smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC1=NC(=CC=C1)Cl.Cl.N1CCC1>C([O-])([O-])=O.[K+].[K+].CS(=O)C>N1(CCC1)C1=NC(=CC=C1)Cl | 3 |
C(C1=CC=CC=C1)OC(=O)N([C@H](C(=O)O)C)C.NC(C(=O)N1C(CC(C1)O)C(=O)C1=CNC2=CC(=CC=C12)F)C(C)(C)C>CN1C(CCC1)=O.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C1=CC=CC=C1)OC(N(C)C(C)C(NC(C(C)(C)C)C(=O)N1C(CC(C1)O)C(=O)C1=CNC2=CC(=CC=C12)F)=O)=O | 3 |
[CH3:1][C:2]1([CH3:10])[C:6](=[O:7])[CH2:5][C:4]([CH3:9])([CH3:8])[O:3]1.C[O-].[Na+].[Br:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][CH:22]=2)=[CH:17][C:16]=1[CH:28]=O>COCCOC>[Br:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][CH:22]=2)=[CH:17][C:16]=1[CH:... | 1 |
C(C1=CC=CC=C1)OC(=O)N1[C@H](CN(CC1)C=1C2=C(N=C(N1)OC[C@H]1N(C[C@@H](C1)OCCOCCOC1OCCCC1)C)CN(CC2)C(=O)OC(C)(C)C)CC#N>>C(#N)C[C@@H]1N(CCN(C1)C=1C2=C(N=C(N1)OC[C@H]1N(C[C@@H](C1)OCCOCCO)C)CNCC2)C(=O)OCC2=CC=CC=C2 | 5 |
[Cl-].O[NH3+:3].[C:4](=[O:7])([O-])[OH:5].[Na+].CS(C)=O.[CH2:13]([C:15]1[S:52][C:18]2[N:19]([CH2:37][C:38]3[CH:43]=[CH:42][C:41]([C:44]4[C:45]([C:50]#[N:51])=[CH:46][CH:47]=[CH:48][CH:49]=4)=[CH:40][CH:39]=3)[C:20](=[O:36])[N:21]([CH:24]([CH3:35])[C:25]([C:27]3[CH:32]=[CH:31][C:30]([O:33][CH3:34])=[CH:29][CH:28]=3)=[O:... | 1 |
CCN(CC)C=1C=CC=CC1.O=C1C=C(NC=2N1N=CC2)C2=CC=C(C(=O)OC)C=C2>P(=O)(Cl)(Cl)Cl>ClC1=CC(=NC=2N1N=CC2)C2=CC=C(C(=O)OC)C=C2 | 3 |
C(Cl)(=O)C(Cl)=O.CS(C)=O.[Cl:11][C:12]1[C:13]([N:28]2[CH2:33][CH2:32][CH:31]([C:34]([O:36][CH3:37])=[O:35])[CH2:30][CH2:29]2)=[N:14][CH:15]=[C:16]([C:18](=[O:27])[NH:19][CH2:20][CH:21]([OH:26])[CH2:22][CH2:23][CH2:24][CH3:25])[CH:17]=1>C(Cl)Cl>[Cl:11][C:12]1[C:13]([N:28]2[CH2:29][CH2:30][CH:31]([C:34]([O:36][CH3:37])=[... | 2 |
C(C)(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(NC1=CC(=CC(=C1)C1=NN=NN1)Br)=O>ClCCl.C(=O)(C(F)(F)F)O>BrC=1C=C(C=C(C1)C1=NN=NN1)NC(=O)[C@H]1N[C@@H]2C[C@@H]2C1 | 3 |
ClC1=NC=C(C=C1)C#N.OC1=C(C=C(C=O)C=C1)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(=O)C1=CC(=C(OC2=NC=C(C#N)C=C2)C=C1)C | 3 |
COC=1C=C(C=C(C1OC)[N+](=O)[O-])C(C(C#N)C1=NC=CC=C1)=O>O.ClCCl.B(Br)(Br)Br>OC=1C=C(C=C(C1O)[N+](=O)[O-])C(C(C#N)C1=NC=CC=C1)=O | 3 |
CN1[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:12][C:11]([NH:14][C:15]3[N:16]=[CH:17][C:18]4[C:39](=[O:40])[N:22]5[N:23]([C:33]6[CH:38]=[CH:37][CH:36]=[CH:35][N:34]=6)[C:24]6[CH:25]=[C:26](C(O)=O)[CH:27]=[CH:28][C:29]=6[C:21]5=[N:20][C:19]=4[N:41]=3)=[CH:10][CH:9]=2)[CH2:4][CH2:3]1.[Cl-].[NH4+:43].Cl.[CH3:45][N:46](C)CCCN=C=... | 1 |
COC1=CC2=C(SC(=C2C)C(=O)N2CCOCC2)C=C1OC>BrN1C(CCC1=O)=O.C(Cl)(Cl)(Cl)Cl.CC(C)(C#N)/N=N/C(C)(C)C#N>BrCC=1C2=C(SC1C(=O)N1CCOCC1)C=C(C(=C2)OC)OC | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[S:8]([C@H:11]1[CH2:15][NH:14][C@H:13]([C:16]([NH:18][C:19]2([C:22]#[N:23])[CH2:21][CH2:20]2)=[O:17])[CH2:12]1)(=[O:10])=[O:9].[O:24]1[CH2:29][CH2:28][CH:27]([N:30]2[CH2:33][CH2:32][CH:31]2[C:34]([O-:36])=[O:35])[CH2:26][CH2:25]1.[Li+]>>[CH:34]([OH:36])=[O:35].[Cl:1][C:2]1[C... | 1 |
