smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[OH:1]O.[CH3:3][S:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[S:11]([NH2:14])(=[O:13])=[O:12]>O.C(O)(=O)C>[CH3:3][S:4]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[S:11]([NH2:14])(=[O:13])=[O:12])=[O:1] | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=1.C([Li])CCC.[CH2:13]([N:20]([CH2:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)[C@@H:21]([CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)[CH:22]=[O:23])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>C1COCC1>[CH2:31]([N:20]([CH2:13][C:14]1[CH:15]=[CH:16][CH:17]=[CH:18]... | 1 |
C(C1=CC=CC=C1)N.C(C)(C)(C)OC(NC1CCC(CC1)NC1=NC=C2C(=N1)NN=C2C2=NC(=NC=C2)S(=O)C)=O>>C(C)(C)(C)OC(NC1CCC(CC1)NC1=NC=C2C(=N1)NN=C2C2=NC(=NC=C2)NCC2=CC=CC=C2)=O | 3 |
BrC1(CC1)C(=O)Cl.OC[C@@H](C1=CC=CC=C1)NC(=O)C1(CC1)Br.CC(CO)N>>OCC(C)NC(=O)C1(CC1)Br | 5 |
[CH3:1][OH:2].[BH4-].[Na+].COC1C=CC(C[O:12][C:13]2[N:18]=[C:17]([C:19]3[C:24]4[O:25][C:26]5[C:31]([C:32](=O)[C:23]=4[CH:22]=[CH:21][N:20]=3)=[CH:30][C:29]([NH:34][C:35](=[O:41])[O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[CH:28][CH:27]=5)[CH:16]=[C:15]([N:42]3[CH2:47][CH2:46][O:45][CH2:44][CH2:43]3)[CH:14]=2)=CC=1.[Cl-].... | 2 |
OC1=CC=C(C(=O)O)C=C1.NCC1CCN(CC1)C(=O)OCC1=CC=CC=C1>N(C)(C)C=O.CCN(CC)CC.Cl.C(C)N=C=NCCCN(C)C.O.ON1N=NC2=C1C=CC=C2>C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)CNC(C1=CC=C(C=C1)O)=O | 3 |
N1N=NC2=C1CC[C@H](C2)C(=O)O.Cl.C1NC[C@H]2[C@@H]1CCN(CC2)C(=O)OCC2=CC=CC=C2>N(C)(C)C=O.C(C)(=O)OCC.[Cl-].[NH4+].CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>N1N=NC2=C1CC[C@H](C2)C(=O)N2C[C@H]1CCN(CC[C@H]1C2)C(=O)OCC2=CC=CC=C2 | 3 |
ClC=1C(=NC=CC1)N1C(=CC=C1SC#N)C=O>>ClC=1C(=NC=CC1)N1C(=CC=C1S)C=O | 5 |
C([O:5][C:6](=[O:35])[C:7]([CH3:34])([S:9][C:10]1[S:11][CH:12]=[C:13]([CH2:15][O:16][CH2:17][C:18]2[CH:23]=[CH:22][C:21]([C:24]3[CH:29]=[CH:28][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:26][CH:25]=3)=[CH:20][CH:19]=2)[N:14]=1)[CH3:8])(C)(C)C.FC(F)(F)C(O)=O>ClCCl>[CH3:34][C:7]([S:9][C:10]1[S:11][CH:12]=[C:13]([CH2:15][O:1... | 1 |
[CH2:1]([NH:3][CH2:4][C:5]1[CH:10]=[CH:9][N:8]=[CH:7][CH:6]=1)[CH3:2].C(N(CC)CC)C.[C:18](Cl)(=[O:21])[CH:19]=[CH2:20]>>[CH2:1]([N:3]([CH2:4][C:5]1[CH:10]=[CH:9][N:8]=[CH:7][CH:6]=1)[C:18](=[O:21])[CH:19]=[CH2:20])[CH3:2] | 1 |
[Li][CH2:2]CCC.N([CH:10]([CH3:12])[CH3:11])C(C)C.[CH:13]1([C:16]([O:18]CCCC)=[O:17])[CH2:15][CH2:14]1.Br[CH2:24][CH2:25][CH2:26][CH2:27][Cl:28].[NH4+].[Cl-]>C1COCC1>[Cl:28][CH2:27][CH2:26][CH2:25][CH2:24][C:13]1([C:16]([O:18][C:10]([CH3:11])([CH3:12])[CH3:2])=[O:17])[CH2:14][CH2:15]1 | 1 |
