smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Br:1][C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][C:5]([OH:11])=[C:4]([F:12])[CH:3]=1.[C:13](=O)([O-])[O-].[K+].[K+].CI>CN(C=O)C>[CH3:13][O:11][C:5]1[CH:6]=[C:7]([N+:8]([O-:10])=[O:9])[C:2]([Br:1])=[CH:3][C:4]=1[F:12] | 1 |
COC([C@H](C[C@H]1C(NCC1)=O)NC(=O)[C@H]1N(C[C@@H](C1)C)C(=O)OC(C)(C)C)=O>CO[H].Cl>C[C@@H]1C[C@H](NC1)C(=O)N[C@H](C(=O)OC)C[C@H]1C(NCC1)=O | 3 |
CI.BrC=1C(=NNC1)C(=O)O>N(C)(C)C=O.[H-].[Na+]>BrC=1C(=NN(C1)C)C(=O)OC | 3 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)C=1C=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O>N(C)(C)C=O.ClCCl.C(C)(C)O.C1(=CC=CC=C1)[SiH3].[O-]S(=O)(=S)[O-].[Na+].[Na+].CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.CC(/C(=C/C(=O)C(C)(C)C)/O)(C)C.[Mn]>O=C1NC(CCC1N1C(C2=CC=C(C=C2C1)C1(CCN(CC1)C(=O)OC(C)(C)C)O)=O)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[N:10](OC)[C:9]([C:13]([F:16])([F:15])[F:14])=[N:8][C:5]2=[N:6][CH:7]=1.[NH3:17]>CO>[NH2:17][C:7]1[N:6]=[C:5]2[N:8]=[C:9]([C:13]([F:16])([F:15])[F:14])[NH:10][C:4]2=[CH:3][C:2]=1[Cl:1] | 1 |
C(C)N=C=O.FC(C=1C=C(C=CC1)S(=O)(=O)N1CCC(CC1)ON)(F)F>>C(C)NC(=O)NOC1CCN(CC1)S(=O)(=O)C1=CC(=CC=C1)C(F)(F)F | 5 |
ClC=1N=C2N(C(C1[N+](=O)[O-])=O)N=C(S2)CCC2CCCCC2>CCO[H].N>NC=1N=C2N(C(C1[N+](=O)[O-])=O)N=C(S2)CCC2CCCCC2 | 3 |
[CH2:1]([O:8][N:9]1[C:14]2[N:15]=[C:16]([C:19]([F:22])([F:21])[F:20])[N:17]=[CH:18][C:13]=2[C:12](O)=[CH:11][C:10]1=[O:24])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([N:27]([CH2:30][CH3:31])CC)C>C(Cl)Cl.FC(F)(F)S(OS(C(F)(F)F)(=O)=O)(=O)=O>[CH2:30]([NH:27][C:12]1[C:13]2[CH:18]=[N:17][C:16]([C:19]([F:20])([F:22])[F:21])=... | 2 |
FC(S(=O)(=O)OC=1C=CC=C2C=CC(=NC12)CCC(=O)OC)(F)F>>COC(CCC1=NC2=C(C=CC=C2C=C1)N1CCN(CC1)C(=O)OC(C)(C)C)=O | 5 |
NC1=NC=C(C(=O)OC)C(=C1)OC(C)C.C12CC(CC(CC1)O2)C(CCl)=O>CO[H].C(O)([O-])=O.[Na+]>C12CC(CC(CC1)O2)C=2N=C1N(C=C(C(=C1)OC(C)C)C(=O)OC)C2 | 3 |
N1=CC=CC2=CC(=CC=C12)C(=O)OCC>CO[H].[Na+].[BH4-].O.O.O.O.O.O.[Ni](Cl)Cl>N1CCCC2=CC(=CC=C12)C(=O)OCC | 3 |
CC1(C=2C=CC(=CC2C(=CC1)C=1SC=CC1)C(=O)O)C.OC1=CC=C(C(=O)OCC[Si](C)(C)C)C=C1>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.C(C)OCC.Cl.CN(CCCN=C=NCC)C>CC1(C=2C=CC(=CC2C(=CC1)C=1SC=CC1)C(=O)OC1=CC=C(C(=O)OCC[Si](C)(C)C)C=C1)C | 3 |
[CH2:1]([O:3][C:4](=[O:39])[CH2:5][O:6][C:7]1[CH:12]=[CH:11][C:10]([C:13]2([NH:16][C:17]3[N:22]=[C:21]([O:23][CH2:24][C:25]([F:28])([F:27])[F:26])[N:20]=[C:19]([NH:29][C:30]4[CH:38]=[CH:37][C:33]([C:34](O)=[O:35])=[CH:32][CH:31]=4)[N:18]=3)[CH2:15][CH2:14]2)=[CH:9][CH:8]=1)[CH3:2].[N:40]1([CH2:45][C:46]2([CH2:49][NH2:5... | 2 |
