smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[C:1]([Cl:4])(Cl)=[O:2].C1(C)C=CC=CC=1.[C:12]([O:16][C:17](=[O:21])[CH2:18][NH:19][CH3:20])([CH3:15])([CH3:14])[CH3:13].CCN(C(C)C)C(C)C>C(Cl)Cl>[Cl:4][C:1]([N:19]([CH3:20])[CH2:18][C:17]([O:16][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:21])=[O:2] | 2 |
[CH3:1][CH:2]([C:4]1[C:8]2[C:9]([O:13][C:14]3[CH:19]=[CH:18][C:17]([N+:20]([O-])=O)=[CH:16][N:15]=3)=[CH:10][CH:11]=[CH:12][C:7]=2[O:6][N:5]=1)[CH3:3].O.O.[Sn](Cl)Cl>C(O)C>[CH3:3][CH:2]([C:4]1[C:8]2[C:9]([O:13][C:14]3[N:15]=[CH:16][C:17]([NH2:20])=[CH:18][CH:19]=3)=[CH:10][CH:11]=[CH:12][C:7]=2[O:6][N:5]=1)[CH3:1] | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6](/[C:9](/[C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)=[CH:10]\[CH:11]=[CH:12]\[C:13]([OH:15])=[O:14])=[CH:5][CH:4]=1.[N+:22]([C:25]1[CH:30]=[CH:29][C:28](O)=[CH:27][CH:26]=1)([O-:24])=[O:23].C1(N=C=NC2CCCCC2)CCCCC1>C(Cl)(Cl)(Cl)Cl.ClCCl>[N+:22]([C:25]1[CH:30]=[CH:29][C:28]([O:14][... | 1 |
ClC1=CC(=C(OCC(=O)OC(C)(C)C)C=C1)OC>ClCCl.C(=O)(C(F)(F)F)O>ClC1=CC(=C(OCC(=O)O)C=C1)OC | 3 |
O=P1(OCCCO1)CC=1N=C(SC1)NC(OC(C)(C)C)=O>CC#N.O=S(=O)(O)C>CS(=O)(=O)O.NC=1SC=C(N1)CP1(OCCCO1)=O | 3 |
CI.C(CCC)N1C(NC(C=2N(C=NC12)CC=C)=O)=O>>C(CCC)N1C(N(C(C=2N(C=NC12)CC=C)=O)C)=O | 5 |
COC1=CC=C(C=O)C=C1.NC[C@@H](C)O>>COC1=CC=C(CNC[C@@H](C)O)C=C1 | 5 |
FC(C1=C(C=CC=C1)O)(F)F.C(C)(C)N1CCN(CC1)CC1=CN=C(O1)C1=C2C=NNC2=CC(=C1)C=1C=NC(=C(C(=O)O)C1)OC>N(C)(C)C=O.CS(=O)C.C(C)(C)N(C(C)C)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>C(C)(C)N1CCN(CC1)CC1=CN=C(O1)C1=C2C=NNC2=CC(=C1)C=1C=NC(=C(C(=O)OC2=C(C=CC=C2)C(F)(F)F)C1)OC | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH:12]=[C:11]([CH2:13][OH:14])[N:10]=[N:9]2)=[CH:4][CH:3]=1>O1CCOCC1.[O-2].[Mn+4].[O-2]>[F:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]2[CH:12]=[C:11]([CH:13]=[O:14])[N:10]=[N:9]2)=[CH:6][CH:7]=1 | 2 |
C(C)(=O)NN.FC=1C=CC2=C(NC(C(CN2)C)=S)C1>C(CCC)O>C1=NN=C2N1C1=C(N=CC2)C=CC=C1 | 3 |
C1(CC1)N.OCC1(CCC(CC1)=O)C1=NC=CN=C1>>C1(=CC=CC=C1)[C@H]1[C@@H](C1)N | 5 |
NO.CC=1N(C(=CC1)C)C1=NN(C(=C1)C(C)(C)O)C>O.CCO[H].[OH-].[K+]>NC1=NN(C(=C1)C(C)(C)O)C | 3 |
[OH:1][C@@:2]1([C:9]#[C:10][C:11]2[CH:12]=[C:13]([C:20]3[N:25]=[C:24]([C:26]([O:28]CC)=O)[CH:23]=[CH:22][CH:21]=3)[C:14]3[O:18][CH2:17][CH2:16][C:15]=3[CH:19]=2)[CH2:6][CH2:5][N:4]([CH3:7])[C:3]1=[O:8].[NH3:31]>>[OH:1][C@@:2]1([C:9]#[C:10][C:11]2[CH:12]=[C:13]([C:20]3[N:25]=[C:24]([C:26]([NH2:31])=[O:28])[CH:23]=[CH:22... | 2 |
C(C)C(C(=O)OCC)C(=O)OCC.CNCCCCCCCCCCCCCC>N(C)(C)C=O>CN(C(=O)C(C(=O)OCC)CC)CCCCCCCCCCCCCC | 3 |
C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14]2[C:15]3[C:30]([O:31][CH3:32])=[CH:29][N:28]=[CH:27][C:16]=3[N:17]=[C:18]([C:20]3[CH:25]=[CH:24][N:23]=[C:22](Cl)[CH:21]=3)[N:19]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[F:33][C:34]1[C:35]([NH2:40])=[N:36][CH:37]=[CH:38][CH:39]=1>>[F:33][C:34]1[C:35]([NH:40][C:22]2[CH:21]=[C:20]([C:18]3[N... | 2 |