[CH2:1]([N:8]1[CH2:13][CH2:12][C:11](=[O:14])[CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.OC(C)(C)[C:17]#[N:18].C([O-])([O-])=O.[K+].[K+]>C(O)C.C(OCC)C>[CH2:1]([N:8]1[CH2:13][CH2:12][C:11]([OH:14])([C:17]#[N:18])[CH2:10][CH2:9]1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
C(C)(C)(C)C=1C=C(C=C(C1)C(C)(C)C)C=1CC2=CC=CC=C2C1>C(C)OCC.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC.[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]>[Cl-].[Cl-].C(C)(C)(C)C=1C=C(C=C(C1)C(C)(C)C)C=1C(C2=CC=CC=C2C1)[Zr+2]C1C(=CC2=CC=CC=C12)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C | 3 |
Cl.NN.O=C1O[C@H](CN1C=1C=CC2=C(OCCC(C2=O)C(CC)=O)C1)CNC(C)=O>CCO[H]>C(C)C1=NNC=2C3=C(OCCC12)C=C(C=C3)N3C(O[C@H](C3)CNC(C)=O)=O | 3 |
C(C)OC(=O)C1=NN(C=2C(N(CCC21)C2=CC=C(C=C2)N2C(CCCC2)=O)=O)C2=CC=C(C=C2)OC>CS(=O)C.C[O-].[Na+].C(=O)N>COC1=CC=C(C=C1)N1N=C(C2=C1C(N(CC2)C2=CC=C(C=C2)N2C(CCCC2)=O)=O)C(=O)N | 3 |
[CH2:1]([OH:6])[CH2:2][CH2:3][CH2:4][OH:5].[H-].[Na+].[C:9](Cl)(=[O:11])[CH3:10]>C1COCC1.C(OCC)C.C([O-])([O-])=O.[K+].[K+]>[OH:5][CH2:4][CH2:3][CH2:2][CH2:1][O:6][C:9](=[O:11])[CH3:10] | 1 |
BrCC#C.OCCCOCCCNC(OC(C)(C)C)=O>C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>C(C#C)OCCCOCCCNC(OC(C)(C)C)=O | 3 |
[OH:1][CH2:2][CH2:3][NH:4][C:5](=[O:11])[C:6]([O:8]CC)=[O:7].O.O1CCOCC1>C(N(CC)CC)C>[OH:1][CH2:2][CH2:3][NH:4][C:5](=[O:11])[C:6]([OH:8])=[O:7] | 1 |
N1N=CC(=C1)C=O.CS(=O)(=O)O[C@@H](C)C1=CC=NC=C1>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>N1=CC=C(C=C1)C(C)N1N=C(C=C1)C=O | 3 |
CNC(=O)C1=CC=C(C=C1)B(O)O.FC=1C=C(C=CC1OC1=C2C(=NC=C1)C=C(S2)I)NC(=O)C2C(N(CC2)C)=O>>FC=1C=C(C=CC1OC1=C2C(=NC=C1)C=C(S2)C2=CC=C(C=C2)C(NC)=O)NC(=O)C2C(N(CC2)C)=O | 5 |
NC=1C=NC=CC1OC>C(=O)(C(F)(F)F)O.BrN1C(CCC1=O)=O>BrC1=NC=CC(=C1N)OC | 3 |
ClC[C@@H]1CN(C=2C=C(C3=C(C12)C=CC=C3)O)C(=O)C=3NC1=CC=C(C=C1C3)NC(CCSSC)=O.C(C)(C)N(CC)C(C)C.NC=1C=C(C=CC1)S(=O)(=O)O>C(=O)(C=1NC=CN1)C=1NC=CN1.C(C)(C)N(C(C)C)CC.CN(C(C)=O)C>ClC[C@@H]1CN(C=2C=C(C3=C(C12)C=CC=C3)OC(=O)NC=3C=C(C=CC3)S(=O)(=O)O)C(=O)C=3NC1=CC=C(C=C1C3)NC(CCSSC)=O | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.N1C(CCCC1)C(=O)N.Cl.C(C1=CC=CC=C1)OC1=C(C=CC(=C1OCC1=CC=CC=C1)OCC1=CC=CC=C1)CCN>ClCCl.CCN(CC)CC.C(C)(=O)OCC>C(C1=CC=CC=C1)OC1=C(CCNC(=O)N2C(CCCC2)C(=O)N)C=CC(=C1OCC1=CC=CC=C1)OCC1=CC=CC=C1 | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][C:11]3[C:20]4[C:15](=[CH:16][CH:17]=[CH:18][CH:19]=4)[N:14]=[C:13]([C:21]4[CH:22]=[C:23]([CH:29]=[CH:30][CH:31]=4)[O:24][CH2:25][C:26]([OH:28])=O)[N:12]=3)=[CH:7][CH:8]=2)[CH:3]=[N:2]1.C1CN([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.[NH2:74][C... | 1 |
