smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC=1C=C(C(=C(C1)C=1C=C(C(=NC1)[C@@H](C)NC(=O)C1(COC1)N)F)C1=NOC(=N1)C)F>>ClC=1C=C(C(=C(C1)C=1C=C(C(=NC1)[C@@H](C)NC(=O)C1(COC1)NC(C(F)(F)F)=O)F)C1=NOC(=N1)C)F | 5 |
[CH3:1][O:2][C:3]1[CH:36]=[CH:35][C:6]([CH2:7][N:8]([C:30]2[S:31][CH:32]=[CH:33][N:34]=2)[S:9]([C:12]2[CH:13]=[CH:14][C:15]3[N:20]([C:21]4[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=4[CH:27]=[CH2:28])[CH2:19][CH2:18][O:17][C:16]=3[CH:29]=2)(=[O:11])=[O:10])=[CH:5][CH:4]=1.C[N+]1([O-])CC[O:41]CC1.[OH2:45]>CC(O)(C)C.O=[Os](=O)(... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][C:9]2[C:10]([C:20]3[CH:25]=[CH:24][C:23](/[CH:26]=[CH:27]/[N+:28]([O-])=O)=[CH:22][CH:21]=3)=[N:11][N:12]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=3)[CH:13]=2)=[CH:4][CH:3]=1.CS(C)=O.[N-:35]=[N+:36]=[N-].[Na+]>O>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][C:9]2[C:10]([C:20]3[CH:25]=[CH... | 2 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:9]=[C:10](Cl)[C:11]3[CH2:16][CH2:15][CH2:14][C:12]=3[N:13]=2)=[CH:4][CH:3]=1.[NH2:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26]([O:28][CH3:29])=[O:27])=[CH:21][CH:20]=1.C(=O)([O-])[O-].[Cs+].[Cs+].C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C... | 2 |
C(CO)O.C(OC)(OC)OC.C(C)(=O)C1=NC(=CC=C1)Br>F[B-](F)(F)F.[Li+]>BrC1=NC(=CC=C1)C1(OCCO1)C | 3 |
C(C)OC=C(C(=O)OCC)C(=O)C.ClC1=C2CC(N=CC2=CC=C1OC)C>>ClC1=C(C=CC2=C1CC(N1C=C(C(CC21)=O)C(=O)OCC)C)OC | 5 |
C([N:11]1[CH2:18][C:17]([OH:26])([C:19]2[CH:24]=[CH:23][C:22]([CH3:25])=[CH:21][CH:20]=2)[CH2:16][C@H:12]1[C:13]([OH:15])=[O:14])(OCC1C=CC=CC=1)=O.C(SCCCC(N1CC(O)(C2C=CC(C)=CC=2)C[C@H]1C(O)=O)=O)(=O)C>>[OH:26][C:17]1([C:19]2[CH:24]=[CH:23][C:22]([CH3:25])=[CH:21][CH:20]=2)[CH2:18][NH:11][C@H:12]([C:13]([OH:15])=[O:14])... | 1 |
ClC1=C2C=CNC2=CC=C1>C1CCCO1.C(C(=O)Cl)(=O)Cl>C(C)OC(C(=O)C1=CNC2=CC=CC(=C12)Cl)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C@H:9]([OH:23])[C@@H:10]2[CH2:15][CH2:14][CH2:13][N:12]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:11]2)[CH:5]=[C:6]([F:8])[CH:7]=1.[H-].[Na+].Br[CH2:27][C:28]#[N:29]>C(#N)C>[Cl:1][C:2]1[CH:3]=[C:4]([C@H:9]([O:23][CH2:27][C:28]#[N:29])[C@@H:10]2[CH2:15][CH2:14][CH2:13][N:12](... | 1 |