[OH:1][CH:2]1[CH:7]([C:8]2[CH:13]=[CH:12][C:11]([CH3:14])=[CH:10][CH:9]=2)[CH2:6][CH2:5][N:4]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:3]1.Br[CH2:23][C:24]1[CH:33]=[CH:32][C:31]2[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=2)[CH:25]=1>>[CH:25]1[C:26]2[C:31](=[CH:30][CH:29]=[CH:28][CH:27]=2)[CH:32]=[CH:33][... | 1 |
Cl.Cl.O=C1CC2(CCNCC2)OC2=CC=C(C=C12)C=1C=NC=C(C(=O)O)C1.COC1=C(C(=CC(=C1)C(=O)O)OC)C1=CC=CC=C1>N(C)(C)C=O.CCN(CC)CC.C(=O)(C=1NC=CN1)C=1NC=CN1>COC1=C(C(=CC(=C1)C(=O)N1CCC2(CC1)OC1=CC=C(C=C1C(C2)=O)C=2C=C(C=NC2)C(=O)O)OC)C2=CC=CC=C2 | 3 |
C(C1=CC=CC=C1)OC1=C(C=CC(=C1)OCCCC=1C(=NN(C1)C1=NC=C(C=C1)C(F)(F)F)OCC)CCC(=O)OCC>C1CCCO1.CCO[H].[OH-].[Na+]>C(C1=CC=CC=C1)OC1=C(C=CC(=C1)OCCCC=1C(=NN(C1)C1=NC=C(C=C1)C(F)(F)F)OCC)CCC(=O)O | 3 |
O.[CH2:2](I)I.[CH3:5][C:6]1[CH2:11][CH2:10][CH2:9][C:8]([CH3:13])([CH3:12])[C:7]=1[CH2:14][OH:15]>CC(O)=O.[Zn]>[CH3:13][C:8]1([CH3:12])[CH2:9][CH2:10][CH2:11][C:6]2([CH3:2])[C:7]1([CH2:14][OH:15])[CH2:5]2 | 1 |
ClC1=NC=CC(=N1)Cl.N1N=CC2=CC=C(C=C12)C1=CC=CC(=N1)[C@H](CCC)N[S@](=O)C(C)(C)C>N(C)(C)C=O.O.[H-].[Na+]>ClC1=NC=CC(=N1)N1N=CC2=CC=C(C=C12)C1=CC=CC(=N1)[C@H](CCC)N[S@](=O)C(C)(C)C | 3 |
ClC=1C=C2C(=C(C(OC2=C(C1)Cl)=O)C(=O)NCC(=O)O)O>ClS(Cl)=O.CCO[H]>C(C)OC(CNC(=O)C=1C(OC2=C(C=C(C=C2C1O)Cl)Cl)=O)=O | 3 |
[H-].[Na+].C(OP([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])(OCC)=O)C.[CH2:17]([C@H:19]1[C@@H:23]([C:24]2[N:28]3[C:29]4[CH:35]=[CH:34][N:33]([S:36]([C:39]5[CH:45]=[CH:44][C:42]([CH3:43])=[CH:41][CH:40]=5)(=[O:38])=[O:37])[C:30]=4[N:31]=[CH:32][C:27]3=[N:26][N:25]=2)[CH2:22][C:21](=O)[CH2:20]1)[CH3:18].C([O-])(O)=O.[N... | 1 |
[N:1]1[CH:6]=[CH:5][N:4]=[CH:3][C:2]=1[CH:7]([N:9]1[CH2:14][CH2:13][C:12](=O)[CH2:11][CH2:10]1)[CH3:8].[O:16]=[C:17]1[N:21]([CH:22]2[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]2)[C:20]2[CH:28]=[CH:29][CH:30]=[CH:31][C:19]=2[NH:18]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C([O-])([O-])=O.[Na+].[Na+]>ClCCl.C(O)(=O)C.ClCCCl>[N:1]... | 1 |
[CH2:1]([C:3]1[CH:26]=[CH:25][CH:24]=[C:23]([CH3:27])[C:4]=1[CH2:5][NH:6][C:7]1[CH:12]=[C:11]([O:13][CH2:14][CH2:15][O:16][CH3:17])[N:10]=[C:9]([NH:18][CH3:19])[C:8]=1[N+:20]([O-])=O)[CH3:2]>CO.[Ni]>[NH2:20][C:8]1[C:9]([NH:18][CH3:19])=[N:10][C:11]([O:13][CH2:14][CH2:15][O:16][CH3:17])=[CH:12][C:7]=1[NH:6][CH2:5][C:4]1... | 2 |
FC=1C=C(C(=O)O)C=C(C1C)C1=C(C=2N(C=C1)N=C(C2C(NC)=O)C2=CC=C(C=C2)F)F.FC(C(=O)[O-])(F)F.CC1=NOC(=N1)C1(CC1)[NH3+]>>FC=1C=2N(C=CC1C1=C(C(=CC(=C1)C(NC1(CC1)C1=NC(=NO1)C)=O)F)C)N=C(C2C(=O)NC)C2=CC=C(C=C2)F | 5 |
COC(C1=CC(=CC=C1)C1=NC=CC=C1)=O>O.CO[H].[OH-].[Na+]>N1=C(C=CC=C1)C=1C=C(C(=O)O)C=CC1 | 3 |
C(O)CN.FC=1C=C(C(=NC1)NC(C(C)(C)C)=O)C=O>O.CO[H].[Na+].[BH4-].C(C)(=O)O>FC=1C=C(C(=NC1)NC(C(C)(C)C)=O)CNCCO | 3 |
C(#N)C(=O)OC.C(C)(C)(C)OC(=O)N1C2CC(CC1CC2)=O>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>O=C1C(C2CCC(C1)N2C(=O)OC(C)(C)C)C(=O)OC | 3 |