C1(=CC=CC=C1)[C@H]1C[C@H](NC1)C(=O)OC>>C1(=CC=CC=C1)[C@H]1C[C@H](NC1)CO | 5 |
ClC1=CC=C(C(N2CCN(CC2)C)C=2C=C(/C=C/C(=O)OC)C=CC2)C=C1>CO[H].[OH-].[K+]>ClC1=CC=C(C(N2CCN(CC2)C)C=2C=C(/C=C/C(=O)O)C=CC2)C=C1 | 3 |
[CH:1]([C@H:3]1[CH2:7][O:6][C:5]([CH3:9])([CH3:8])[N:4]1[C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])=[O:2].[F:17][C:18]1[CH:23]=[C:22]([CH2:24][CH2:25][N+:26]([O-:28])=[O:27])[CH:21]=[C:20]([F:29])[CH:19]=1.[F-].C([N+](CCCC)(CCCC)CCCC)CCC.[Cl-].[Na+]>O1CCCC1.C(OCC)(=O)C.O>[C:13]([O:12][C:10]([N:4]1[CH:3]([C... | 1 |
ClC1=NC=NC(=C1)Cl.Cl.NC[C@H](O)C1=CC=C(C=C1)F>>ClC1=CC(=NC=N1)NC[C@H](O)C1=CC=C(C=C1)F | 5 |
N1C(=O)NC(=O)C=C1>>IC=1C(NC(NC1)=O)=O | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([O:9][CH3:10])[C:4]=1[OH:11].CO.[Br:14]N1C(=O)CCC1=O>[H-].[Na+].C(Cl)Cl>[Br:14][C:7]1[CH:6]=[C:5]([O:9][CH3:10])[C:4]([OH:11])=[C:3]([O:2][CH3:1])[CH:8]=1 | 1 |
O=C1CCCN1C1C=C(C=C(N2CCCC2=O)C=1)C(O)=O.[F:22][C:23]1[C:32]([N:33]2[CH2:37][CH2:36][CH2:35][C:34]2=[O:38])=[CH:31][C:30]([N:39]2[CH2:43][CH2:42][CH2:41][C:40]2=[O:44])=[CH:29][C:24]=1[C:25]([O:27]C)=[O:26]>>[F:22][C:23]1[C:32]([N:33]2[CH2:37][CH2:36][CH2:35][C:34]2=[O:38])=[CH:31][C:30]([N:39]2[CH2:43][CH2:42][CH2:41][... | 1 |
BrCC1=C(C=CC=C1C)N1N=NN(C1=O)C.ClC1=C(C(=NN1C)C1=CC(=C(C=C1)O)C)C>>CC=1C(=C(C=CC1)N1N=NN(C1=O)C)COC1=C(C=C(C=C1)C1=NN(C(=C1C)Cl)C)C | 5 |
CN1CCC(CC1)CCN.C(C)(C)(C)OC(=O)N[C@@H](C(=O)O)CC(NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O>N(C)(C)C=O.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>CN1CCC(CC1)CCNC(=O)[C@@H](CC(NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O)NC(OC(C)(C)C)=O | 3 |
C(C)(=O)OC(C)=O.C(CC(=O)OCC)(=O)OCC.C(C)OC(CC(OCC)OCC)OCC>[Cl-].[Zn+2].[Cl-]>C(C)OC=CC=C(C(=O)OCC)C(=O)OCC | 3 |
C([O:8][C:9]([C@@H:11]1[CH2:15][C@@H:14]([OH:16])[CH2:13][NH:12]1)=O)C1C=CC=CC=1.[NH3:17]>>[OH:16][C@H:14]1[CH2:13][NH:12][C@H:11]([C:9]([NH2:17])=[O:8])[CH2:15]1 | 1 |
C(C1=CC=CC=C1)N.FC([C@@H]1OC1)(F)F>CC#N.[O-]S(=O)(=O)C(F)(F)F.[Li+]>C(C1=CC=CC=C1)NC[C@H](C(F)(F)F)O | 3 |
CN1C=CC2=CC(=CC=C12)B1OC(C(O1)(C)C)(C)C.O1C(=CC=C1)C1=NN=C(O1)NC(=O)C1=CC(=CC=C1)I>>O1C(=CC=C1)C1=NN=C(O1)NC(=O)C1=CC(=CC=C1)C=1C=C2C=CN(C2=CC1)C | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[C:12]3[CH2:14][CH2:15][CH2:16][C:11]3=[C:10]([NH:17][C:18]3[CH:23]=[CH:22][C:21]([CH2:24][C:25]([NH2:27])=[O:26])=[CH:20][CH:19]=3)[CH:9]=2)[CH:5]=[CH:6][CH:7]=1.C1C=C(Cl)C=C(C(OO)=[O:36])C=1>C(Cl)(Cl)Cl>[NH2:27][C:25](=[O:26])[CH2:24][C:21]1[CH:20]=[CH:19][C:18]([NH:17][C:10]2[CH... | 1 |