BrC1=CC(=C(C=C1)C)C.NC1=NC=CC=C1C1=CC=C(C=C1)O>[Cu]I.O.C1=CC=NC(=C1)C(=O)O[H].C(C)(=O)OCC.CS(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>CC=1C=C(OC2=CC=C(C=C2)C=2C(=NC=CC2)N)C=CC1C | 3 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([CH:10]2[CH2:14][CH2:13][NH:12][CH2:11]2)=[O:9])=[N:6][CH:7]=1.[C:15](O)(=O)C.C=O.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>CO>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([CH:10]2[CH2:14][CH2:13][N:12]([CH3:15])[CH2:11]2)=[O:9])=[N:6][CH:7]=1 | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([OH:14])=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.[OH-].[K+].Br[CH2:18][CH2:19][CH:20]=[CH2:21]>CO>[CH:18]([O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:13]=[CH:12][C:11]([OH:14])=[CH:10][CH:9]=2)=[CH:6][CH:7]=1)=[CH:19][CH2:20][CH3:21] | 1 |
Cl[CH2:2][CH:3]([OH:6])[CH2:4][OH:5].[CH2:7]([NH2:10])[CH2:8][NH2:9].[OH-].[Na+]>>[OH:6][CH:3]([CH2:4][OH:5])[CH2:2][NH:9][CH2:8][CH2:7][NH2:10] | 1 |
C(C1=CC=CC=C1)OC=1C=C(C=NC1)CO>C1(=CC=CC=C1)C.C1CCC2=NCCCN2CC1.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>N(=[N+]=[N-])CC=1C=NC=C(C1)OCC1=CC=CC=C1 | 3 |
C1(CCCC1)COS(=O)(=O)C.N1N=C(C=2C1=NC=CC2)C#N>>C1(CCCC1)CN1N=C(C=2C1=NC=CC2)C#N | 5 |
F[C:2](F)(F)[C:3]([OH:5])=O.[CH2:8]([O:15][C:16](=[O:30])[C@H:17]([CH2:19][C:20]1[CH:25]=[CH:24][C:23]([O:26][C:27](=[O:29])[CH3:28])=[CH:22][CH:21]=1)[NH2:18])[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.C(N(CC)CC)C.Cl.CN(C)[CH2:41][CH2:42][CH2:43][N:44]=[C:45]=[N:46][CH2:47][CH3:48].O.ON1C2C=CC=CC=2N=N1>CN(C)C1C=CN=... | 2 |
Cl.[C:2]([NH2:10])(=[NH:9])[C:3]1[CH:8]=[CH:7][N:6]=[CH:5][CH:4]=1.C(O)C.C[O-].[Na+].[C:17]1([N:23]=[N:24][CH:25]([C:28]#[N:29])[C:26]#[N:27])[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1>O>[C:17]1([N:23]=[N:24][C:25]2[C:26]([NH2:27])=[N:9][C:2]([C:3]3[CH:8]=[CH:7][N:6]=[CH:5][CH:4]=3)=[N:10][C:28]=2[NH2:29])[CH:18]=[CH:19][... | 1 |
[CH3:1][C:2]1[C:3](=[O:9])[NH:4][C:5]([CH3:8])=[CH:6][CH:7]=1.[Br:10]Br>C(O)(=O)C>[Br:10][C:6]1[CH:7]=[C:2]([CH3:1])[C:3](=[O:9])[NH:4][C:5]=1[CH3:8] | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(=C)C=1NC2=CC=CC=C2C1>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>C(=C)C=1N(C2=CC=CC=C2C1)C(=O)OC(C)(C)C | 3 |
ClC1=NC=C(C2=CC=CC=C12)C1=NC(=NC=C1)N1CCOCC1>O1CCOCC1.N>N1(CCOCC1)C1=NC=CC(=N1)C1=CN=C(C2=CC=CC=C12)N | 3 |
[CH3:1][O:2][C:3]([C:5]1[O:9][N:8]=[C:7]([C:10]([CH3:13])([CH3:12])[CH3:11])[C:6]=1Br)=[O:4].[CH2:15]([Li])CCC.CI.[NH4+].[Cl-]>C1COCC1.O>[CH3:1][O:2][C:3]([C:5]1[O:9][N:8]=[C:7]([C:10]([CH3:13])([CH3:12])[CH3:11])[C:6]=1[CH3:15])=[O:4] | 2 |
OC(CN(C(C)(C)C)CC1=CC=CC=C1)C1=CC=C2C(=N1)COC(O2)C2=CC=CC=C2.Cl.Cl.OCCC1=NC(=CC=C1O)C(CN(C(C)(C)C)CC1=CC=CC=C1)O>CO[H].Cl>Cl.Cl.OCC1=NC(=CC=C1O)C(CN(C(C)(C)C)CC1=CC=CC=C1)O | 3 |