CS(=O)(=O)OC[C@H]1COC2=C(O1)C=CC=C2.N1(CCNCCC1)C1=C(C(=O)OC)C=CC=N1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>O1C2=C(OC[C@@H]1CN1CCN(CCC1)C1=C(C(=O)OC)C=CC=N1)C=CC=C2 | 3 |
C(C)(=O)Cl.C1=CC=CC=2OC3=C(C21)C=CC=C3>[Al](Cl)(Cl)Cl.Cl.[N+](=O)([O-])CC>C(C)(=O)C=1C=CC2=C(OC3=C2C=CC=C3)C1 | 3 |
[N:1]12[CH2:8][CH2:7][CH:4]([CH2:5][CH2:6]1)[C@@H:3]([OH:9])[CH2:2]2.N1C2C(=CC=C3C=2N=CC=C3)C=CC=1.C([O-])([O-])=O.[Cs+].[Cs+].[F:30][C:31]1[CH:32]=[C:33](I)[CH:34]=[CH:35][CH:36]=1>C1(C)C=CC=CC=1.C(OCC)(=O)C.[Cu]I>[F:30][C:31]1[CH:36]=[C:35]([CH:34]=[CH:33][CH:32]=1)[O:9][C@@H:3]1[CH:4]2[CH2:7][CH2:8][N:1]([CH2:6][CH2... | 2 |
Br[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([NH2:12])=[CH:4][CH:3]=1.[CH:13]1(B(O)O)[CH2:15][CH2:14]1.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>C1(C)C=CC=CC=1.O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(P(C2CCCCC2)C2CCCCC2)CCCCC1>[CH:13]1([C:2]2[C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[C:5]([NH2:12])=[CH:4][CH:3]=2... | 2 |
COC1=C(C=O)C=CC(=C1OC)OC>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>COC1=C(C=CC(=C1OC)OC)O | 3 |
ClCC=1SC=C(N1)C(=O)Cl.BrC=1C=C(C=2C=NN(C2C1)S(=O)(=O)C1=CC=C(C=C1)C)N>>BrC1=CC(=C2C=NN(C2=C1)S(=O)(=O)C1=CC=C(C=C1)C)NC(=O)C=1N=C(SC1)CCl | 5 |
[C:1]([O:5][C:6]([N:8]([CH2:12][C:13]([OH:15])=O)[CH2:9][CH2:10][CH3:11])=[O:7])([CH3:4])(C)C.[C:16]12([NH2:26])[CH2:25][CH:20]3[CH2:21][CH:22]([CH2:24][CH:18]([CH2:19]3)[CH2:17]1)[CH2:23]2.[CH:27](N(CC)C(C)C)(C)[CH3:28]>C(Cl)Cl>[C:16]12([NH:26][C:13](=[O:15])[CH2:12][N:8]([C:6]([O:5][CH2:1][CH2:4][CH2:27][CH3:28])=[O:... | 1 |
[Br:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([CH3:14])([CH3:13])[CH2:7][CH2:8][C:9]2=O)=[CH:4][CH:3]=1.[C:15]([Mg]Cl)([CH3:18])([CH3:17])[CH3:16].C1(C)C=CC(S(O)(=O)=O)=CC=1>O1CCCC1>[Br:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([CH3:14])([CH3:13])[CH2:7][CH:8]=[C:9]2[C:15]([CH3:18])([CH3:17])[CH3:16])=[CH:4][CH:3]=1 | 1 |
C(C1=CC=CC=C1)OC=1C(=CC(=C(C(=O)N2C(CCC2)CO)C1)[N+](=O)[O-])OC>>NC1=C(C(=O)N2C(CCC2)CO)C=C(C(=C1)OC)OCC1=CC=CC=C1 | 5 |
[Si]([O:18][CH:19]1[CH2:22][N:21]([C:23]2[O:24][CH:25]=[C:26]([C:28]#[N:29])[N:27]=2)[CH2:20]1)(C(C)(C)C)(C1C=CC=CC=1)C1C=CC=CC=1.[F-].C([N+](CCCC)(CCCC)CCCC)CCC>O1CCCC1>[C:28]([C:26]1[N:27]=[C:23]([N:21]2[CH2:22][CH:19]([OH:18])[CH2:20]2)[O:24][CH:25]=1)#[N:29] | 1 |
C([O:3][C:4]([C:6]1([C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:20]=[CH:19][C:18]([C:21]4[S:22][C:23]([F:39])=[CH:24][C:25]=4[NH:26][C:27]([O:29][C@@H:30]([C:32]4[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=4[CH3:38])[CH3:31])=[O:28])=[CH:17][C:16]=3[O:40][CH3:41])=[CH:11][CH:10]=2)[CH2:8][CH2:7]1)=[O:5])C.O1CCCC1.[OH-].[Na+].Cl>C(... | 2 |
CC1(OB(OC1(C)C)C=1C=NC(=C(C#N)C1)N1CCC(CC1)C=1OC(=NN1)C(F)(F)F)C.BrC1=CC=C(C=C1)N1C=NN(C1=O)C(C)C>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)(C)N1N=CN(C1=O)C1=CC=C(C=C1)C=1C=NC(=C(C#N)C... | 3 |
C(\C=C\C)=O.C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl.Cl.C1(CCC1)OC=1C=C(C(=C(N)C1)F)F>>Cl.C1(CCC1)OC1=C2C=CC(=NC2=C(C(=C1)F)F)C | 5 |