BrC=1C=CC(=NC1OC)/C(/N)=N/OCC(=O)C1=CC(=CC(=C1)F)Cl>C(=O)(C(F)(F)F)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.C(O)([O-])=O.[Na+]>BrC=1C=CC(=NC1OC)C1=NOCC(N1)C1=CC(=CC(=C1)F)Cl | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([CH:23]=[CH:24][C:25]=1[O:26][CH2:27][CH3:28])[NH:5][CH:6]=[C:7]([C:21]#[N:22])[C:8]([NH:10][C:11]1[CH:16]=[C:15]([O:17][CH3:18])[C:14]([Cl:19])=[CH:13][C:12]=1[Cl:20])=O.P(Cl)(Cl)(Cl)=O>C(#N)C>[Br:1][C:2]1[CH:3]=[C:4]2[C:23]([C:8]([NH:10][C:11]3[CH:16]=[C:15]([O:17][CH3:18])[C:14]([Cl:19])=[CH... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[CH2:10][CH2:11][C:12](=[O:15])[NH:13][N:14]=2)[CH:5]=[CH:6][C:7]=1[OH:8].C([O-])([O-])=O.[K+].[K+].Br[CH2:23][CH2:24][CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27]>CN(C=O)C>[C:26]([CH2:25][CH2:24][CH2:23][O:8][C:7]1[CH:6]=[CH:5][C:4]([C:9]2[CH2:10][CH2:11][C:12](=[O:15])[NH:13][N:14]=2)=[... | 1 |
CC1(OB(OC1(C)C)C(=C)C)C.BrC1=C(N(C2=C1N=C(S2)C2CCN(CC2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=2C(=C(C=1N(C2)N=CN1)C)C>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[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]>C(C)(C)(C)OC(=O)N1CCC(... | 3 |
C1(=CC=CC=C1)B(O)O.BrC=1C=C(C=CC1)C#CCCCN1C(C2=CC=CC=C2C1=O)=O>COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C1(=CC(=CC=C1)C#CCCCN1C(C2=CC=CC=C2C1=O)=O)C1=CC=CC=C1 | 3 |
COC(=O)NC(C(=O)O)C(C)C.COC(NC(CCC(F)(F)F)C(=O)N1C(CCC1)C=1NC(=CN1)C1=CC=C(C=C1)C1=CC=C(C=C1)C=1NC(=NC1)C1NCCC1)=O>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>COC(NC(CCC(F)(F)F)C(=O)N1C(CCC1)C=1NC(=CN1)C1=CC=C(C=C1)C1=CC=C(C=C1)C=1NC(=NC1)C1N(CCC1)C(C(C(C)C)NC(=O)OC)=O)=O | 3 |
COC=1C=C2CCC(C(C2=CC1C)=O)(C)C>CO[H].Cl[Pd]Cl>COC=1C=C2CCC(CC2=CC1C)(C)C | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]2[O:13][CH2:12][CH2:11][N:10]([C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])[CH2:9]2)=[CH:4][CH:3]=1.[NH:21]1[CH:25]=[C:24]([C:26](O)=[O:27])[CH:23]=[N:22]1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CN1CCOCC1>O.CN(C=O)C>[NH:21]1[CH:25]=[C:24]([C:26]([NH:1][... | 2 |
C(C)OCCBr.OC1=CC2=C(C3=CC(C(=CN3C(C2)C(COC)(C)C)C(=O)OCC)=O)C=C1OC>>C(C)OCCOC1=CC2=C(C3=CC(C(=CN3C(C2)C(COC)(C)C)C(=O)OCC)=O)C=C1OC | 5 |
C([O:3][C:4]([C:6]12C[CH:10]1[CH2:9][N:8]([S:12]([C:15]1[CH:20]=[CH:19][C:18]([CH3:21])=[CH:17][CH:16]=1)(=[O:14])=[O:13])[CH:7]2[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=O)C.C(OC(C1[C@H](C2C=CC=CC=2)N(S(C2C=CC(C)=CC=2)(=O)=O)CC=1)=O)C.CC(C[AlH]CC(C)C)C.CO>C(Cl)Cl>[C:22]1([CH:7]2[C:6]([CH2:4][OH:3])=[CH:10][CH2:9... | 1 |
N(=C=S)C1=CC(=C(C#N)C=C1)C(F)(F)F>C1CCCO1.CCN(CC)CC>OC1=CC=C(C=C1)N1C(N(C(C1(C)C)=N)C1=CC(=C(C#N)C=C1)C(F)(F)F)=S | 3 |