CI.ClC1=C(C=C(C=C1)C1=NN=C(O1)S)C(F)(F)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=C(C=C(C=C1)C=1OC(=NN1)SC)C(F)(F)F | 3 |
Cl.CC1(C)[O:7][C@@H:6]2[CH2:8][CH2:9][CH2:10][C@@H:11]([NH:12][CH:13]3[CH2:18][CH2:17][N:16]([C:19]4[S:20][CH:21]=[C:22]([C:24]5[CH:33]=[CH:32][C:31]6[C:30]([CH3:35])([CH3:34])[CH2:29][CH2:28][C:27]([CH3:37])([CH3:36])[C:26]=6[CH:25]=5)[N:23]=4)[CH2:15][CH2:14]3)[C@@H:5]2[O:4]1>CO>[CH3:34][C:30]1([CH3:35])[CH2:29][CH2:... | 1 |
COC=1C=C(C=CC1OC)NCCC1=CC=C(C=C1)C(F)(F)F.C(C)(C)(C)OC(=O)NC(C(=O)O)C1=C(C=CC=C1)OC>N(C)(C)C=O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)OC(NC(C1=C(C=CC=C1)OC)C(N(CCC1=CC=C(C=C1)C(F)(F)F)C1=CC(=C(C=C1)OC)OC)=O)=O | 3 |
C1(=CC=CC=C1)B(O)O.C(OC(C)(C)C)(OC1=C(C(=C(C=C1)F)C(=O)C=1C=C2N=C(C=NC2=CC1)Cl)F)=O>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.Cl[Pd]Cl.[Fe+2]>FC1=C(C(=CC=C1O)F)C(=O)C=1C=C2N=C(C=NC2=CC1)C1=CC=CC=C1 | 3 |
[CH:1]([N:14]1[CH2:19][CH2:18][N:17]([CH2:20][CH:21]2[O:25][C:24](=[O:26])[N:23]([CH2:27][C:28]3[CH:33]=[CH:32][C:31](F)=[CH:30][CH:29]=3)[CH2:22]2)[CH2:16][CH2:15]1)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:35]C1C=CC(S(OC)(=O)=O)=CC=1.CC1C=CC(S(OCC2OC(=O)N(CC3C=CC(F)=C... | 2 |
[OH:1][C:2]([C:11]1[O:25][C:14]2=[N:15][CH:16]=[C:17]([CH2:19][C:20]([O:22]CC)=[O:21])[CH:18]=[C:13]2[CH:12]=1)([C:4]1[CH:9]=[CH:8][N:7]=[C:6]([CH3:10])[CH:5]=1)[CH3:3].C(OCC#N)(C)C>>[OH:1][C:2]([C:11]1[O:25][C:14]2=[N:15][CH:16]=[C:17]([CH2:19][C:20]([OH:22])=[O:21])[CH:18]=[C:13]2[CH:12]=1)([C:4]1[CH:9]=[CH:8][N:7]=[... | 2 |
FC1=C(C=CC(=C1)F)[N+](=O)[O-].Cl.Cl.C[C@@H]1N(CCC1)C1CCNCC1>C([O-])([O-])=O.[K+].[K+].CS(=O)C>FC=1C=C(C=CC1[N+](=O)[O-])N1CCC(CC1)N1[C@H](CCC1)C | 3 |
FC1=CC=C(C=C1)C1=C(C=2C(N(C=NC2C(=C1)OC)COCC[Si](C)(C)C)=O)C#N>ClCCl.B(Br)(Br)Br>FC1=CC=C(C=C1)C1=C(C=2C(NC=NC2C(=C1)O)=O)C#N | 3 |
Cl[C:2]1[N:7]=[C:6]([O:8][C:9]2[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:12]([NH:19][C:20]([NH:22][C:23]3[N:27]([C:28]4[CH:33]=[CH:32][C:31]([CH3:34])=[CH:30][CH:29]=4)[N:26]=[C:25]([CH:35]([CH3:37])[CH3:36])[CH:24]=3)=[O:21])=[CH:11][CH:10]=2)[CH:5]=[CH:4][N:3]=1.[CH3:38][O:39][CH2:40][CH2:41][O:42][CH2:43][CH... | 2 |
COC1=C(C(=CC=C1)OC)C1=CC(=NN1CC(C)C)C(=O)N[C@H](CC(=O)O)CC(C)C>C1CCCO1.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>COC1=C(C(=CC=C1)OC)C1=CC(=NN1CC(C)C)C(=O)N[C@H](CC(NCCC)=O)CC(C)C | 3 |
NC1=C(C(=C2N(C1=O)C(CS2(=O)=O)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F)CC2=CC=CC1=CC=CC=C21>O.C1CCCO1.Cl.O[Li].O>NC1=C(C(=C2N(C1=O)C(CS2(=O)=O)C(=O)O)C2=CC(=CC=C2)C(F)(F)F)CC2=CC=CC1=CC=CC=C21 | 3 |
