[C:24]2[C:20](=[CH:21][S:22][CH:23]=2)[NH:19]1>CN(C=O)C.CC([O-])=O.CC([O-])=O.[Cu+2]>[O:17]=[C:18]1[C:26]([C:27]#[N:2... | 1 |
C(C)(=O)OC1=C(C(=O)NC2=C(C(=O)OC)C=C(C=C2)NC(C2=C(C=CC=C2)OC(C)=O)=O)C=CC=C1>O.CO[H].[OH-].[Na+].C(C)(=O)O>C(C=1C(O)=CC=CC1)(=O)NC1=C(C(=O)O)C=C(C=C1)NC(C=1C(O)=CC=CC1)=O | 3 |
[Cl:1][CH2:2][CH2:3][C:4](Cl)=[O:5].[CH3:7][O:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[O:15][CH3:16].[Cl-].[Al+3].[Cl-].[Cl-]>>[Cl:1][CH2:2][CH2:3][C:4]([C:12]1[CH:13]=[CH:14][C:9]([O:8][CH3:7])=[C:10]([O:15][CH3:16])[CH:11]=1)=[O:5] | 1 |
Br[C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=[O:5].[CH3:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]#[CH:19])=[CH:14][CH:13]=1>C(N(CC)CC)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I>[CH3:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]#[C:19][C:2]2[CH:9]=[CH:8][CH:... | 1 |
C(OC([C:6]1[C:7]([C:19]2[N:20](C(OC(C)(C)C)=O)[C:21]3[C:26]([CH:27]=2)=[CH:25][CH:24]=[CH:23][CH:22]=3)=[N:8][N:9](COCC[Si](C)(C)C)[CH:10]=1)=O)C.[C:35](C1C(I)=NN(C(OCC)=O)C=1)#[N:36]>>[NH:20]1[C:21]2[C:26](=[CH:25][CH:24]=[CH:23][CH:22]=2)[CH:27]=[C:19]1[C:7]1([C:35]#[N:36])[CH:6]=[CH:10][NH:9][NH:8]1 | 2 |
C(OC(=O)CC1OB(O)C2C=C(OC3SC(Br)=NN=3)C=C(C)C1=2)C.[CH2:25]([O:27][C:28](=[O:49])[CH2:29][CH:30]1[O:34][B:33]([OH:35])[C:32]2[CH:36]=[C:37]([O:40][C:41]3[S:42][C:43]([N+:46]([O-])=O)=[N:44][N:45]=3)[CH:38]=[CH:39][C:31]1=2)[CH3:26]>CO.[Pd]>[CH2:25]([O:27][C:28](=[O:49])[CH2:29][CH:30]1[O:34][B:33]([OH:35])[C:32]2[CH:36]... | 2 |
BrC/C=C/C(=O)OC.C1(=CC=CC=C1)C1CNCC1>C1CCCO1.C([O-])([O-])=O.[K+].[K+]>C1(=CC=CC=C1)C1CN(CC1)C/C=C/C(=O)OC | 3 |
CC1=C(CNC=2C=3N(C=CC2)C(=C(N3)C)C(C)O)C=CC=C1C>>CC1=C(CNC=2C=3N(C=CC2)C(=C(N3)C)C=C)C(=CC=C1)C | 5 |
Cl[C:2]1[C:11]([C:12]([OH:14])=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([Cl:15])[CH:8]=2)[N:3]=1.[NH2:16][C@@H:17]([CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)[C:18]([NH:20][CH2:21][CH2:22][OH:23])=[O:19]>CS(C)=O>[Cl:15][C:7]1[CH:8]=[C:9]2[C:4](=[CH:5][CH:6]=1)[N:3]=[C:2]([NH:16][C@H:17]([C:18](=[O:19]... | 1 |
BrC=1C=C2CCCNC2=NC1C(OC)OC>[Cu]I.O1CCOCC1.CN1C(CCC1)=O.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].[C@@H]1([C@@H](CCCC1)N)N>COC(C1=NC=2NCCCC2C=C1N1C(C(CC1)C)=O)OC | 3 |
[Cl:1][C:2]1[N:11]=[C:10]2[C:5]([CH:6]=[CH:7][C:8]([N:12]3[CH:20]([OH:21])[C:19]4[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=4)[C:13]3=[O:22])=[N:9]2)=[CH:4][CH:3]=1.[C:23](Cl)(=[O:27])[CH2:24][CH2:25][CH3:26]>C(Cl)Cl.N1C=CC=CC=1>[C:23]([O:22][CH:13]1[C:14]2[C:19](=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:20](=[O:21])[N:12]1[C:8]1... | 1 |
[CH3:1][C:2]1[C:6]([CH2:7][N:8]2[CH:12]=[C:11]([N:13]3[C:17](=[O:18])[CH2:16][NH:15][C:14]3=[O:19])[CH:10]=[N:9]2)=[C:5]([CH3:20])[O:4][N:3]=1.[CH2:21](Br)[CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>>[CH3:1][C:2]1[C:6]([CH2:7][N:8]2[CH:12]=[C:11]([N:13]3[C:17](=[O:18])[CH2:16][N:15]([CH2:21][CH2:22][C:23]4[C... | 1 |
FC1=CC2=C(NC(NS2(=O)=O)=O)C=C1>S(O)(O)(=O)=O>NC1=C(C=C(C=C1)F)S(=O)(=O)N | 3 |
C(C1=CC=CC=C1)N1C[C@@H](CCC1)N1C(C2=CC=CC=C2C=C1)=O>CO[H].[HH].[OH-].[Pd+2].[OH-]>N1C[C@@H](CCC1)N1C(C2=CC=CC=C2CC1)=O | 3 |
ClC=1C(=CC2=C(N(C(NC2=O)=O)C=2C(=NC=CC2C)C2CC2)N1)F>CC#N.C(C)(C)N(C(C)C)CC.P(=O)(Cl)(Cl)Cl>ClC=1C2=C(N(C(N1)=O)C=1C(=NC=CC1C)C1CC1)N=C(C(=C2)F)Cl | 3 |
CP(C)=O.IC=1C(=CC=C2C=C(N=CC12)C)N>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>NC1=CC=C2C=C(N=CC2=C1P(C)(C)=O)C | 3 |
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