[CH3:1][O:2][C:3]1[CH:34]=[C:33]([O:35][CH3:36])[CH:32]=[CH:31][C:4]=1[CH2:5][N:6]1[C:15]2[C:10](=[C:11]([CH3:24])[C:12]([F:23])=[C:13]([N:16]3[CH2:20][CH2:19][CH2:18][C@H:17]3[CH2:21][OH:22])[N:14]=2)[C:9](=[O:25])[C:8]([C:26]([O:28]CC)=[O:27])=[CH:7]1.[OH-].[Li+].O.Cl>CO>[CH3:1][O:2][C:3]1[CH:34]=[C:33]([O:35][CH3:36... | 1 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H](C[C@H](C1)O)C(=O)N[C@]1([C@@H](C1)C=C)C(=O)OC)[C@@H](CC(CCC=C)C)C>ClCCCl.CC1=C(C(=CC(=C1)C)C)N1C(N(CC1)C1=C(C=C(C=C1C)C)C)=[Ru](=CC1=C(C=CC=C1)OC(C)C)(Cl)Cl>C(C)(C)(C)OC(=O)N[C@H]1[C@@H](CC(CC\C=C/[C@H]2[C@](NC([C@H]3N(C1=O)C[C@@H](C3)O)=O)(C2)C(=O)OC)C)C | 3 |
CC(OC(/N=N/C(OC(C)C)=O)=O)C.[C:15]1(=[O:25])[C:23]2[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=2)[C:17](=[O:24])[NH:16]1.[Cl:26][C:27]1[CH:32]=[C:31]([Cl:33])[N:30]=[C:29]([CH2:34]O)[CH:28]=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>O1CCCC1>[Cl:26][C:27]1[CH:32]=[C:31]([Cl:33])[N:30]=[C:29]([CH2:34][N:16]2[C:17](=[O:24])[C:18]... | 2 |
[CH:1]([Si:4]([CH:38]([CH3:40])[CH3:39])([CH:35]([CH3:37])[CH3:36])[O:5][CH2:6][CH2:7][CH2:8][N:9]1[CH2:13][CH2:12][CH2:11][C@H:10]1[C:14]1[N:18]2[CH:19]=[C:20]([O:23][C@H:24]3[C:33]4[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=4)[C@@H:27]([NH2:34])[CH2:26][CH2:25]3)[CH:21]=[CH:22][C:17]2=[N:16][N:15]=1)([CH3:3])[CH3:2].CCN(C... | 1 |
FC(C=1C=C(C=CC1)NC1=NC=CC2=CC=CC=C12)(F)F>>BrC1=CN=C(C2=CC=CC=C12)NC1=CC(=CC=C1)C(F)(F)F | 5 |
COC(CC1=CC=C(C=C1)O)=O.ClCC=1C(=NOC1C)C>>CC1=NOC(=C1COC1=CC=C(C=C1)CC(=O)OC)C | 5 |
CS(=O)(=O)Cl.NC=1C=CC2=C(C=C(O2)C(=O)OCC)C1>>CS(=O)(=O)NC=1C=CC2=C(C=C(O2)C(=O)OCC)C1 | 5 |
C1(=CC=CC=C1)COC(CN(CC(=O)OCC1=CC=CC=C1)C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC)=O>C1CCCO1.C(C)(=O)OCC.[Pd]C>C(=O)(O)CN(CC(=O)O)C1=CC(=CC(=C1)C(=O)OCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCCC | 3 |
FC1=CC(=C(N)C=C1)I.C(C1=CC=CC=C1)NC(C1=C(C=CC(=C1)Br)I)=O>[Cu]I.C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(C1=CC=CC=C1)N1C2=C(NC3=C(C1=O)C=C(C=C3)Br)C=CC(=C2)F | 3 |