C(C)(=O)C(=CC1=CC=C(C#N)C=C1)C(C)=O.NC1=CC(NC=C1)=O>>C(C)(=O)C1=C(NC=2C=CNC(C2C1C1=CC=C(C#N)C=C1)=O)C | 5 |
BrCC(=O)NC1=CC(=CC(=C1)F)F.O=C1C(=NC2(N1)CCCCC2)C2=CC=C(C=O)C=C2>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC=1C=C(C=C(C1)F)NC(CN1C(C(=NC12CCCCC2)C2=CC=C(C=C2)C=O)=O)=O | 3 |
C(C)(C)OB1OC(C(O1)(C)C)(C)C.BrC=1C=CC=2N(C3=CC=CC=C3C2C1)CCCCCCCC>C1CCCO1.C(CCC)[Li]>CC1(OB(OC1(C)C)C=1C=CC=2N(C3=CC=CC=C3C2C1)CCCCCCCC)C | 3 |
[CH3:1][NH2:2].[Cl:3][C:4]1[CH:5]=[C:6]2[C:11](=[CH:12][CH:13]=1)[N:10]=[C:9]([CH2:14]Cl)[N+:8]([O-:16])=[C:7]2[C:17]1[CH:22]=[CH:21][C:20]([OH:23])=[CH:19][CH:18]=1>CO>[Cl:3][C:4]1[CH:13]=[CH:12][C:11]2[N:10]=[C:9]([NH:2][CH3:1])[CH2:14][N+:8]([O-:16])=[C:7]([C:17]3[CH:18]=[CH:19][C:20]([OH:23])=[CH:21][CH:22]=3)[C:6]... | 1 |
[OH:1][C:2]1([C:9]2[CH:10]=[N:11][C:12]([O:16][CH3:17])=[C:13]([CH3:15])[CH:14]=2)[CH2:7][CH2:6][C:5](=O)[CH2:4][CH2:3]1.[NH:18]1[CH2:21][CH:20]([NH:22][C:23]([CH2:25][NH:26][C:27](=[O:38])[C:28]2[CH:33]=[CH:32][CH:31]=[C:30]([C:34]([F:37])([F:36])[F:35])[CH:29]=2)=[O:24])[CH2:19]1>>[OH:1][C:2]1([C:9]2[CH:10]=[N:11][C:... | 1 |
[C:1]([C:3]1[C:7]([C:8]2[CH:13]=[CH:12][C:11]([Cl:14])=[CH:10][C:9]=2[Cl:15])=[C:6]([C:16]2[NH:17][CH2:18][CH2:19][N:20]=2)[S:5][C:4]=1[C:21]1[CH:26]=[CH:25][N:24]=[C:23]([NH:27][C:28]([CH:30]2[CH2:32][CH2:31]2)=[O:29])[CH:22]=1)#[N:2]>C1(C)C=CC=CC=1.C(Cl)Cl>[C:1]([C:3]1[C:7]([C:8]2[CH:13]=[CH:12][C:11]([Cl:14])=[CH:10... | 1 |
O1CCCC=C1.CC(CC#C)(C#CCC)O>C1=CC=CC=C1.C1(=CC=C(C=C1)S(=O)(=O)O)C>CC(CC#C)(C#CCC)OC1OCCCC1 | 3 |
[CH2:1]([N:3]1[C:12]2[C:7](=[CH:8][C:9]([CH:13]([CH2:26][CH2:27][CH2:28][CH2:29][CH3:30])[CH2:14][O:15][C:16]3[CH:25]=[CH:24][C:19]([C:20]([O:22]C)=[O:21])=[CH:18][CH:17]=3)=[CH:10][CH:11]=2)[C:6]([CH3:32])([CH3:31])[CH2:5][CH2:4]1)[CH3:2].O.[OH-].[Li+]>C1COCC1.O.CCOCC>[CH2:1]([N:3]1[C:12]2[C:7](=[CH:8][C:9]([CH:13]([C... | 1 |
C/C(=N\[Si](C)(C)C)/O[Si](C)(C)C.C(C)(C)(C)OC(=O)C1C(N(C2=C(CC1)C=CC(=C2)OC)CC)=O>ClCCl.BrN1C(CCC1=O)=O>C(C)(C)(C)OC(=O)C1C(N(C2=C(C=C1)C=CC(=C2)OC)CC)=O | 3 |
[CH3:1][C:2]1[C:6]([CH:7]=O)=[CH:5][NH:4][N:3]=1.[C:9]([O:18]CC)(=[O:17])[CH2:10][CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13].CC([O-])(C)C.[K+]>C(O)(C)(C)C>[CH2:15]([O:14][C:12]([C:11](=[CH:7][C:6]1[C:2]([CH3:1])=[N:3][NH:4][CH:5]=1)[CH2:10][C:9]([OH:18])=[O:17])=[O:13])[CH3:16] | 1 |
C(CC1=CC(OC)=C(O)C=C1)(=O)O>S(O)(O)(=O)=O.CO[H]>COC(CC1=CC(=C(C=C1)O)OC)=O | 3 |
NCC1CCNCC1.C1(CCCC(=O)O1)=O.C(C)(C)(C)OC(=O)NC(N(CCCCN)C(=O)OC(C)(C)C)=N.C(=O)(OCC1C2=CC=CC=C2C2=CC=CC=C12)NC1(CC2=CC=CC=C2C1)C(=O)O>>N(C(=N)N)CCCCNC(=O)C1(CC2=CC=CC=C2C1)NC(=O)CCCC(=O)O | 5 |
BrC=1C=C(C(=NC1)CO)Cl>ClCCl.[O-2].[Mn+2]>BrC=1C=C(C(=NC1)C=O)Cl | 3 |