[CH3:1][C:2]([NH:11][C:12]([NH:14][C:15]1[CH:20]=[CH:19][C:18]([S:21][CH3:22])=[C:17]([C:23]([F:26])([F:25])[F:24])[CH:16]=1)=[O:13])([CH3:10])[C:3](OC(C)(C)C)=[O:4].Cl>O1CCCC1>[CH3:1][C:2]1([CH3:10])[NH:11][C:12](=[O:13])[N:14]([C:15]2[CH:20]=[CH:19][C:18]([S:21][CH3:22])=[C:17]([C:23]([F:26])([F:25])[F:24])[CH:16]=2)... | 1 |
[NH2:1][C:2]([NH2:4])=[S:3].[Cl:5][C:6]1[C:13]([Cl:14])=[CH:12][CH:11]=[C:10]([F:15])[C:7]=1[CH2:8][Br:9]>CC(=O)CC>[BrH:9].[Cl:5][C:6]1[C:13]([Cl:14])=[CH:12][CH:11]=[C:10]([F:15])[C:7]=1[CH2:8][S:3][C:2](=[NH:4])[NH2:1] | 1 |
[CH3:1][N:2]1[CH:6]([CH3:7])[CH:5]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[NH:4][C:3]1=[O:14].C([O:22][C:23]1[CH:40]=[CH:39][C:38]2[C:37]3[C@H:28]([C@H:29]4[C@@:33]([CH2:35][C:36]=3C/C=C\CCCCCC[C@H](CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(N3[C@H](C5C=CC=CC=5)[C@H](C)N(C)C3=O)=O)([CH3:34])[C@@H:32]([O:82]CC3C=CC=CC=3)[C... | 2 |
N1=CC=C(C=C1)C1=CN=C2N1N=C(C=C2)N[C@@H]2CC[C@H](CC2)O>ClCCl.C(C)N(CC)S(F)(F)F>C1(CC=CCC1)NC=1C=CC=2N(N1)C(=CN2)C2=CC=NC=C2 | 3 |
C1(CCCCC1)[C@@H](C(N1[C@@H](CCC1)C=1SC=C(N1)C(C1=CC(=CC=C1)OCCOCCOCCN(C(OCC[Si](C)(C)C)=O)C)=O)=O)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C1(CCCCC1)[C@@H](C(=O)N1[C@@H](CCC1)C=1SC=C(N1)C(C1=CC(=CC=C1)OCCOCCOCCNC)=O)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O | 3 |
[C:1]1([C@H:7]([CH2:9][OH:10])[NH2:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:11](OCC)(=[O:15])[C:12]([CH3:14])=O>>[CH3:14][C:12]1[C:11](=[O:15])[O:10][CH2:9][C@@H:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)[N:8]=1 | 2 |
[F:1][C:2]1[CH:11]=[C:10]([F:12])[CH:9]=[C:8]2[C:3]=1[CH:4]=[CH:5][C:6](=[O:16])[N:7]2[CH2:13][CH:14]=O.[NH:17]1[CH2:22][CH2:21][CH:20]([NH:23][C:24](=[O:30])[O:25][C:26]([CH3:29])([CH3:28])[CH3:27])[CH2:19][CH2:18]1.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+]>C(Cl)(Cl)Cl.CO>[F:1][C:2]1[CH:11]=[C:10]([F:12])[CH:9]=[C:8]2[C:3]... | 1 |
C(OC([NH:8][NH:9][CH:10]1[CH2:15][CH2:14][N:13]([C:16]([O:18][CH:19]([CH3:21])[CH3:20])=[O:17])[CH2:12][CH2:11]1)=O)(C)(C)C.[ClH:22].O1CCOCC1.CCCCCCC>C(O)C>[ClH:22].[ClH:22].[NH:9]([CH:10]1[CH2:11][CH2:12][N:13]([C:16]([O:18][CH:19]([CH3:21])[CH3:20])=[O:17])[CH2:14][CH2:15]1)[NH2:8] | 2 |
COC(C1=CN=C(C(=C1)C#CC1=CC(=CC=C1)NC(=O)C=1OC=CC1C)N)=O>>NC1=NC=C(C(=O)O)C=C1C#CC1=CC(=CC=C1)NC(=O)C=1OC=CC1C | 5 |
C1(CC1)S(=O)(=O)Cl.FC1=C2C(=CC3=C1N=CS3)NC(N2C2=C(C=C(C=C2)I)F)=O>>C1(CC1)S(=O)(=O)N1C(N(C=2C1=CC1=C(N=CS1)C2F)C2=C(C=C(C=C2)I)F)=O | 5 |
Cl[C:2]1[N:3]=[C:4]([N:18]2[CH2:23][CH2:22][O:21][CH2:20][C@@H:19]2[CH3:24])[C:5]2[CH2:10][N:9]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:8][C:6]=2[N:7]=1.[F:25][C:26]1[CH:32]=[C:31](B2OC(C)(C)C(C)(C)O2)[CH:30]=[CH:29][C:27]=1[NH2:28]>>[NH2:28][C:27]1[CH:29]=[CH:30][C:31]([C:2]2[N:3]=[C:4]([N:18]3[CH... | 1 |