[Si:1]([CH:5]=[N+:6]=[N-:7])([CH3:4])([CH3:3])[CH3:2].C([Li])CCC.[F:13][C:14]1[CH:19]=[C:18]([I:20])[CH:17]=[CH:16][C:15]=1[NH:21][C:22]1[CH:29]=[N:28][CH:27]=[CH:26][C:23]=1[C:24]#[N:25]>CCOCC>[F:13][C:14]1[CH:19]=[C:18]([I:20])[CH:17]=[CH:16][C:15]=1[NH:21][C:22]1[CH:29]=[N:28][CH:27]=[CH:26][C:23]=1[C:24]1[N:25]=[N:... | 1 |
O(C1=CC=CC=C1)CCCBr>C(C)(=S)[O-].[K+]>O(C1=CC=CC=C1)CCCSC(C)=O | 3 |
[CH2:1]([S:3]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[C:16]([C:29]([NH2:31])=[O:30])[CH:17]=[C:18]([C:21]4[CH:26]=[CH:25][CH:24]=[C:23]([CH:27]=O)[CH:22]=4)[CH:19]=3)[NH:14][CH:13]=2)[CH2:8][CH2:7]1)(=[O:5])=[O:4])[CH3:2].[CH3:32][NH:33][CH3:34].C1COCC1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>CS(C)=O>[CH3:32][... | 1 |
[CH3:1][O:2][C:3](=[O:13])[CH:4]([NH2:12])[C:5]1[CH:10]=[CH:9][C:8]([OH:11])=[CH:7][CH:6]=1.C(N(CC)C(C)C)(C)C.Cl[C:24]([O:26][CH2:27][CH:28]1[C:40]2[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=2[C:34]2[C:29]1=[CH:30][CH:31]=[CH:32][CH:33]=2)=[O:25]>ClCCl>[CH:39]1[C:40]2[CH:28]([CH2:27][O:26][C:24]([NH:12][C@H:4]([C:5]3[CH:10]=... | 1 |
[Br:1][C:2]1[C:10](=[O:11])[C:6]([C:7]([OH:9])=[O:8])=[C:5]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[N:4]([CH3:18])[C:3]=1[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.[OH-].[Na+:26]>CO>[Br:1][C:2]1[C:10](=[O:11])[C:6]([C:7]([O-:9])=[O:8])=[C:5]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[N:4]([CH3:18])[C:3... | 1 |
C([O:4][CH2:5][C:6]([NH:8][C:9]1[CH:10]=[N:11][C:12]([Br:19])=[CH:13][C:14]=1[NH:15][CH:16]([CH3:18])[CH3:17])=O)(=O)C.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O.O>[Br:19][C:12]1[N:11]=[CH:10][C:9]2[N:8]=[C:6]([CH2:5][OH:4])[N:15]([CH:16]([CH3:18])[CH3:17])[C:14]=2[CH:13]=1 | 2 |
Cl.C(C1=CC=CC=C1)OC1=C(C=C2C(=NC=NC2=C1)NC1=C(C=C(C=C1)Cl)F)OC>C(=O)(C(F)(F)F)O>ClC1=CC(=C(NC2=NC=NC3=CC(=C(C=C23)OC)O)C=C1)F | 3 |
O1C(CCCC1)OCCC#C[Sn](CCCC)(CCCC)CCCC.FC(S(=O)(=O)OC=1C=CC2=C(CC3=C(C(C2)CC(=O)OCC)C=CC=C3)C1)(F)F>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].O1CCOCC1.[Cl-].[Li+]>O1C(CCCC1)OCCC#CC=1C=CC2=C(CC3=C(C(C2)CC(=O)OCC)C=CC=C3)C1 | 3 |
N1=CC=C(C=C1)C=O.C[Si](C)(C)N(C=1C=C(C=CC1F)[Mg]Br)[Si](C)(C)C>C1CCCO1.Cl>NC=1C=C(C=CC1F)C(O)C1=CC=NC=C1 | 3 |