ClC=1C=CC2=C(NC(CC3=C2N=C(N=C3)NC=3C=C(C=CC3)CC#N)=O)C1>O.CO[H].[HH].N.[Ni]>NCCC=1C=C(C=CC1)NC=1N=CC2=C(C3=C(NC(C2)=O)C=C(C=C3)Cl)N1 | 3 |
C(C)(=O)OC(C)=O.NC1C2=C(C3=C(C(=N1)C1=CC=C(C#N)C=C1)C=CC=C3)C(=NO2)C>>C(#N)C1=CC=C(C=C1)C1=NC(C2=C(C3=C1C=CC=C3)C(=NO2)C)NC(C)=O | 5 |
[CH3:1][N:2]([CH3:6])[CH2:3][C:4]#[CH:5].Br[C:8]1[CH:9]=[C:10]2[C:14](=[C:15]([Cl:17])[CH:16]=1)[C:13](=[O:18])[N:12]([CH2:19][C:20]1[CH:25]=[CH:24][C:23]([O:26][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)=[CH:22][CH:21]=1)[CH2:11]2.C(Cl)(Cl)Cl.CO>C(NC(C)C)(C)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P]... | 1 |
[CH3:1][N:2]1[CH2:7][CH2:6][N:5]([C:8]2[C:13]3[CH2:14][C@H:15]([NH:18][C:19](=[O:32])[C:20]4[CH:25]=[CH:24][C:23]([N:26]5[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]5)=[CH:22][CH:21]=4)[CH2:16][O:17][C:12]=3[CH:11]=[CH:10][CH:9]=2)[CH2:4][CH2:3]1.C(=O)([O-])[O-].[K+].[K+].S(O[CH2:44][CH2:45][O:46][CH2:47][C:48]1[CH:53]=[CH:... | 1 |
C1(=CC=CC=C1)NN.C(#N)NC(=N)N>O.Cl>C1(=CC=CC=C1)N1N=C(N=C1N)N | 3 |
OCCN(C1CN(C1)C(=O)OC(C)(C)C)C>>ICCN(C1CN(C1)C(=O)OC(C)(C)C)C | 5 |
N(N)C1=NC=CC=C1.FS(C=1C=C(C=C(C1)C(F)(F)F)C1=NN(C=N1)\C=C/C(=O)O)(F)(F)(F)F>ClCCl.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>FS(C=1C=C(C=C(C1)C(F)(F)F)C1=NN(C=N1)\C=C/C(=O)NNC1=NC=CC=C1)(F)(F)(F)F | 3 |
C(C)(C)(C)OC(NCC1CN(CCO1)CC1=CC=CC=C1)=O>C1CCCO1.CO[H].[HH].[Pd]>N1CC(OCC1)CNC(OC(C)(C)C)=O | 3 |
[F:1][C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[C:4]([CH2:21][C:22]([NH2:24])=[O:23])=[N:5][C:6]([N:12]1[CH2:17][CH2:16][N:15]3[CH2:18][CH2:19][CH2:20][C@@H:14]3[CH2:13]1)=[N:7]2.C[O:26][C:27](=O)[C:28]([C:30]1[C:31]2[S:44][CH:43]=[CH:42][C:32]=2[N:33](C(OC(C)(C)C)=O)[CH:34]=1)=O.O(C(C)(C)C)[K]>C1COCC1.CCOC(C)=O.O>[F:1]... | 2 |
C([Sn](CCCC)(CCCC)[C:6]#[C:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)CCC.C(C1C=C(C(C)C)C=C(C(C)C)C=1S(O[C:41]1[CH:46]=[CH:45][N:44](C(C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[C:43](=[O:66])[N:42]=1)(=O)=O)(C)C>CN(C=O)C.[Cu]I.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC... | 1 |
Cl[C:2]1[C:3]([N+:14]([O-:16])=[O:15])=[CH:4][C:5]([N+:11]([O-:13])=[O:12])=[C:6]([CH:10]=1)[C:7]([NH2:9])=[O:8].[N:17]1([CH2:20][CH2:21][OH:22])[CH2:19][CH2:18]1.[Li+].[Cl-:24]>CN(C=O)C.[Cl-].[Na+].O>[Cl:24][CH2:19][CH2:18][N:17]([CH2:20][CH2:21][OH:22])[C:2]1[C:3]([N+:14]([O-:16])=[O:15])=[CH:4][C:5]([N+:11]([O-:13])... | 2 |
CN1CCN(CC1)C1=CC=C(N)C=C1.OC=C1C(NC2=CC(=CC=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)C(C)(C)C)=O>>CN1CCN(CC1)C1=CC=C(C=C1)NC=C1C(NC2=CC(=CC=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)C(C)(C)C)=O | 5 |
CC=1N=C(SC1)NC1=NC=CC(=C1)SC1=CC=CC=C1>>CC=1N=C(SC1)NC1=NC=CC(=C1)S(=O)C1=CC=CC=C1 | 5 |