COC1=CC=C(CCl)C=C1.ClC=1C=CC=2SCC(NC2N1)=O>>ClC=1C=CC=2SCC(N(C2N1)CC1=CC=C(C=C1)OC)=O | 5 |
C(=O)OCC.C(CCC)#N>O.C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>C(=O)C(C#N)CC | 3 |
CC1=C(C(=O)OC)C=CC=C1C(F)(F)F>BrBr.[OH-].[Na+].[N+](=O)(O)[O-].[N+](=O)([O-])[O-].[Ag+]>BrC=1C=C(C(=C(C(=O)OC)C1)C)C(F)(F)F | 3 |
CP(C)=O.IC1=C(N)C=CC(=C1)OCC1=CC=C(C=C1)OC>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.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=C(C=C(C=C1)OCC1=CC=C(C=C1)OC)P(C)(C)=O | 3 |
CN1CCNCC1.ClC=1N=C(SC1C=C1C(C2=CC=CC=C2C1=O)=O)\N=N\C1=CC=C(C=C1)N(CC)CC>>C(C)N(C1=CC=C(C=C1)/N=N/C=1SC(=C(N1)N1CCN(CC1)C)C=C1C(C2=CC=CC=C2C1=O)=O)CC | 5 |
C1(=CC=CC=C1)C(C(=O)Cl)CC.NC[C@@H]1[C@H](C[C@@H](O1)N1C(=O)NC(=O)C(=C1)CC)O>O.[OH-].[Na+]>C(C)C=1C(NC(N([C@H]2C[C@H](O)[C@@H](CNC(C(CC)C3=CC=CC=C3)=O)O2)C1)=O)=O | 3 |
OC(C(=O)OCC)=CC1=CC=CC=C1.S(=O)(=O)(C1=CC=C(C)C=C1)OCC1(COC1)CC>CCO[H].[OH-].[K+]>C(C)C1(COC1)COC1=CC=C(C=CC(=O)O)C=C1 | 3 |
C(C)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)=O)N1C2=NC(=NC(=C2N=C1)Cl)Cl)COC(C)=O>C1CCNC1.CCN(CC)CC.C1=CC=CC=C1>ClC1=NC(=C2N=CN(C2=N1)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO)N1CCCC1 | 3 |
[NH2:1][NH2:2].C[O:4][C:5]([CH:7]([CH:17]1[CH2:22][CH2:21][N:20]([C:23]([O:25][CH2:26][C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)=[O:24])[CH2:19][CH2:18]1)[CH2:8][C:9](=O)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)=O>C(O)(=O)C>[O:4]=[C:5]1[CH:7]([CH:17]2[CH2:22][CH2:21][N:20]([C:23]([O:25][CH2:26][C:27]3[CH:32]... | 1 |
C(C)(C)(C)[Si](C1=CC=CC=C1)(C1=CC=CC=C1)Cl.O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC>O.c1cnc[nH]1.ClCCl>COC(=O)[C@H]1N(C[C@H](C1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C(=O)OC(C)(C)C | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:23][CH3:24])=[C:6]([C:21]=1[CH3:22])[C:7]([C:9]1[C:14]([CH3:15])=[CH:13][C:12]([O:16][CH3:17])=[C:11]([OH:18])[C:10]=1[O:19][CH3:20])=[O:8].C(=O)([O-])[O-].[K+].[K+].[CH2:31](OS(OCC)(=O)=O)[CH3:32].C(#N)C>O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:23][CH3:24])=[C:6]([C:21]=1[CH3:22])[C:7]([C:... | 1 |
[C:1]([C:3]1[CH:29]=[CH:28][C:6]([CH2:7][NH:8][C:9](=[O:27])[CH:10]([O:24][CH2:25][CH3:26])[N:11]2[CH:15]=[C:14]([CH3:16])[C:13]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[OH:23])=[N:12]2)=[CH:5][CH:4]=1)#[N:2].I[CH2:31][C:32]([O:34][CH2:35][CH3:36])=[O:33]>>[CH2:35]([O:34][C:32](=[O:33])[CH2:31][O:23][C:18]1[CH:19]... | 1 |
O1CCC(CC1)=O.ClC1=CC=C(CC#N)C=C1>CCO[H].[Na]>ClC1=CC=C(C=C1)C(C#N)=C1CCOCC1 | 3 |
NCCOCCNC(OC(C)(C)C)=O.COC(=O)N1C(C=CC1=O)=O>Cl.C(O)([O-])=O.[Na+]>NCCOCCN1C(C=CC1=O)=O | 3 |