C[Si](C)(C)[CH:3]1[S:8][CH2:7][CH2:6][CH2:5][S:4]1.[Li]CCCC.[CH2:16]([CH:19]1[CH2:24][CH2:23][CH:22]([CH:25]2[CH2:32][C:27]3([CH2:30][C:29](=O)[CH2:28]3)[CH2:26]2)[CH2:21][CH2:20]1)[CH2:17][CH3:18]>C1COCC1>[CH2:16]([CH:19]1[CH2:20][CH2:21][CH:22]([CH:25]2[CH2:32][C:27]3([CH2:30][C:29](=[C:3]4[S:8][CH2:7][CH2:6][CH2:5][... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH2:9][C@@H:10]3[N:16]([CH:17]=2)[C:15](=[O:18])[C:14]2[CH:19]=[C:20]([O:61][CH3:62])[C:21]([O:23][CH2:24][CH2:25][CH2:26][O:27][C:28]4[C:58]([O:59][CH3:60])=[CH:57][C:31]5[C:32](=[O:56])[N:33]6[CH:48]=[C:47](S(C(F)(F)F)(=O)=O)[CH2:46][C@H:34]6[C:35](=[O:45])[N:36]([CH2:37][O:38][... | 1 |
C(#C)[Si](C)(C)C.COC1=C(C=O)C=CC(=C1)C(F)(F)F>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>COC1=C(C=CC(=C1)C(F)(F)F)C(C#C[Si](C)(C)C)O | 3 |
[CH2:1]([N:8]1[C@H:12]2[CH2:13][S:14][C:15](O)([CH2:16][CH2:17][CH2:18][CH2:19][C:20]34[CH2:29][CH:24]5[CH2:25][CH:26]([O:28][CH:22]([O:23]5)[O:21]3)[CH2:27]4)[C@H:11]2[N:10]([CH2:31][C:32]2[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=2)[C:9]1=[O:38])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=C... | 1 |
CN(C=1C=CC=C2C=C(NC12)C=1SC(CN1)CC(=O)O)S(=O)(=O)C=1SC=CN1>>CN(C=1C=CC=C2C=C(NC12)C=1SC(CN1)CC(=O)N)S(=O)(=O)C=1SC=CN1 | 5 |
[C:1]([NH2:5])([CH3:4])([CH3:3])[CH3:2].[Br:6][C:7]1[C:8](Cl)=[N:9][C:10]([Cl:13])=[N:11][CH:12]=1.C(N(CC)CC)C>C(#N)C>[Br:6][C:7]1[C:8]([NH:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[N:9][C:10]([Cl:13])=[N:11][CH:12]=1 | 1 |
[Cl:1][C:2]1[C:3](/[CH:16]=[CH:17]/[C@H:18]2[O:23][C:22](=[O:24])[CH2:21][C@@H:20]([OH:25])[CH2:19]2)=[C:4]([C:9]2[CH:14]=[CH:13][C:12]([F:15])=[CH:11][CH:10]=2)[CH:5]=[C:6]([Cl:8])[CH:7]=1>CCOCC>[Cl:1][C:2]1[C:3](/[CH:16]=[CH:17]/[C@@H:18]2[O:23][C:22](=[O:24])[CH2:21][C@@H:20]([OH:25])[CH2:19]2)=[C:4]([C:9]2[CH:10]=[... | 1 |
BrCC(C)=O.OC1=C(C=CC(=C1)SC)C(C(C)C)=O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)C1=C(OC2=C1C=CC(=C2)SC)C(C)=O | 3 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([OH:10])=[C:6]([CH:9]=1)[CH:7]=O.[CH3:11][N:12]1[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]1.[S:18]1[CH2:24][C:22](=[O:23])[NH:21][C:19]1=S>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([OH:10])=[C:6](/[CH:7]=[C:24]2/[C:22](=[O:23])[N:21]=[C:19]([N:15]3[CH2:16][CH2:17][N:12]([CH3:11])[CH2:13][CH2:14]3)[S:18]... | 2 |
ClCC(=O)Cl.CC=1N(C(=CC1)C)C1=CC(=C(C#N)C=C1F)F>ClCCl.C(O)([O-])=O.[Na+].CC[Al](CC)Cl>ClCC(=O)C1=C(N(C(=C1)C)C1=CC(=C(C#N)C=C1F)F)C | 3 |
CN([CH2:4][C:5]1C=C(O)C=C[CH:10]=1)C.[CH3:12][N:13]([CH2:15][C:16]1[CH:17]=[C:18]([CH:25]=[CH:26][CH:27]=1)[O:19][CH2:20][CH2:21][CH2:22][CH:23]=[O:24])[CH3:14]>>[N:13]1([CH2:15][C:16]2[CH:17]=[C:18]([CH:25]=[CH:26][CH:27]=2)[O:19][CH2:20][CH2:21][CH2:22][CH:23]=[O:24])[CH2:14][CH2:10][CH2:5][CH2:4][CH2:12]1 | 1 |