C1(CC1)Br.C(C1=CC=C(C=C1)OC)N(C1=NC=C(C(=N1)OC)O)CC1=CC=C(C=C1)OC>O.CN1C(CCC1)=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(CC1)OC=1C(=NC(=NC1)N(CC1=CC=C(C=C1)OC)CC1=CC=C(C=C1)OC)OC | 3 |
COC(CC1=CC2=CC=C(C=C2C(=C1)C1CCN(CC1)S(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)C)F)=O>>FC=1C=C2C(=CC(=CC2=CC1)CC(=O)O)C1CCN(CC1)S(=O)(=O)C1=CC(=CC=C1)S(=O)(=O)C | 5 |
COC=1C=C2C(NC=NC2=CC1OCCCCl)=O>[OH-].[Na+].N1CCCCC1>COC=1C=C2C(NC=NC2=CC1OCCCN1CCCCC1)=O | 3 |
[CH3:1][O:2][C:3]1[N:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]=[CH:8][CH:7]=[C:6]2[N:13]1[CH2:17][CH2:16][CH:15]([NH:18][CH2:19][CH2:20][NH2:21])[CH2:14]1.[F:22][C:23]([F:30])([F:29])[C:24](OCC)=[O:25]>C1COCC1>[F:22][C:23]([F:30])([F:29])[C:24]([NH:21][CH2:20][CH2:19][NH:18][CH:15]1[CH2:16][CH2:17][N:13]([C:6]2[C:5]3[C:1... | 1 |
CS(=O)(=O)Cl.C(C)(C)(C)OC(N(C)[C@@H]1CC[C@H](CC1)CCCCO)=O>ClCCl.CCN(CC)CC>C(C)(C)(C)OC(=O)N([C@@H]1CC[C@H](CC1)CCCCOS(=O)(=O)C)C | 3 |
[CH2:1]([O:8][C:9]1[CH:18]=[CH:17][CH:16]=[C:15]2[C:10]=1[CH:11]=[CH:12][NH:13][C:14]2=[O:19])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:20]([NH:27][C:28]([C:30]1[S:34][C:33](Br)=[N:32][C:31]=1[CH3:36])=[O:29])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>>[CH2:20]([NH:27][C:28]([C:30]1[S:34][C:33]([N:13]2[CH:12]=[... | 1 |
C(C)(C)(C)OC(CNC(C1=CC(=C(C=C1)C(C(C(F)(F)F)(C=1C=CC2=C(N(C(O2)=O)C)C1)O)C)Cl)=O)=O>ClCCl.C(=O)(C(F)(F)F)O>ClC=1C=C(C(=O)NCC(=O)O)C=CC1C(C(C(F)(F)F)(C=1C=CC2=C(N(C(O2)=O)C)C1)O)C | 3 |
C(CC=C)N.C(C1=CC=CC=C1)OC1=C(NC=CC1=O)C(=O)O>>C(C1=CC=CC=C1)OC1=C(NC=CC1=O)C(=O)NCCC=C | 5 |
N1N=CN=C1.[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC=1C(=C(C(=C(C1)C(CCl)=O)F)F)N1C[C@H](O[C@H](C1)C)C>CC#N.C([O-])([O-])=O.[K+].[K+]>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC=1C(=C(C(=C(C1)C(CN1N=CN=C1)=O)F)F)N1C[C@H](O[C@H](C1)C)C | 3 |
COC1=C(C=CC=C1)B(O)O.NC(=O)C=1C=NC2=CC(=CC=C2C1NC=1C=C(C(=O)OCC)C=CC1)Cl>>NC(=O)C=1C=NC2=CC(=CC=C2C1NC=1C=C(C(=O)OCC)C=CC1)C1=C(C=CC=C1)OC | 5 |
COC1=CC=C(C=N[C@H](CO)C)C=C1>>COC1=CC=C(CN[C@H](CO)C)C=C1 | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]([O:11][N:12]=[C:13]([C:15]2[C:16]3[CH:17]=[CH:18][NH:19][C:20]=3[CH:21]=[CH:22][CH:23]=2)[NH2:14])=O)[CH:5]=[N:6][C:7]=1[Cl:8]>O1CCOCC1>[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[O:11][N:12]=[C:13]([C:15]3[CH:23]=[CH:22][CH:21]=[C:20]4[C:16]=3[CH:17]=[CH:18][NH:19]4)[N:14]=2)[CH:5]=[N:6][C:7]=1[Cl:8... | 1 |
[N-]=[N+]=[N-].CN(C(N(C)C)=[NH2+])C.C(C1=CC=CC=C1)OC1=CC(=C(C=C1Br)[C@@H]([C@H](C(=O)N1C(OC[C@H]1C1=CC=CC=C1)=O)Br)C)F>CC#N>N(=[N+]=[N-])[C@H](C(=O)N1C(OC[C@H]1C1=CC=CC=C1)=O)[C@@H](C)C1=C(C=C(C(=C1)Br)OCC1=CC=CC=C1)F | 3 |