C(OC(=O)[NH:7][C:8]1[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][C:9]=1[NH:18][C:19](=[O:36])[CH2:20][C:21]([C:23]1[CH:28]=[CH:27][CH:26]=[C:25]([C:29]2[CH:30]=[N:31][C:32]([CH3:35])=[CH:33][CH:34]=2)[CH:24]=1)=O)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH3:35][C:32]1[N:31]=[CH:30][C:29]([C:25]2[CH:24]=[C:23]([... | 1 |
ClC1=NC=CC(=N1)C1=C(N=C(S1)C(C)C)C=1C=C(C=CC1)NS(=O)(=O)C1=C(C=CC=C1F)F.C1OCCN2[C@@H]1CN(CC2)C2=CC=C(C=N2)N>>FC1=C(C(=CC=C1)F)S(=O)(=O)NC1=CC(=CC=C1)C=1N=C(SC1C1=NC(=NC=C1)NC=1C=NC(=CC1)N1C[C@@H]2COCCN2CC1)C(C)C | 5 |
C(C)(C)(C)OC(=O)N1C[C@H]([C@H](CC1)OC)F>ClCCl.Cl>F[C@@H]1CNCC[C@@H]1OC | 3 |
COC=1C=NC=2CCCC(C2C1)O>ClCCl.ClS(Cl)=O.C(O)([O-])=O.[Na+]>ClC1C=2C=C(C=NC2CCC1)OC | 3 |
S(Cl)([Cl:3])=O.[CH2:5]([O:12][C:13]1[C:18]([CH2:19]O)=[C:17]([O:21][CH3:22])[CH:16]=[C:15]([CH3:23])[N:14]=1)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.O>C(OCC)(=O)C>[CH2:5]([O:12][C:13]1[C:18]([CH2:19][Cl:3])=[C:17]([O:21][CH3:22])[CH:16]=[C:15]([CH3:23])[N:14]=1)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1 | 2 |
[Cl:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([C:13]3[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=3)=[N:7][NH:8][C:9]2=O)=[CH:4][CH:3]=1.P(Cl)(Cl)([Cl:23])=O>>[Cl:23][C:9]1[C:10]2[C:5](=[CH:4][CH:3]=[C:2]([Cl:1])[CH:11]=2)[C:6]([C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)=[N:7][N:8]=1 | 1 |
COC1=C(C=C(C=C1)[N+](=O)[O-])CCN(C)C>>CN(CCC=1C=C(C=CC1OC)N)C | 5 |
[NH:1]([CH2:8][C:9]1[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[NH:12][C:11](=[O:19])[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:20](Cl)(=[O:23])[CH2:21][CH3:22]>>[O:19]=[C:11]1[CH:10]=[C:9]([CH2:8][N:1]([C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[C:20](=[O:23])[CH2:21][CH3:22])[C:18]2[C:13](=[CH:14][CH:15]... | 2 |
[Si:1]([O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][C:15]#[CH:16])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C([Li])CCC.[CH3:22][O:23][C:24]1[CH:33]=[C:32]2[C:27]([C:28](=[O:43])[C:29]([C:35]3[CH:40]=[CH:39][C:38]([O:41][CH3:42])=[CH:37][CH:36]=3)([CH3:34])[CH2:30][S:31]2)=[CH:26][CH:25]=1.O>O1CCCC1>[Si:1... | 2 |
BrCCCO.ClC1=C(C(=CC(=C1)OCC=C(Cl)Cl)Cl)O>C1(=CC=CC=C1)C.O.[OH-].[Na+].[Cl-].C(CCC)[N+](CCCC)(CCCC)CCCC>ClC(=CCOC1=CC(=C(OCCCO)C(=C1)Cl)Cl)Cl | 3 |
[NH2:1][C:2]1[CH:15]=[CH:14][CH:13]=[CH:12][C:3]=1[C:4]([NH:6][CH2:7][CH2:8][CH2:9][CH2:10][CH3:11])=[O:5].[CH2:16]([NH2:21])[CH2:17]CCC.[C:22]12[C:28](=CC=CC=1)[NH:27]C(=O)OC2=O>>[NH:27]1[CH2:28][CH2:22][N:21]=[C:16]1[CH2:17][NH:1][C:2]1[CH:15]=[CH:14][CH:13]=[CH:12][C:3]=1[C:4]([NH:6][CH2:7][CH2:8][CH2:9][CH2:10][CH3... | 1 |