C[Si](C)(C)Cl.COC1=NC(=NC=C1)NC=1C=C(C=CC1C)NC(=O)C1=CC(=NN1CC)C>>ClC1=NC(=NC=C1)NC=1C=C(C=CC1C)NC(=O)C1=CC(=NN1CC)C | 5 |
C(C1=CC=CC=C1)Br.C(CCCO)O>[OH-].[K+]>C(C1=CC=CC=C1)OCCCCO | 3 |
C[C:2]1[CH:3]=[CH:4][C:5]([S:8]([OH:11])(=[O:10])=[O:9])=[CH:6][CH:7]=1.[C:12]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[OH:31][C:32]([C:34]1[C:35](=[CH:37][CH:38]=[C:39]([CH:44]=1)S(O)(=O)=O)[OH:36])=[O:33]>CO>[S:8]([O:36][C:35]1[C:34](=[CH:44][CH:39]=[CH:38][CH:37]=1)[C:32]([O-:31])=[O:33])([OH:11])(=[O:10])=[O:9].[C:6]1... | 1 |
BrCC(=O)C12CC3CC(CC(C1)C3)C2.CC1=CC=CC(=N1)S>>C12(CC3CC(CC(C1)C3)C2)C(CSC2=NC(=CC=C2)C)=O | 5 |
C(C)(C)(C)OC(=O)N1CCC2(CN(C2)C2=NN=C(S2)C(=O)OCC)CC1.NC1CCC(CC1)OC1=CC(=C(C#N)C=C1)Cl>CO[H].ClCCl.C(=O)(C(F)(F)F)O>ClC=1C=C(OC2CCC(CC2)NC(=O)C=2SC(=NN2)N2CC3(C2)CCNCC3)C=CC1C#N | 3 |
[CH3:1][O:2][CH2:3][CH2:4][NH:5][C:6]1[CH:15]=[CH:14][C:9]([C:10]([O:12][CH3:13])=[O:11])=[C:8]([CH3:16])[C:7]=1[N+:17]([O-])=O>C1COCC1.CO>[NH2:17][C:7]1[C:8]([CH3:16])=[C:9]([CH:14]=[CH:15][C:6]=1[NH:5][CH2:4][CH2:3][O:2][CH3:1])[C:10]([O:12][CH3:13])=[O:11] | 2 |
Cl\C=C/Cl.C(C)(C)[C@H]1[C@@H](C[C@@H](CC1)C)OCCCCCCC=C>C1=CC=CC=C1>Cl\C=C/CCCCCCO[C@H]1[C@@H](CC[C@H](C1)C)C(C)C | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[S:10][CH3:11])[C:5]#[N:6].N.[H][H].[C:15]1(=O)[O:20][C:18](=[O:19])[C:17]2=[CH:21][CH:22]=[CH:23][CH:24]=[C:16]12.C(N(CC)CC)C>CO.[Ni]>[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[S:10][CH3:11])[CH2:5][N:6]1[C:18](=[O:19])[C:17]2[C:16](=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:15]1... | 2 |
ClC=1C(N(C(=CC1C(=O)O)C)C1=CC(=NC=C1C)C1=NC(=NC=C1)C(C)(C)O)=O>>ClC=1C(N(C(=CC1CO)C)C1=CC(=NC=C1C)C1=NC(=NC=C1)C(C)(C)O)=O | 5 |
BrC=1C(=C2CC(NC(C2=CC1I)=O)=O)F>O.N.C1(=CC=CC=C1)P(=O)(Cl)Cl>BrC=1C(=C2C=C(N=C(C2=CC1I)Cl)Cl)F | 3 |
O1C(=CC=C1)C=1C=C(C=O)C=CC1>O.ClCCl.[Na+].[BH4-].CCO[H]>O1C(=CC=C1)C=1C=C(C=CC1)CO | 3 |
C(C)(C)(C)[Si](OC[C@@H](C(=O)OC)C)(C1=CC=CC=C1)C1=CC=CC=C1>O.C1CCCO1.CC(C)C[AlH]CC(C)C.ClCCl.CCCCCC.C(=O)([O-])C(O)C(O)C(=O)[O-].[K+].[Na+]>O([Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C[C@@H](CO)C | 3 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][N:6]=C2N.IC.COC(C)(C)C.C([O-])([O-])=O.[Na+].[Na+].[CH3:26][N:27]([CH:29]=O)[CH3:28]>O>[Br:1][C:2]1[CH:10]=[C:9]2[C:8](=[CH:4][CH:3]=1)[NH:7][N:6]=[C:29]2[N:27]([CH3:28])[CH3:26] | 1 |
[CH2:1]([O:3][CH2:4][C:5]([CH2:22][O:23][CH2:24][CH3:25])([OH:21])[CH:6]([N+:18]([O-])=O)[CH2:7][C:8]1[CH:13]=[C:12]([O:14][CH3:15])[CH:11]=[C:10]([O:16][CH3:17])[CH:9]=1)[CH3:2]>[Ni]>[CH2:24]([O:23][CH2:22][C:5]([CH2:4][O:3][CH2:1][CH3:2])([OH:21])[CH:6]([NH2:18])[CH2:7][C:8]1[CH:9]=[C:10]([O:16][CH3:17])[CH:11]=[C:12... | 1 |