COC1=CC=C2CCCC3(C2=C1)C=1N(CCC3)C=NC1>>C12(CCCC3=CC=C(C=C13)O)C=1N(CCC2)C=NC1 | 5 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:9](=[O:28])[C:10]1[CH:15]=[CH:14][C:13]([CH2:16][N:17]2[CH2:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22][C:23]=3Br)[C:18]2=[O:27])=[CH:12][CH:11]=1.[F:29][C:30]1[CH:31]=[C:32](B(O)O)[CH:33]=[C:34]([F:36])[CH:35]=1>>[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C... | 1 |
FC=1C=C(C=C(C1)F)CC(C(CNC1(CC1)C=1SC=C(N1)CC(C)(C)C)O)NC(OC(C)(C)C)=O>>NC(C(CNC1(CC1)C=1SC=C(N1)CC(C)(C)C)O)CC1=CC(=CC(=C1)F)F | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([N+:8]([O-])=O)[CH:5]=[CH:4][C:3]=1[S:11][C:12]1[S:13][C:14]2[CH:20]=[CH:19][C:18]([C:21]#[N:22])=[CH:17][C:15]=2[N:16]=1.O.O.[Sn](Cl)(Cl)(Cl)Cl>>[NH2:8][C:6]1[CH:5]=[CH:4][C:3]([S:11][C:12]2[S:13][C:14]3[CH:20]=[CH:19][C:18]([C:21]#[N:22])=[CH:17][C:15]=3[N:16]=2)=[C:2]([Cl:1])[CH:7]=1 | 1 |
[CH2:1]([O:8][N:9]1[C:15](=[O:16])[N:14]2[CH2:17][C@H:10]1[CH2:11][CH2:12][C@H:13]2[C:18]([OH:20])=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:21][O:22][CH:23]1[CH2:26][N:25]([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[CH2:24]1.ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C>C(Cl)Cl>[CH2:1]([O:8][N:9]1[C:15](=... | 1 |
FC1=C(C(=CC=C1N1CCN(CC1)C)[N+](=O)[O-])N>C(Cl)(Cl)(Cl)[H].[O-2].[Mn+2]>C1(CCCC1)N1CCN(CC1)C=1C=C(C(=CC1)N)N | 3 |
[C:1]1([CH:7]([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[N:8]2[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[CH:10]([C:17]3[C:25]([OH:26])=[CH:24][C:20]4[CH2:21][CH2:22][O:23][C:19]=4[CH:18]=3)[C:9]2=[O:27])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:34]=[O:35].C(NC(C)C)(C)C>C1COCC1.C(OCC)(=O)C>[C:28]1([CH:7]([C:1]2[... | 1 |
C/C(=C/C(C)=O)/NC(=O)C1=NC(=CC=C1)Br>C(C)(C)N(C(C)C)CC.ClCCCl.FC(S(=O)(=O)O[Si](C)(C)C)(F)F>BrC1=CC=CC(=N1)C1=NC(=CC(=C1)O)C | 3 |
ClC1=CC=C2C(=C1)NC(C21C(N(C(CC1C1=CC(=CC=C1)Cl)=O)CC(=O)OC(C)(C)C)C1=C(C=CC(=C1)F)C)=O.COC(C)[Si](C)(C)C>C1(=CC=CC=C1)C.COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>ClC1=CC=C2C(=C1)NC(C21C(N(C(CC1C1=CC(=CC=C1)Cl)=S)CC(=O)OC(C)(C)C)C1=C(C=CC(=C1)F)C)=O.COC(C)[Si](C)(C)C | 3 |
C(C)(C)(C)N.FC1(CN(CC1)C1=C2N=CNC2=NC(=N1)F)F>CC(C)(C)O>C(C)(C)(C)NC1=NC(=C2N=CNC2=N1)N1CC(CC1)(F)F | 3 |
C[O-].[Na+].Br[C:5]1[C:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])=[CH:8][S:7][CH:6]=1.CN1CCC[C:24]1=[O:28].C1(C)C=CC=CC=1>[Cu](Br)Br.CCCCCC.C(OCC)(=O)C>[CH2:10]([C:9]1[C:5]([O:28][CH3:24])=[CH:6][S:7][CH:8]=1)[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:... | 2 |
C(=O)(OC(C)(C)C)N1CCNCC1.BrC1=C(C(=O)OC)C(=CC(=C1)F)F>CS(=O)C.C(C)(C)N(C(C)C)CC>BrC=1C=C(C=C(C1C(=O)OC)F)N1CCN(CC1)C(=O)OC(C)(C)C | 3 |