[O:1](C)[S:2]([C:5]([F:8])([F:7])[F:6])(=[O:4])=[O:3].[Br:10][C:11]1[CH:24]=[CH:23][C:14]([CH2:15][O:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][N:18]=2)=[CH:13][CH:12]=1>>[O-:4][S:2]([C:5]([F:8])([F:7])[F:6])(=[O:3])=[O:1].[Br:10][C:11]1[CH:24]=[CH:23][C:14]([CH2:15][O:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][N+:18]=2[CH... | 2 |
[N+](=O)([O-])C1=CC=C(C=C1)B(O)O.BrC=1C=C(C=2N(C1)C=CN2)C(=O)OC>>[N+](=O)([O-])C1=CC=C(C=C1)C=1C=C(C=2N(C1)C=CN2)C(=O)OC | 5 |
C1(=CC=CC=C1)NC(NN)=S.BrC1C(C2=C(OCC1)C=C(C=C2)N2C(O[C@H](C2)CNC(C)=O)=O)=O>CCO[H].Cl>O=C1O[C@H](CN1C1=CC2=C(C=3NN=C(C3CCO2)NC2=CC=CC=C2)C=C1)CNC(C)=O | 3 |
FC1=C(C=C(C=C1)S(=O)(=O)C)N>>FC1=C(C=C(C=C1)S(=O)(=O)C)I | 5 |
[CH2:1]([N:8]([CH3:21])[CH2:9][CH2:10][CH:11]1[CH2:19][CH2:18][CH2:17][C:16]2[N:15]([CH3:20])[CH:14]=[CH:13][C:12]1=2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:22]([C:25]([OH:27])=[O:26])([OH:24])=[O:23].O.O>CC(C)=O>[C:25]([OH:27])(=[O:26])[C:22]([OH:24])=[O:23].[CH2:1]([N:8]([CH3:21])[CH2:9][CH2:10][CH:11]1[CH2:19][... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:15]([C:17]2[C:18]3[CH:39]=[CH:38][C:37]([OH:40])=[CH:36][C:19]=3[S:20][C:21]=2[C:22]2[CH:27]=[CH:26][C:25]([O:28][CH2:29][CH2:30][N:31]3[CH2:35][CH2:34][CH2:33][CH2:32]3)=[CH:24][CH:23]=2)=[O:16])[CH:6]=[CH:7][C:8]=1[CH2:9][N:10]1[CH2:14][CH2:13][CH2:12][CH2:11]1.[CH:41](N(C(C)C)CC)(C)... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([N:10]2[CH:18]([CH:19]3[CH2:23][CH2:22][CH2:21][CH2:20]3)[CH:17]3[C:12]([C:13]4[CH:27]=[CH:26][C:25]([C:28]([OH:30])=[O:29])=[CH:24][C:14]=4[CH2:15][CH2:16]3)=[N:11]2)[CH:5]=[CH:6][C:7]=1[C:8]#[N:9].[C:31]([O:35][CH2:36][C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1)(=[O:34])[CH2:32]O>>[Cl:1][C... | 1 |
CS.[Na].ClCCC1=NOC(=N1)C(C1=CC(=C(C=C1)C1=CC=CC=C1)F)C>CCO[H]>FC=1C=C(C(C)C2=NC(=NO2)CCSC)C=CC1C1=CC=CC=C1 | 3 |
C(N)(=O)C(C(=O)O)=C(C1=CC=C(C=C1)Cl)C1=CC=C(C=C1)Cl>>ClC1=CC=C(C=C1)C(CC(=O)N)C1=CC=C(C=C1)Cl.ClC1=CC=C(C=C1)C(CC#N)C1=CC=C(C=C1)Cl | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([O:10]C)=O)=[C:4]([F:12])[CH:3]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].N1C=CN=C1.[CH3:24][C:25]([Si:28](Cl)([CH3:30])[CH3:29])([CH3:27])[CH3:26]>C1COCC1>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][O:10][Si:28]([C:25]([CH3:27])([CH3:26])[CH3:24])([CH3:30])[CH3:29])=[C:4]([F:12])[CH:3]=1 | 2 |
FC1=CC=C(C=C1)N=C=O.OC1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)NC(C(=O)O)C(C)C>>C(C)(C)(C)OC(C(C(C)C)NS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)OC(NC1=CC=C(C=C1)F)=O)=O | 5 |
[I:1][C:2]1[C:3](=[O:21])[C:4]2[C:9]([O:10][C:11]=1[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)=[C:8]1[NH:18][N:19]=[CH:20][C:7]1=[CH:6][CH:5]=2.[Cl:22][O-].[Na+]>CCO>[Cl:22][C:20]1[C:7]2=[CH:6][CH:5]=[C:4]3[C:9]([O:10][C:11]([C:12]4[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=4)=[C:2]([I:1])[C:3]3=[O:21])=[C:8]2[NH:18][N:... | 1 |
BrC=1C=C2CCC(C2=C(C1)F)=NO>CO[H].Cl.[Zn].[OH-].[K+]>BrC=1C=C2CCC(C2=C(C1)F)N | 3 |