NC[C@H](O)C1=CC=CC=C1.ClC1=NC(=NC(=C1)C1=CC(=C(C=C1)Cl)Cl)C1CC1>>C1(CC1)C1=NC(=CC(=N1)NC[C@H](O)C1=CC=CC=C1)C1=CC(=C(C=C1)Cl)Cl | 5 |
BrC=1C=CC(=C(C1)NC(C(C)(C)C)=O)NCC1(CCCC1)O>C1(=CC=CC=C1)C.O.C1(=CC=C(C=C1)S(=O)(=O)O)C>BrC1=CC2=C(N(C(=N2)C(C)(C)C)CC2(CCCC2)O)C=C1 | 3 |
[CH3:1][O-:2].[Na+].F[C:5]1[CH:10]=[CH:9][C:8]([C:11]([F:14])([F:13])[F:12])=[CH:7][C:6]=1[O:15][CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1>CO>[CH2:16]([O:15][C:6]1[CH:7]=[C:8]([C:11]([F:14])([F:13])[F:12])[CH:9]=[CH:10][C:5]=1[O:2][CH3:1])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1 | 1 |
FC(C1=C(C(=O)Cl)C=CC=C1)(F)F.Cl.FC(C1=NC(=NC=C1)C1(CC1)CN)(F)F>ClCCl.CCN(CC)CC>FC(C1=C(C(=O)NCC2(CC2)C2=NC=CC(=N2)C(F)(F)F)C=CC=C1)(F)F | 3 |
[C:1]([C:5]1[CH:30]=[C:8]2[N:9]=[C:10]([CH3:29])[C:11]([CH:21]([CH2:26][CH2:27][CH3:28])[C:22]([O:24]C)=[O:23])=[C:12]([C:13]3[CH:18]=[CH:17][C:16]([CH2:19][CH3:20])=[CH:15][CH:14]=3)[N:7]2[N:6]=1)([CH3:4])([CH3:3])[CH3:2].[OH-].[Li+].[OH-].[Na+]>CO>[C:1]([C:5]1[CH:30]=[C:8]2[N:9]=[C:10]([CH3:29])[C:11]([CH:21]([CH2:26... | 2 |
[C:1]([O:5][C:6]([C@H:8]1[N:12]=[C:11](SC)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[NH4+:15].[Cl-]>CO>[C:1]([O:5][C:6]([C@H:8]1[N:12]=[C:11]([NH2:15])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2] | 1 |
CO[C:3]([CH3:5])=[CH2:4].[CH3:6][O:7][C:8]([C:10]1[S:11][CH:12]=[CH:13][C:14]=1[NH2:15])=[O:9].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)(O)[O-].[Na+]>C(Cl)Cl.C(O)(=O)C>[CH3:4][CH:3]([NH:15][C:14]1[CH:13]=[CH:12][S:11][C:10]=1[C:8]([O:7][CH3:6])=[O:9])[CH3:5] | 2 |
[CH:1]1([CH2:7][CH2:8][OH:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[C:10]1(=[O:16])[O:15][C:13](=[O:14])[CH:12]=[CH:11]1.[C:17]1([CH3:27])[CH:22]=[CH:21][C:20](S(O)(=O)=O)=[CH:19][CH:18]=1.[C:28]1(C)C=CC=CC=1>O>[C:13]([O:15][CH2:28][CH2:27][CH:17]1[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1)(=[O:14])/[CH:12]=[CH:11]\[C:10... | 1 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C=1C=C(C=2N(C1)C(=C(N2)CC)N(C)C=2SC(=C(N2)C2=CC=C(C=C2)F)C#N)C>C(C)OCC.CO[H].Cl>C(C)C=1N=C2N(C=C(C=C2C)N2CCNCC2)C1N(C=1SC(=C(N1)C1=CC=C(C=C1)F)C#N)C | 3 |