[Si](C)(C)(C(C)(C)C)OCCOC1=CC=C(C=C1C1=CC=C(C=C1)S(=O)(=O)C)C1=NC2=CC(=CC(=C2C(N1)=O)OC)OC>>OCCOC1=CC=C(C=C1C1=CC=C(C=C1)S(=O)(=O)C)C1=NC2=CC(=CC(=C2C(N1)=O)OC)OC | 5 |
[C:1]([NH:4][C@H:5]([CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([N+:18]([O-:20])=[O:19])[CH:13]=1)[C:6](OCC)=[O:7])(=[O:3])[CH3:2].[BH4-].[Na+]>C(O)C>[OH:7][CH2:6][C@H:5]([NH:4][C:1](=[O:3])[CH3:2])[CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([N+:18]([O-:20])=[O:19])[CH:13]=1 | 1 |
[CH3:1][O:2][C:3](=[O:16])[CH2:4][NH:5][CH2:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]([CH3:15])[CH3:14])=[CH:9][CH:8]=1.C(N(C(C)C)CC)(C)C.[CH:26]1([CH2:29][O:30][C:31]2[CH:36]=[CH:35][C:34]([S:37](Cl)(=[O:39])=[O:38])=[CH:33][CH:32]=2)[CH2:28][CH2:27]1>CN(C1C=CN=CC=1)C.C(Cl)Cl>[CH3:1][O:2][C:3](=[O:16])[CH2:4][N:5]([S:37]([... | 1 |
Cl.FC=1C=C(C=CC1C(=O)N1CCNCC1)N1C(=CC2=CC=CC=C12)C.C(C)(C)(C)OC(=O)NC1(CC1)C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>FC1=C(C(=O)N2CCN(CC2)C(=O)C2(CC2)NC(OC(C)(C)C)=O)C=CC(=C1)N1C(=CC2=CC=CC=C12)C | 3 |
C1(CC=CC1)C(=O)OCC1=CC=CC=C1>O.C1CCCO1.C[N+]1(CCOCC1)[O-].[Os](=O)(=O)(=O)=O.[O-]S(=O)[O-].[Na+].[Na+]>OC1CC(CC1O)C(=O)OCC1=CC=CC=C1 | 3 |
[CH:1]1([C:9]([N:11]2[CH2:16][CH2:15][N:14]([CH:17]3[CH2:20][CH2:19][CH2:18]3)[CH2:13][CH2:12]2)=[O:10])[C:3]2([CH2:8][CH2:7][NH:6][CH2:5][CH2:4]2)[CH2:2]1.Cl[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][N:23]=1>>[CH:17]1([N:14]2[CH2:15][CH2:16][N:11]([C:9]([CH:1]3[C:3]4([CH2:8][CH2:7][N:6]([C:22]5[CH:27]=[CH:26][CH:25]=[CH:24... | 2 |
[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[C:3]([N:10]2[CH2:15][CH2:14][N:13]([CH2:16][CH2:17][CH2:18][C:19]3[CH:20]=[C:21]4[C:25](=[CH:26][CH:27]=3)[C:24]([CH3:29])([CH3:28])[C:23](=[O:30])[C:22]4([CH3:32])[CH3:31])[CH2:12][CH2:11]2)=[N:2]1.[CH3:33][S:34]([OH:37])(=[O:36])=[O:35]>C(OCC)(=O)C>[CH3:33][S:34]([OH:37])... | 2 |
SC1=CC=CC=2N1C=CN2.ClCCCCN1C(N2C(S(CCC2)(=O)=O)=C(C1=O)C(C)C)=O>N(C)(C)C=O.O.[I-].[Na+].[H-].[Na+]>N=1C=CN2C1C=CC=C2SCCCCN2C(N1C(S(CCC1)(=O)=O)=C(C2=O)C(C)C)=O | 3 |
C(C1=CC=CC=C1)OC(NC(=N)C1=CC=C(C=C1)CNC(=O)[C@H]1N(CC1)C([C@@H](C1CCCCC1)N)=O)=O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.C(C)(=O)OCC.C(C)(=O)OC(C)=O>C(C1=CC=CC=C1)OC(NC(=N)C1=CC=C(C=C1)CNC(=O)[C@H]1N(CC1)C([C@@H](C1CCCCC1)NC(C)=O)=O)=O | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11]2[N:12]=[C:13]([NH:23][CH2:24][CH3:25])[S:14][C:15]=2[C:16]2[CH:21]=[CH:20][N:19]=[C:18](Cl)[N:17]=2)[CH:6]=[C:7]([O:9][CH3:10])[CH:8]=1.[F:26][C:27]1[CH:28]=[C:29]([NH2:42])[CH:30]=[CH:31][C:32]=1[N:33]1[CH2:38][CH2:37][N:36]([CH2:39][CH2:40][F:41])[CH2:35][CH2:34]1>C(O)C(F)(F)F>[F... | 2 |
ClC1=C(C(=O)N[C@H](C(=O)OC)CC2=CC(=CC=C2)[N+](=O)[O-])C=C(C=C1)Cl>CO[H].[Zn].[Cl-].[NH4+]>NC=1C=C(C=CC1)C[C@@H](C(=O)OC)NC(C1=C(C=CC(=C1)Cl)Cl)=O | 3 |
O.C1(C)C=CC(S(O)(=O)=O)=CC=1.[C:13]([O:21][C@H:22]1[C@@H:27]2[O:28]C(C)(C)[O:30][C@@H:26]2[CH:25]=[C:24]([C:33]([O:35][CH3:36])=[O:34])[CH2:23]1)(=[O:20])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>CO>[C:13]([O:21][C@H:22]1[C@H:27]([OH:28])[C@H:26]([OH:30])[CH:25]=[C:24]([C:33]([O:35][CH3:36])=[O:34])[CH2:23]1)(=[O:... | 1 |