Cl.C(C1=CC=CC=C1)(C1=CC=CC=C1)C1CNCCC1=O.OCC=1C=C(C=CC1OC)CC(=O)OC>ClCCl.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)(C1=CC=CC=C1)C1CN(CCC1=O)CC=1C=C(C=CC1OC)CC(=O)OC | 3 |
[F:1][C:2]([F:28])([F:27])[CH:3]1[CH2:8][CH2:7][CH:6]([O:9][C:10](=[O:26])[N:11]([C@H:13]2[C@H:17]([C:18]3[CH:23]=[CH:22][C:21]([Cl:24])=[C:20]([Cl:25])[CH:19]=3)[CH2:16][NH:15][CH2:14]2)[CH3:12])[CH2:5][CH2:4]1.[C:29]([C:31]1[CH:32]=[CH:33][C:34]([N:37]2[CH2:42][CH2:41][CH:40]([C:43](O)=[O:44])[CH2:39][CH2:38]2)=[N:35... | 1 |
FC(C=1C=C(CN)C=CC1)(F)F.ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC=1C=C(OC2=CC=C3C(=N2)SC(=N3)NC(=O)C3CC3)C=CC1F>C1CCCO1.CCN(CC)CC>FC1=C(C=C(OC2=CC=C3C(=N2)SC(=N3)NC(=O)C3CC3)C=C1)NC(NCC1=CC(=CC=C1)C(F)(F)F)=O | 3 |
Cl[CH2:2][CH2:3][CH2:4][CH:5]([C:13]1[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=1)[C:6]1[CH:11]=[CH:10][C:9]([F:12])=[CH:8][CH:7]=1.[CH3:20][CH:21]([CH3:42])[C:22]([NH:24][C:25]1[CH:30]=[CH:29][C:28]([O:31][C:32]([F:35])([F:34])[F:33])=[CH:27][C:26]=1[CH:36]1[CH2:41][CH2:40][NH:39][CH2:38][CH2:37]1)=[O:23]>>[F:12][C:... | 1 |
[Cl-].[O:2]([CH:9]([CH3:13])[C:10]([OH:12])=O)[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH3:14][O:15][C:16]1[CH:28]=[CH:27][C:19]([CH2:20][N:21]2[CH2:26][CH2:25][NH:24][CH2:23][CH2:22]2)=[CH:18][CH:17]=1>>[O:2]([CH:9]([CH3:13])[C:10]([N:24]1[CH2:23][CH2:22][N:21]([CH2:20][C:19]2[CH:27]=[CH:28][C:16]([O:15][CH3:14])=[CH... | 1 |
CC(=C)C.C(=O)C1=CC(N(C(=C1C)C1=CC=C(C=C1)C)C(C(=O)OCC)CC(C)(C)C)=O>O.C1CCCO1.CC(C)(C)O.Cl(=O)[O-].[Na+].P(=O)(O)(O)[O-].[Na+]>C(C)OC(C(CC(C)(C)C)N1C(C=C(C(=C1C1=CC=C(C=C1)C)C)C(=O)O)=O)=O | 3 |
ClC=1C=C(C=CC1F)N=CC1=C(C=NC(=C1)OC)O>ClCCl.FC(CO)(F)F.C[Si](C)(C)C#N>ClC=1C=C(C=CC1F)NC1=C(C=2C(=CN=C(C2)OC)O1)N | 3 |
CCN(C(C)C)C(C)C.[F:10][C:11]1[CH:12]=[C:13]([C:17]2[NH:21][N:20]=[C:19]([C:22]([OH:24])=O)[CH:18]=2)[CH:14]=[CH:15][CH:16]=1.FC1C=C(C(=O)C)C=CC=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl.Cl.[NH2:58][CH2:59][C:60]([N:62]1[CH2:67][CH2:66][CH:65]([NH:68][C:69]2[CH:74]=[CH:73][CH:72]=[CH:71][C:70]=2[Cl:75])[CH2:64][CH2:63]1... | 1 |
[CH3:1][O:2][C:3](=[O:21])[C:4]1[CH:9]=[CH:8][C:7]([NH:10][C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])=[C:6]([N+:18]([O-])=O)[CH:5]=1>C(OCC)(=O)C.CO.[C].[Pd]>[CH3:1][O:2][C:3](=[O:21])[C:4]1[CH:9]=[CH:8][C:7]([NH:10][C:11]([O:13][C:14]([CH3:15])([CH3:17])[CH3:16])=[O:12])=[C:6]([NH2:18])[CH:5]=1 | 1 |
Br[C:2]1[CH:15]=[C:14]2[C:5]([O:6][C:7]3[C:8]([F:24])=[CH:9][C:10]([O:22][CH3:23])=[CH:11][C:12]=3[C@@:13]32[CH2:20][CH2:19][O:18][C:17]([NH2:21])=[N:16]3)=[CH:4][CH:3]=1.[N:25]1[CH:30]=[CH:29][CH:28]=[C:27](B(O)O)[CH:26]=1.FC(F)(F)S(O[CH2:40][C:41]([F:44])(C)[CH3:42])(=O)=O>>[F:24][C:8]1[C:7]2[O:6][C:5]3[C:14](=[CH:15... | 1 |
NO.CC=1SC=C(C1C=1C(=NN(C1C#N)C)C1=C(C=C(C=C1)O)F)C>>CC=1SC=C(C1C=1C(=NN(C1C(NO)=N)C)C1=C(C=C(C=C1)O)F)C | 5 |