CC1(OB(OC1(C)C)C=1C=NN(C1)CCO)C.ClC1=C2C(=NC=C1)N(N=C2CNC(OC(C)(C)C)=O)C2=CC=C(C=C2)OC(F)(F)F>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4.Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(c5)C(C)C.CC(C)c9cc(C... | 3 |
C(C1=CC=CC=C1)C1CCNCC1.ClC1=NC2=CC=CC=C2N=C1Cl>>C(C1=CC=CC=C1)C1CCN(CC1)C1=NC2=CC=CC=C2N=C1Cl | 5 |
C(OC([NH:8][N:9]1[C:14](=[O:15])[CH2:13][N:12]([S:16]([C:19]2[CH:28]=[CH:27][C:26]3[C:21](=[CH:22][CH:23]=[C:24]([Cl:29])[CH:25]=3)[CH:20]=2)(=[O:18])=[O:17])[CH2:11][CH:10]1[CH2:30][C:31]([O:33][CH3:34])=[O:32])=O)(C)(C)C.Cl>C(OCC)(=O)C>[NH2:8][N:9]1[C:14](=[O:15])[CH2:13][N:12]([S:16]([C:19]2[CH:28]=[CH:27][C:26]3[C:... | 1 |
[Br:1][C:2]1[CH:7]=[C:6]([C:8]2[C:9]([C:13]3[CH:18]=[CH:17][CH:16]=[C:15]([CH3:19])[N:14]=3)=[N:10][NH:11][CH:12]=2)[CH:5]=[CH:4][N:3]=1.[C:20](Cl)([C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1)([C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.C(=O)([O-])[O-].[K+].[K+]>CC(C... | 2 |
NC1=NC=C(C(=N1)O)[N+](=O)[O-]>ClCCl.P(=O)(Cl)(Cl)Cl>ClC1C(=CN=C(N1)N)[N+](=O)[O-] | 3 |
C(C)(C)(C)OC(=O)NCC=1C=C(C=CC1)C1=CC(=CC=C1)COC1=C(C=CC(=C1)CC)CC(=O)OC>O.CO[H].ClCCl>C(C)(C)(C)OC(=O)NCC=1C=C(C=CC1)C1=CC(=CC=C1)COC1=C(C=CC(=C1)CC)CC(=O)O | 3 |
C(C(C)C)(=O)OC.C(C=C)Br>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>CC(C(=O)OC)(CC=C)C | 3 |
CC=1C=CC(=C(C1)O)B1OC(C(O1)(C)C)(C)C.ClC1=C(C=C(N=N1)N1[C@@H]2[C@H](OCC1)CCN(C2)C(=O)OC(C)(C)C)C(F)F>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC(C=1C=C(N=NC1C1=C(C=C(C=C1)C)O)N1[C@@H]2[C@H]... | 3 |
C(C)I.ClC1=NC=2N([C@@H](C(NC2C=N1)=O)CC)C1CCCC1>>ClC1=NC=2N([C@@H](C(N(C2C=N1)CC)=O)CC)C1CCCC1 | 5 |
[CH2:1]([O:8]C1C=C2C(C(C=O)=CN2)=CC=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:20]([C:23]1[C:31]2[C:26](=[CH:27][CH:28]=[C:29](Cl)[CH:30]=2)[N:25]([CH2:33][C:34]([OH:36])=[O:35])[CH:24]=1)(=[O:22])[NH2:21]>>[CH2:1]([O:8][C:28]1[CH:27]=[C:26]2[C:31]([C:23]([C:20](=[O:22])[NH2:21])=[CH:24][N:25]2[CH2:33][C:34]([OH:36]... | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([C:23]3[CH:28]=[CH:27][C:26]([OH:29])=[CH:25][CH:24]=3)[C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[C:15](=O)[C:14]3[CH:13]=[CH:12][CH:11]=[CH:10][C:9]2=3)=[CH:4][CH:3]=1.[OH-:30].[Na+].S([O:37][CH3:38])(OC)(=O)=O>>[OH:30][C:2]1[CH:7]=[CH:6][C:5]([C:15]2([C:8]3[CH:21]=[CH:20][C:... | 1 |
BrC=1C=NC(=NC1)Cl.FC1=C(C=CC(=C1)B1OC(C(O1)(C)C)(C)C)N1C(CCC1)=O>O.O1CCOCC1.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.Cl[Pd]Cl.[Fe+2].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>ClC1=NC=C(C=N1)C1=CC(=C(C=C1)N1C(CCC1)=O)F | 3 |
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