CO[CH2:3][CH2:4]OC.Br[C:8]1[CH:20]=[CH:19][C:11]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])=[C:10]([NH:21][C:22]2[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=2)[CH:9]=1.C(B1OC(C)(C)C(C)(C)O1)=C.C(=O)([O-])[O-].[K+].[K+]>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... | 1 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[O:5][CH:4]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:3]=1[CH:18]=[O:19].[F-:20].[Cs+].O>CN(C)C=O>[F:20][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[O:5][CH:4]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:3]=1[CH:18]=[O:19] | 1 |
C([NH:4][C:5]1[CH:9]=[CH:8][N:7]([C:10]2[CH:15]=[CH:14][C:13]([Br:16])=[CH:12][CH:11]=2)[C:6]=1[C:17]([O:19][CH2:20][CH3:21])=[O:18])(=O)C.[ClH:22]>C(O)C>[ClH:22].[NH2:4][C:5]1[CH:9]=[CH:8][N:7]([C:10]2[CH:11]=[CH:12][C:13]([Br:16])=[CH:14][CH:15]=2)[C:6]=1[C:17]([O:19][CH2:20][CH3:21])=[O:18] | 2 |
ClC=1C=C2C(CC(NC2=CC1)C1=C(N)C=CC=C1)(C)C>ClCCl.c1ccncc1.C(C)S(=O)(=O)Cl>ClC=1C=C2C(CC(NC2=CC1)C1=C(C=CC=C1)NS(=O)(=O)CC)(C)C | 3 |
[Na].[OH:2][C:3]1[C:10]([OH:11])=[C:9]([OH:12])[CH:8]=[CH:7][C:4]=1[CH:5]=[O:6].[OH-].[Na+].[CH3:15]OS(OC)(=O)=O.Cl>O>[OH:2][C:3]1[C:10]([OH:11])=[C:9]([O:12][CH3:15])[CH:8]=[CH:7][C:4]=1[CH:5]=[O:6] | 1 |
C(C)(C)(C)OC(=O)NCCSC1=CC=C(C(=O)OC)C=C1>>CC(C)(C)OC(=O)NCCSC1=CC=C(C(=O)O)C=C1 | 5 |
[NH2:1][C:2]1[C:11]([Cl:12])=[N:10][CH:9]=[CH:8][C:3]=1[C:4](OC)=[O:5].[H-].[H-].[H-].[H-].[Li+].[Al+3].[Cl-].[NH4+]>>[NH2:1][C:2]1[C:11]([Cl:12])=[N:10][CH:9]=[CH:8][C:3]=1[CH2:4][OH:5] | 2 |
[OH:1][C:2]1[C:6]2[CH2:7][N:8]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:9][CH2:10][CH2:11][C:5]=2[O:4][N:3]=1.[CH2:19](Br)[C:20]#[CH:21]>>[CH2:21]([O:1][C:2]1[C:6]2[CH2:7][N:8]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:9][CH2:10][CH2:11][C:5]=2[O:4][N:3]=1)[C:20]#[CH:19] | 1 |
C(C=C)(=O)OC(C=C)=O.ClC1=C(N=C(C=2C(N3[C@@H](COC21)CNCC3)=O)C=3C(=NN(C3)C)C)C3=C(C=CC=C3OC)F>ClCCl.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>C(C=C)(=O)N1C[C@@H]2COC3=C(C(N2CC1)=O)C(=NC(=C3Cl)C3=C(C=CC=C3OC)F)C=3C(=NN(C3)C)C | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH2:12][CH:11]([CH2:13][OH:14])[O:10][N:9]=2)=[CH:4][CH:3]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O[C:35]1[CH:39]=[CH:38][O:37][N:36]=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>O1CCCC1>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH2:12][CH:11]([CH2:13][O:14][C:35]3[CH:39]=[CH:38][O:37][N:36]=3)[O:1... | 1 |
[Cl-].O[NH3+:3].[C:4](=[O:7])([O-])[OH:5].[Na+].CS(C)=O.[CH2:13]([C:17]1[N:18]=[C:19]([CH3:47])[N:20]([C:39]2[CH:44]=[CH:43][CH:42]=[C:41]([CH:45]=[CH2:46])[CH:40]=2)[C:21](=[O:38])[C:22]=1[CH2:23][C:24]1[CH:29]=[CH:28][C:27]([C:30]2[C:31]([C:36]#[N:37])=[CH:32][CH:33]=[CH:34][CH:35]=2)=[CH:26][CH:25]=1)[CH2:14][CH2:15... | 1 |