[H-].[H-].[H-].[H-].[Li+].[Al+3].[OH:7][CH:8]([CH3:24])[CH2:9][CH2:10][NH:11][C:12]([C:14]12[CH2:23][CH:18]3[CH2:19][CH:20]([CH2:22][CH:16]([CH2:17]3)[CH2:15]1)[CH2:21]2)=O>C1COCC1>[C:14]12([CH2:12][NH:11][CH2:10][CH2:9][CH:8]([OH:7])[CH3:24])[CH2:23][CH:18]3[CH2:19][CH:20]([CH2:22][CH:16]([CH2:17]3)[CH2:15]1)[CH2:21]2 | 1 |
C(C1=CC=CC=C1)OC1=C(OCC2OC2)C=C(C=C1)Cl>[HH].C(C)(=O)OCC.[Pd]>ClC1=CC(=C(C=C1)O)OCC1OC1 | 3 |
C([O:3][C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][O:13][C:14]2[CH:19]=[CH:18][C:17](I)=[CH:16][CH:15]=2)[N:7]=1)=[O:5])C.[CH2:21]1[O:29][C:28]2[CH:27]=[CH:26][C:25](B(O)O)=[CH:24][C:23]=2[O:22]1>>[O:22]1[C:23]2[CH:24]=[CH:25][C:26]([C:17]3[CH:16]=[CH:15][C:14]([O:13][CH2:12][C:8]4[N:7]=[C:6]([C:4]([OH:3])=[O:5])[... | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[C:4]([Cl:9])[C:3]=1[N:10]1[C:14](=[O:15])[CH:13]=[C:12]([NH:16][C:17]2[CH:22]=[C:21]([NH2:23])[CH:20]=[CH:19][C:18]=2[Cl:24])[NH:11]1.C([O-])(=O)C.[Na+].[C:30]([C:38]1[CH:50]=[CH:49][C:41]([O:42][CH:43]([CH2:47][CH3:48])[C:44](Cl)=[O:45])=[CH:40][CH:39]=1)([CH2:33][C:34]([CH3:37]... | 1 |
[CH3:1][O:2][CH2:3][C:4]1[C:13]([C:14]([OH:16])=O)=[CH:12][C:11]2[C:6](=[N:7][C:8]([C:17]([F:20])([F:19])[F:18])=[CH:9][CH:10]=2)[N:5]=1.[N+](C1C=CC(O)=CC=1)([O-])=O.C1(N=C=NC2CCCCC2)CCCCC1.[C:46]1(=[O:53])[CH2:51][CH2:50][CH2:49][C:48](=[O:52])[CH2:47]1.CC(C)(O)C#N>C(#N)C.C(N(CC)CC)C>[CH3:1][O:2][CH2:3][C:4]1[C:13]([C... | 2 |
Cl[S:2]([CH2:5][C:6]([O:8][CH3:9])=[O:7])(=[O:4])=[O:3].[CH3:10][O:11][C:12]1[CH:17]=[C:16]([O:18][CH3:19])[N:15]=[C:14]([O:20][C:21]2[CH:27]=[CH:26][CH:25]=[C:24]([F:28])[C:22]=2[NH2:23])[N:13]=1.N1C=CC=CC=1>ClCCl>[CH3:19][O:18][C:16]1[CH:17]=[C:12]([O:11][CH3:10])[N:13]=[C:14]([O:20][C:21]2[CH:27]=[CH:26][CH:25]=[C:2... | 1 |
C1(CCC1)[C@@H](C1=CC(=CC=C1)F)NC(=O)C1=C(N(C(C2=C(C=CC=C12)F)=O)NCCC)CBr>>C1(CCC1)[C@@H](C1=CC(=CC=C1)F)NC(=O)C1=C(N(C(C2=C(C=CC=C12)F)=O)NCCC)CF | 5 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([C:11]([O:13]C)=[O:12])=[CH:8][CH:9]=2)[C:4]([C:15]2[N:27](S(C3C=CC(C)=CC=3)(=O)=O)[C:18]3=[N:19][CH:20]=[C:21]4[CH:25]=[N:24][N:23]([CH3:26])[C:22]4=[C:17]3[CH:16]=2)=[CH:3]1.[OH-].[Na+].[Li+].[OH-]>O1CCOCC1.O>[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([C:11]([OH:13])=[O:12])=[CH:8][... | 1 |
C(C)C(CC)(C1=CC(=C(C=C1)B1OC(C(O1)(C)C)(C)C)C)C1=CC(=C(C=C1)C#CC1(CCCCCC1)O)C>ClCCl.c1ccncc1.O(S(=O)(=O)C(F)(F)F)[Si](C)(C)C>C(C)C(CC)(C1=CC(=C(C=C1)C#CC1(CCCCCC1)O[Si](C)(C)C)C)C1=CC(=C(C=C1)B1OC(C(O1)(C)C)(C)C)C | 3 |
C(C)OC(=O)C=1N(C(=C(C1C1=CC=C(C=C1)O)C#N)CC)C>>C(C)OC(=O)C=1N(C(=C(C1C1=CC=C(C=C1)OS(=O)(=O)C(F)(F)F)C#N)CC)C | 5 |
C1(=CC=CC2=CC=CC(=C12)O)O>>OC=1C=CC=C2CCCC(C12)=O | 5 |
[CH3:1][C:2]1[O:8][CH:7]=[CH:6][C:4](=[O:5])[C:3]=1[OH:9].[N+]([O-])([O-])=O.[Ga+3:14].[N+]([O-])([O-])=O.[N+]([O-])([O-])=O.C([O-])([O-])=O.[Na+].[Na+]>O>[Ga:14].[CH3:1][C:2]1[O:8][CH:7]=[CH:6][C:4](=[O:5])[C:3]=1[OH:9] | 1 |