FC1=CC=C(C=C1)N1N=NC=C1>C(C)(=O)OCC.ClC=1C=C(C(=O)OO)C=CC1>FC1=CC=C(C=C1)N1N=[N+](C=C1)[O-] | 3 |
CC=1C=NC(=C(C1OC)C)C[S+](C=2NC=3C=CC(=CC3N2)OC)[O-]>CO[H].CC(=O)C.C[O-].[Na+]>CC=1C=NC(=C(C1OC)C)C[S+](C=2[N-]C=3C=CC(=CC3N2)OC)[O-].[Na+] | 3 |
C([N:3]([C:24]([C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1)([C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)[CH:4]([CH2:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[O:16][C:17]3[CH:23]=[CH:22][CH:21]=[CH:20][C:18]=3[N:19]=2)=[CH:11][CH:10]=1)[C:5](O)=[O:6])C.CCOCC.[H-].[Al+3].[... | 1 |
F[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(NC1=NC=CN=C1)=O>ClCCl.C(=O)(C(F)(F)F)O>F[C@@H]1C[C@H](NC1)C(=O)NC1=NC=CN=C1 | 3 |
[CH3:1][CH:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:11]([O:20][Si:21]([CH2:26][CH3:27])([CH2:24][CH3:25])[CH2:22][CH3:23])([C:16]([F:19])([F:18])[F:17])[C:12]([F:15])([F:14])[F:13])[CH:8]=2)[NH:3]1.CCN(C(C)C)C(C)C.[C:37]1([CH2:43][C:44](Br)=[O:45])[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1.[NH4+].[Cl-]>C(Cl)Cl.CCOCC>... | 1 |
[N+:1]([CH:4]([CH:6]([OH:16])[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[CH3:5])([O-:3])=[O:2].[C:17](OC(=O)C)(=[O:19])[CH3:18]>S(=O)(=O)(O)O.O>[C:17]([O:16][CH:6]([CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[CH:4]([N+:1]([O-:3])=[O:2])[CH3:5])(=[O:19])[CH3:18] | 2 |
[Cl-].[C:2]1([C:8]2([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)[C+:10]=[C:9]2[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[F:23][P-:24]([F:29])([F:28])([F:27])([F:26])[F:25].[Na+]>C(#N)C>[F:23][P-:24]([F:29])([F:28])([F:27])([F:26])[F:25].[C:17]1([C:8]2([C:2]3[CH:3]=[CH:4][CH:5]... | 1 |
ClC1=C(C(=O)N2CCN(CC2)C(=O)[C@H]2N(C[C@@H](C2)O)C(=O)OC(C)(C)C)C=CC(=C1)NC=1C=2N(C=CN1)C(=CN2)C2=C(C(=C(C=C2)OCC#N)F)Cl>>ClC=1C(=C(OCC#N)C=CC1C1=CN=C2N1C=CN=C2NC2=CC(=C(C=C2)C(=O)N2CCN(CC2)C(=O)[C@H]2NC[C@@H](C2)O)Cl)F | 5 |
S(Cl)([Cl:4])(=O)=O.[CH3:6][N:7]1[C:11]([CH3:12])=[N:10][N:9]=[C:8]1[C:13]1[CH:18]=[CH:17][N:16]=[CH:15][CH:14]=1.C([O-])(O)=O.[Na+]>C(Cl)Cl.CN(C=O)C>[Cl:4][CH2:12][C:11]1[N:7]([CH3:6])[C:8]([C:13]2[CH:18]=[CH:17][N:16]=[CH:15][CH:14]=2)=[N:9][N:10]=1 | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH3:13])=[N:11][N:10]=[C:9]2[CH:14]=[O:15])=[C:4]([C:16](=[O:27])[C:17]2[CH:22]=[CH:21][CH:20]=[C:19]([O:23][CH3:24])[C:18]=2[O:25][CH3:26])[CH:3]=1.[O:28]1[CH2:32][CH2:31][O:30][CH:29]1[CH2:33][Mg]Br.O.C(OCC)(=O)C>O1CCCC1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH3:13]... | 2 |