ClC=1C2=C(N=CN1)C=C(S2)C(=O)N.N1=CC=C(C=C1)CCCNC(OC(C)(C)C)=O>CC#N.C(C)(C)N(C(C)C)CC>C(N)(=O)C1=CC=2N=CN=C(C2S1)N1CCC(CC1)CCCNC(OC(C)(C)C)=O | 3 |
[OH:1][CH2:2][CH:3]1[O:17][C:6]2=[C:7]3[C:12](=[C:13]([CH3:15])[CH:14]=[C:5]2[CH2:4]1)[NH:11][C:10](=[O:16])[CH:9]=[CH:8]3.[C:18](OC(=O)C)(=[O:20])[CH3:19]>N1C=CC=CC=1>[C:18]([O:1][CH2:2][CH:3]1[O:17][C:6]2=[C:7]3[C:12](=[C:13]([CH3:15])[CH:14]=[C:5]2[CH2:4]1)[NH:11][C:10](=[O:16])[CH:9]=[CH:8]3)(=[O:20])[CH3:19] | 1 |
[C:1]([C:8]1NC=CN=1)([C:3]1NC=CN=1)=O.[CH:13]([OH:15])=O.[CH2:16]([O:23][C@H:24]([C@H:28]([O:50][CH2:51][C:52]1[CH:57]=[CH:56][CH:55]=[CH:54][CH:53]=1)[C@H:29]([O:42][CH2:43][C:44]1[CH:49]=[CH:48][CH:47]=[CH:46][CH:45]=1)[CH2:30][O:31][Si:32]([CH:39]([CH3:41])[CH3:40])([CH:36]([CH3:38])[CH3:37])[CH:33]([CH3:35])[CH3:34... | 2 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[N:10]=[C:11]([C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=2)[NH:12][CH:13]=1.[Br:22][C:23]1[CH:30]=[CH:29][C:26]([CH2:27]Br)=[CH:25][CH:24]=1>>[Br:22][C:23]1[CH:30]=[CH:29][C:26]([CH2:27][N:12]2[CH:13]=[C:9]([C:3]3[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7... | 2 |
[Na].[NH2:2][C:3]1[C:12]2[C:7](=[CH:8][C:9]([S:14]([OH:17])(=[O:16])=[O:15])=[CH:10][C:11]=2[OH:13])[CH:6]=[C:5]([S:18]([OH:21])(=[O:20])=[O:19])[C:4]=1N=[N:23][C:24]1[CH:29]=[C:28]([S:30]([OH:33])(=[O:32])=[O:31])[CH:27]=[CH:26][C:25]=1[S:34]([OH:37])(=[O:36])=[O:35]>O>[NH2:23][C:24]1[C:25]([S:34]([OH:37])(=[O:36])=[O... | 1 |
CN(N)C(=O)OC(C)(C)C.FC1=C(C=C(C=C1)C(F)(F)F)B(O)O>>C(C)(C)(C)OC(=O)N(NC1=C(C=CC(=C1)C(F)(F)F)F)C | 5 |
[Na].[CH2:2]([NH:9][C:10]1[N:19]=[C:18]2[C:13]([C:14]([N:26]3[CH2:31][CH2:30][S:29](=[O:32])[CH2:28][CH2:27]3)=[N:15][C:16]([N:20]3[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]3)=[N:17]2)=[N:12][C:11]=1Cl)[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH3:34][OH:35]>O1CCOCC1>[CH2:2]([NH:9][C:10]1[N:19]=[C:18]2[C:13]([C:14]([N:26]... | 1 |
[Br:1][C:2]1[C:3](=[O:14])[NH:4][CH:5]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[N:7]=1.[CH2:15](Br)[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>C(=O)([O-])[O-].[Ag+2].C1(C)C=CC=CC=1>[CH2:15]([O:14][C:3]1[C:2]([Br:1])=[N:7][C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[CH:5][N:4]=1)[C:16]1[CH:21]=[CH:... | 1 |
BrC1=C(C(C)O)C=CC=C1>>BrC1=C(C=CC=C1)C(C)F | 5 |
[C:1]([C:3]1[CH:4]=[C:5]([C:13]2[O:17][N:16]=[C:15]([C:18]3[CH:26]=[CH:25][CH:24]=[C:23]4[C:19]=3[CH:20]=[CH:21][N:22]4[CH2:27][CH2:28][CH2:29][C:30]([O:32]CC)=[O:31])[N:14]=2)[CH:6]=[CH:7][C:8]=1[O:9][CH:10]([CH3:12])[CH3:11])#[N:2].[OH-].[Na+:36].O>O1CCOCC1.C(O)C>[C:1]([C:3]1[CH:4]=[C:5]([C:13]2[O:17][N:16]=[C:15]([C... | 1 |
[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:10][CH2:9][N:8]([C:11]2[N:16]=[CH:15][CH:14]=[CH:13][N:12]=2)[CH2:7][CH2:6]1.[C:17]12[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=1)[NH:22]C(=O)O[C:18]2=[O:19].C(OCC)(=O)C>CN(C)C=O.O>[N:16]1[CH:15]=[CH:14][CH:13]=[N:12][C:11]=1[N:8]1[CH2:7][CH2:6][N:5]([CH2:4][CH2:3][CH2:2][NH:1][C:18](=... | 1 |