C(=O)C1=CC=C(S1)B(O)O.BrC1=CC=2C3=C(NC2C=C1)CCN(C3)C3=NC=C(C=N3)C(=O)OC>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>COC(=O)C=1C=NC(=NC1)N1CC2=C(NC=3C=CC(=CC23)C=2SC(=CC2)C=O)CC1 | 3 |
COC1=C(C(=O)OC)C=C(C=C1)C1=CSC=C1>[OH-].[Li+].C(C)O.C1(=CC=CC=C1)C.O>COC1=C(C(=O)O)C=C(C=C1)C1=CSC=C1 | 3 |
[N:1]1([C:7](Cl)=[O:8])[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[NH2:10][CH2:11][CH2:12][CH2:13][N:14]1[C:22]2[C:21]([CH3:23])=[C:20]([CH3:24])[N:19]=[C:18]([NH2:25])[C:17]=2[N:16]=[C:15]1[CH2:26][O:27][CH2:28][CH3:29]>>[NH2:25][C:18]1[C:17]2[N:16]=[C:15]([CH2:26][O:27][CH2:28][CH3:29])[N:14]([CH2:13][CH2:12][CH2:11][NH:10][... | 1 |
ClC1=CC(=NC(=C1Cl)Cl)C(N)=S.ClCC(=O)C(F)(F)F>C(C)(=O)O>ClC1=NC(=CC(=C1Cl)Cl)C=1SC(=CN1)C(F)(F)F | 3 |
[CH2:1]([C:5]1[NH:6][C:7](=[O:19])[N:8]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([N+:16]([O-:18])=[O:17])[CH:11]=2)[N:9]=1)[CH2:2][CH2:3][CH3:4].[C:20]([NH:24][S:25]([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1[C:34]1[CH:39]=[CH:38][C:37]([CH2:40]Br)=[CH:36][CH:35]=1)(=[O:27])=[O:26])([CH3:23])([CH3:22])[CH3:21]>>[CH2:1](... | 1 |
C(C)OC(CN1C(=CC2=CC(=CC=C12)F)C)=O.C(C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C=O)C=C1>ClCCl.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>C(C)OC(CN1C(=C(C2=CC(=CC=C12)F)CC1=CC=C(C=C1)S(=O)(=O)CC1=CC=CC=C1)C)=O | 3 |
C(OC([N:11]1[CH2:15][C:14](=[O:16])[N:13]=[C:12]1[NH:17][CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=1[C:25]([F:28])([F:27])[F:26])=O)C1C=CC=CC=1.[CH:29]([C:31]1[N:32]=[C:33]2[C:38](=[CH:39][CH:40]=1)[N:37]=[CH:36][C:35]([C:41]#[N:42])=[C:34]2[O:43][CH:44]([CH3:46])[CH3:45])=O.N1CCCCC1>CC(O)C>[CH:44]([O:43][C:34... | 1 |
[NH:1]1[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.C(N(C(C)C)CC)(C)C.Cl[C:17]1[O:18][C:19]2[C:20](=[C:22]([C:34]#[N:35])[C:23]([CH3:33])=[C:24]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)[C:25]=2[F:26])[N:21]=1>ClCCl>[F:26][C:25]1[C:24]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)=[C:23]([CH3:33])[C:22]([C:34]#[N:35])=[C... | 1 |
FC(C(=O)O)(F)F.C1(=CC=CC=C1)C(C)N1C2C(CC1)CN(C2)C=2C1=C(N=C(N2)N)C2=C(S1)CCCC2>>N1[C@@H]2[C@H](CC1)CN(C2)C=2C1=C(N=C(N2)N)C2=C(S1)CCCC2 | 5 |
OC=1C=C(C(=O)OC)C=C(C1)OC>CO[H].[OH-].[K+]>OC=1C=C(C(=O)O)C=C(C1)OC | 3 |
C1(CC1)N.C(C1=CC=CC=C1)OC1=CC=C(C=C1)N1CCC2(CO2)CC1>>C(C1=CC=CC=C1)OC1=CC=C(C=C1)N1CCC(CC1)(O)CNC1CC1 | 5 |
CN1CCNCC1.ClCCN1N=C(C=CC1=O)C1=C(C=C2C=CC=CN12)C(=O)OCC>>CN1CCN(CC1)CCN1N=C(C=CC1=O)C1=C(C=C2C=CC=CN12)C(=O)OCC | 3 |
C(C)C=1C(=[N+](C=CC1)[O-])C>>C(C)C=1C(=[N+](C=CC1[N+](=O)[O-])[O-])C | 5 |
BrC=1SC2=C(N1)C(=CC(=C2)C(=O)OC)OC(F)(F)F.C1(CCCCC1)C1=NOC(=C1CO[C@H]1[C@@H]2CN[C@H](C1)C2)C2CC2>O.CN(C(C)=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(CCCCC1)C1=NOC(=C1CO[C@H]1[C@@H]2CN([C@H](C1)C2)C=2SC1=C(N2)C(=CC(=C1)C(=O)OC)OC(F)(F)F)C1CC1 | 3 |