[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][OH:11].[ClH:12].[NH2:13][CH2:14][C:15](=[O:21])[CH2:16][CH2:17][C:18](O)=[O:19]>>[ClH:12].[NH2:13][CH2:14][C:15](=[O:21])[CH2:16][CH2:17][C:18]([O:11][CH2:10][CH2:9][O:8][CH2:7][CH2:6][O:5][CH2:4][CH2:3][O:2][CH3:1])=[O:19] | 2 |
N1=C2C(=CC=C1)C(=O)OC2=O.COC=1C=C2CC(N=C(C2=C2C1OC(C2)(C)C)C=2C=C(C=CC2)N)(C)C>C1CCCO1.C(C)OCC>COC=1C=C2CC(N=C(C2=C2C1OC(C2)(C)C)C=2C=C(C=CC2)N2C(C1=NC=CC=C1C2=O)=O)(C)C | 3 |
C([O:3][CH2:4][CH2:5][O:6][NH:7][C:8]([C:10]1[CH:18]=[CH:17][C:13]2[CH:14]=[N:15][S:16][C:12]=2[C:11]=1[NH:19][C:20]1[CH:25]=[CH:24][C:23]([I:26])=[CH:22][C:21]=1[F:27])=[O:9])=C.Cl>CO>[OH:3][CH2:4][CH2:5][O:6][NH:7][C:8]([C:10]1[CH:18]=[CH:17][C:13]2[CH:14]=[N:15][S:16][C:12]=2[C:11]=1[NH:19][C:20]1[CH:25]=[CH:24][C:2... | 1 |
FC(CC[C@H]([C@@H](C(=O)OC(C)(C)C)CCC(F)(F)F)C(NC1N=C(C2=C(NC1=O)C(=CC=C2)CO)C2=CC(=CC=C2)F)=O)(F)F>>FC(CC[C@H]([C@@H](C(=O)O)CCC(F)(F)F)C(NC1N=C(C2=C(NC1=O)C(=CC=C2)CO)C2=CC(=CC=C2)F)=O)(F)F | 5 |
C(C)OC(CC(=O)C)=O.C(C)(=O)OC(CBr)Br>>CC=1NC=CC1C(=O)OCC | 5 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7](B(O)O)[CH:8]=2)[CH:3]=[CH:2]1.C(=O)([O-])[O-].[K+].[K+].Br[C:20]1[CH:25]=[CH:24][C:23]([S:26]([N:29]2[CH2:43][CH2:42][C:32]3([O:37][CH2:36][C:35](=[O:38])[N:34]([CH:39]4[CH2:41][CH2:40]4)[CH2:33]3)[CH2:31][CH2:30]2)(=[O:28])=[O:27])=[CH:22][C:21]=1[F:44]>O1CCOCC1.O.C1C=CC(P(C2C=CC... | 2 |
[H-].[Na+].[I-].[CH3:4][S+](C)(C)=O.[CH3:9][C:10]1[N:11]=[C:12]2[CH:17]=[CH:16][CH:15]=[C:14](/[CH:18]=[CH:19]/[C:20]([O:22][CH2:23][CH3:24])=[O:21])[N:13]2[CH:25]=1.O>CS(C)=O>[CH3:9][C:10]1[N:11]=[C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([CH:18]3[CH2:4][CH:19]3[C:20]([O:22][CH2:23][CH3:24])=[O:21])[N:13]2[CH:25]=1 | 1 |
ClC1=NC(=C(C(=N1)Cl)F)C(F)(F)F>>FC=1C(=NC(=NC1C(F)(F)F)N1C=NC=C1)N1C=NC=C1 | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.BrC1=CN=C2C(=N1)C(=CN2)C(=O)NC(C)(C)C>>BrC1=CN=C2C(=N1)C(=CN2C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)NC(C)(C)C | 5 |
C(C1=CC=CC=C1)(=O)Br.[NH+]1(C=CC=2C1=NC=CC2)[O-]>>BrC1=CC=C2C(=N1)N(C=C2)C(=O)C2=CC=CC=C2 | 5 |
Cl.[NH2:2][C:3]1[N:4]=[C:5](Cl)[C:6]2[C:15]3[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=3)[NH:9][C:7]=2[N:8]=1.[Br:17][C:18]1[CH:19]=[C:20]([CH:22]=[CH:23][CH:24]=1)[NH2:21]>CC(O)C.CO>[NH2:2][C:3]1[N:4]=[C:5]([NH:21][C:20]2[CH:22]=[CH:23][CH:24]=[C:18]([Br:17])[CH:19]=2)[C:6]2[C:15]3[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=3)[N... | 1 |
ClCC(=O)Cl.Br.C(C)ON=C(C(=O)OCC)C=1N=C(SC1)N>C(C)(=O)OCC.CN(C(C)=O)C>C(C)ON=C(C(=O)OCC)C=1N=C(SC1)N(C(=O)C)Cl | 3 |
ClC(=O)OC(C)Cl.C(C1=CC=CC=C1)N1CCOC2=C(C1)C=CN=C2Cl>CC#N>ClC1=NC=CC=2CNCCOC21 | 3 |
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