C(#N)C=1C=CC(=C(C(=O)OC)C1)NC1CCC1>C1CCCO1.[OH-].[Na+]>C(#N)C=1C=CC(=C(C(=O)O)C1)NC1CCC1 | 3 |
[Cl-:1].[CH:2]1([C:8]2([CH2:14][N:15]3[C:19]([CH3:21])([CH3:20])[CH2:18][O:17][C:16]3=[O:22])[CH2:13][CH2:12][NH2+:11][CH2:10][CH2:9]2)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.CN1CCOCC1.Cl.CN(C)CCCN=C=NCC.ON1C2C=CC=CC=2N=N1.C(OC([N:59]1[CH2:63][C@@H:62]([C:64]2[CH:69]=[CH:68][C:67]([F:70])=[CH:66][CH:65]=2)[C@@H:61]([C:71]... | 1 |
FC(CNC1=NN(C2=CC(=CC=C12)C(=O)NC1=CC2=C(C=N1)C=C(N2COCC[Si](C)(C)C)CN2[C@H](CCC2)C)C)F>>FC(CNC1=NN(C2=CC(=CC=C12)C(=O)NC1=CC2=C(C=N1)C=C(N2)CN2[C@H](CCC2)C)C)F | 5 |
ClC1=NN(C=C1N)C=1C=NC=CC1.FC(CCSCCC(=O)Cl)(F)F>>ClC1=NN(C=C1NC(CCSCCC(F)(F)F)=O)C=1C=NC=CC1 | 5 |
FC1=C(C=CC=C1)CC(=O)O>ClCCl.ClS(Cl)=O>FC1=C(C=CC=C1)CC(=O)Cl | 3 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH:9]1([O:15][S:16]([C:19]2[CH:24]=[CH:23][C:22]([CH:25]=[CH2:26])=[CH:21][CH:20]=2)(=[O:18])=[O:17])[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10]1.N(C(C)(CC(C)C)C#N)=NC(C)(CC(C)C)C#N>C(C(C)=O)C>[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH:9]1([O:15][S:16... | 1 |
C1COCCN1.ClC1=CC=C(C=N1)S(=O)(=O)N1C[C@]2(CC3=C(C=C2CC1)N(N=C3)C3=CC=C(C=C3)F)C(=O)C3=NC=CC=C3>CC#N>FC1=CC=C(C=C1)N1N=CC2=C1C=C1CCN(C[C@]1(C2)C(=O)C2=NC=CC=C2)S(=O)(=O)C=2C=NC(=CC2)N2CCOCC2 | 3 |
CO[C:3]([C:5]1[O:6][CH:7]=[CH:8][CH:9]=1)=[O:4].[CH3:10][CH2:11][O:12][C:13]([CH3:15])=[O:14].C1C=CC=CC=1>Cl>[CH2:11]([O:12][C:13](=[O:14])[CH2:15][C:3]([C:5]1[O:6][CH:7]=[CH:8][CH:9]=1)=[O:4])[CH3:10] | 2 |
FC1=C(C(=C(C(=C1C=O)F)F)F)F>CCO[H].[OH-].[Na+].Cl.NO>FC1=C(C(=C(C(=C1F)F)F)F)C=NO | 3 |
C(C)(C)(C)OC(NCC=1C=NC(=CC1C=1N(C=CN1)CC#N)C1=CC=C(C=C1)F)=O>ClCCl.C(=O)(C(F)(F)F)O>NCC=1C(=CC(=NC1)C1=CC=C(C=C1)F)C=1N(C=CN1)CC#N | 3 |
N[C@H](C(=O)NCCCCOC1=C(C(=O)OC)C(=CC=C1)O)CC1=CC=C(C=C1)C1CC(NS1(=O)=O)=O.COC([C@H](CC1=CC=CC=C1)N=C=O)=O>>C(C1=CC=CC=C1)[C@H](NC(N[C@H](C(NCCCCOC1=C(C(=O)OC)C(=CC=C1)O)=O)CC1=CC=C(C=C1)C1CC(NS1(=O)=O)=O)=O)C(OC)=O | 5 |
C(C)C1CC(CC(C1(C)C)C(NCCOC)=O)C1=NN(C=C1CN(CCN(C(OC(C)(C)C)=O)C)C)C1OCCCC1>CO[H].Cl>Cl.Cl.C(C)C1C(C(CC(C1)C1=NNC=C1CN(CCNC)C)C(=O)NCCOC)(C)C | 3 |
N1=C(C=CC=C1)NNC(=O)CC(=O)OCC>[OH-].[Na+]>N1=C(C=CC=C1)N1NC(CC1=O)=O | 3 |
C(C)C=1C(=CC=C2C=C(C=C(C12)B1OC(C(O1)(C)C)(C)C)OCOC)F.C(C1=CC=CC=C1)OC1=NC(=NC2=C(C(=C(C=C12)F)Br)F)OC[C@]12CCCN2C[C@@H](C1)F>O.O1CCOCC1.C(O)([O-])=O.[Na+].P(=O)([O-])([O-])[O-].[K+].[K+].[K+].[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>C(C1=CC=CC=C1)OC1=NC(=NC2=C(C(=C(C=C12)F)... | 3 |
Br.N1(CCOCC1)C(=N)N.C(C)OC(C(C(C(C)(C)C)=O)=CN(C)C)=O>C[O-].[Na+]>C(C)(C)(C)C1=NC(=NC=C1C(=O)OCC)N1CCOCC1 | 3 |
ClC=1C2=C(N=CN1)N(C=C2)[C@@H]2C[C@@H]([C@H]1OC(O[C@H]12)(C)C)[C@@H](O)C1=C(C=C(C=C1)Cl)CO>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC=1C=C2CO[C@@H](C2=CC1)[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N2C=CC1=C2N=CN=C1Cl | 3 |
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