ClC=1N=CC(=NC1)C(=O)O.FC(C)(O)F>>FC(COC=1N=CC(=NC1)C(=O)O)F | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:18]=[C:19]([CH:21]=O)[CH:20]=1)[CH2:5][O:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[CH2:13][C:14]([O:16][CH3:17])=[O:15].[F:23][C:24]([F:29])([F:28])[CH:25]([NH2:27])[CH3:26].[BH4-].[Na+]>C1(C)C=CC=CC=1.CCOC(C)=O.C(Cl)Cl.CC(O[Ti](OC(C)C)(OC(C)C)OC(C)C)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:18]=[C... | 2 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=3)[N:10]=2)[CH:7]=1.[OH:18][CH2:19][C:20]1[CH:21]=[C:22](B(O)O)[CH:23]=[CH:24][CH:25]=1.C1(C)C=CC=CC=1.C(=O)([O-])[O-].[Na+].[Na+]>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)C2... | 1 |
CN1C(=NN=C1)CC1(COC1)C=1C=C(C=CC1)N1CC2=C(C=C(C=C2C1=O)C1CN(C1)C(=O)OC(C)(C)C)C(F)(F)F>ClCCl.C(=O)(C(F)(F)F)O>C(=O)O.N1C(CC1)C1=CC(=C2CN(C(C2=C1)=O)C1=CC(=CC=C1)C1(COC1)CC1=NN=CN1C)C(F)(F)F | 3 |
CCCCC([N:7]([C@H:26]([C:30]([OH:32])=[O:31])[CH:27]([CH3:29])[CH3:28])[CH2:8][C:9]1[CH:10]=[CH:11][C:12]([C:15]2[CH:16]=[CH:17][CH:18]=[CH:19][C:20]=2[C:21]2NN=N[N:25]=2)=[CH:13][CH:14]=1)=O.Br[CH2:34]C1C=CC(C2C=CC=CC=2C#N)=CC=1.Cl.COC(=O)[C@H](C(C)C)N.C(N(C(C)C)CC)(C)C>C(Cl)Cl>[CH3:34][O:32][C:30](=[O:31])[C@H:26]([CH... | 1 |
C(C)(C)(C)OC(=O)NN[C@@H]1CC[C@H](CC1)C(=O)OCC>>Cl.C(C)OC(=O)[C@@H]1CC[C@H](CC1)NN | 5 |
FC(C1=C(C=CC=C1)O)(F)F>CO[H].[OH-].[Na+].[I-].[Na+]>IC1=CC(=C(C=C1)O)C(F)(F)F | 3 |
C(C1=CC=CC=C1)N.COC1=CC=CC=2CCCC(CC21)=O>C1(=CC=CC=C1)C.O.C1(=CC=C(C=C1)S(=O)(=O)O)C>C(C1=CC=CC=C1)NC1CC2=C(CCC1)C=CC=C2OC | 3 |
FC(C=1C=C(C(=O)NN)C=CC1)(F)F.C(C)(C)(C)OC(=O)N1CCC(CC1)C1=CC(NC=2N1N=CC2C(=O)O)=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>O=C1NC=2N(C(=C1)C1CCN(CC1)C(=O)OC(C)(C)C)N=CC2C(=O)NNC(C2=CC(=CC=C2)C(F)(F)F)=O | 3 |
Cl.[NH2:2][CH2:3][CH:4]1[CH2:9][CH2:8][N:7]([C:10]([O:12][CH2:13][C:14]2[CH:19]=[C:18]([Cl:20])[CH:17]=[C:16]([Cl:21])[CH:15]=2)=[O:11])[CH2:6][CH2:5]1.[NH:22]1[CH:26]=[C:25]([CH2:27][CH2:28][C:29](O)=[O:30])[N:24]=[N:23]1>>[NH:24]1[C:25]([CH2:27][CH2:28][C:29]([NH:2][CH2:3][CH:4]2[CH2:9][CH2:8][N:7]([C:10]([O:12][CH2:... | 1 |
[H-].[Na+].[Br:3][C:4]1[S:8][C:7]([C:9]2([OH:13])[CH2:12][CH2:11][CH2:10]2)=NC=1.[CH3:14]I.[CH3:16][N:17](C=O)C>C1COCC1.[NH4+].[Cl-]>[Br:3][C:4]1[S:8][C:7]([C:9]2([O:13][CH3:14])[CH2:10][CH2:11][CH2:12]2)=[CH:16][N:17]=1 | 1 |
Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].[CH3:21][NH:22][C:23]1[CH:28]=[CH:27][C:26](B2OC(C)(C)C(C)(C)O2)=[CH:25][CH:24]=1>>[CH3:21][NH:22][C:23]1[CH:28]=[CH:27][C:26]([C:2]2[CH:3]=[CH:4][N:5]3[C:10]([C:11]=2[CH3:12])=[C... | 1 |
N[C@@H](CC(=O)O)C(=O)O.O.O.O.O.C(C)(=O)[O-].[Mg+2].C(C)(=O)[O-]>C1(=CC=CC=C1)C.C(C)(=O)OC(C)=O.C(C)(=O)O.C(=O)O>C(=O)N[C@H]1CC(=O)OC1=O | 3 |
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