C(C1=CC=CC=C1)OC1=CC(=NN1CC1=CC=C(C(=O)OC)C=C1)C(C)(C)C>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C1=CC=CC=C1)OC1=CC(=NN1CC1=CC=C(C=C1)CO)C(C)(C)C | 3 |
C1(=CC=CC=C1)S(=O)(=O)Cl.C(C1=CC=CC=C1)N1C[C@@H](NCC1)CCCO[Si](C)(C)C(C)(C)C>>C(C1=CC=CC=C1)N1C[C@@H](N(CC1)S(=O)(=O)C1=CC=CC=C1)CCCO[Si](C)(C)C(C)(C)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([C:13](Cl)=[O:14])[CH2:12][CH2:11][CH2:10][CH2:9]2)=[CH:4][CH:3]=1.[CH3:16][NH:17][C@H:18]1[CH2:37][N:22]2[C:23]3[C:28]([C:29]([CH2:30][C:31]([O:33]CCC)=[O:32])=[C:21]2[CH2:20][CH2:19]1)=[CH:27][CH:26]=[CH:25][CH:24]=3>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([C:13]([N:17]([CH3:16])[... | 1 |
Br[C:2]1[S:3][C:4]2[CH2:5][N:6]([CH2:11][C:12]([N:14]3[CH2:19][CH2:18][N:17]([CH:20]4[CH2:23][CH2:22][CH2:21]4)[CH2:16][CH2:15]3)=[O:13])[CH2:7][CH2:8][C:9]=2[N:10]=1.C([Sn](CCCC)(CCCC)[C:29]1[N:30]=[N:31][CH:32]=[CH:33][CH:34]=1)CCC>C1(C)C=CC=CC=1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC... | 1 |
N(=O)C1=CC=C(C=C1)SC1=CC=C(C=C1)N=O>O(O[H])[H].N1=P(N=P(N=P(N=P1(Cl)Cl)(Cl)Cl)(Cl)Cl)(Cl)Cl>N(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(C=C1)N=O | 3 |
Cl[C:2]1[CH:7]=[CH:6][N+:5]([O-:8])=[CH:4][C:3]=1[CH3:9].[OH-].[Na+].[CH2:12]([OH:21])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][OH:20].Cl>O.C1(C)C=CC=CC=1>[OH:20][CH2:19][CH2:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][O:21][C:2]1[CH:7]=[CH:6][N+:5]([O-:8])=[CH:4][C:3]=1[CH3:9] | 2 |
[O:1]=[S:2]1(=[O:23])[CH2:6][CH2:5][CH2:4][N:3]1[C:7]1[CH:16]=[C:15]([N:17]2[CH2:21][CH2:20][O:19][C:18]2=[O:22])[CH:14]=[CH:13][C:8]=1[C:9]([O:11]C)=O.[CH:24]1([C:27]2[C:28]([N:36]3[CH2:41][CH2:40][NH:39][CH2:38][CH2:37]3)=[N:29][CH:30]=[C:31]([CH:33]3[CH2:35][CH2:34]3)[CH:32]=2)[CH2:26][CH2:25]1>>[CH:24]1([C:27]2[C:2... | 1 |
C1CCCCC1.C(C)(C)OB1OC(C(O1)(C)C)(C)C.CC1(C2=CC=CC=C2C=2C=CC(=CC12)C1=CC=CC2=C1OC1=C2C=CC=C1)C>>CC1(C2=CC=CC=C2C=2C=CC(=CC12)C1=CC=CC=2C3=C(OC21)C(=CC=C3)B3OC(C(O3)(C)C)(C)C)C | 5 |
ClC=1N=C(C2=C(N1)C=C(S2)C=2C=C(C=NC2)C(=O)OCC)N2CCOCC2>O.C1CCCO1.O[Li].O>ClC=1N=C(C2=C(N1)C=C(S2)C=2C=C(C=NC2)C(=O)O)N2CCOCC2 | 3 |
CC1(OB(OC1(C)C)C=1C=C2CCN(C2=CC1)S(=O)(=O)C1=CC=C(C#N)C=C1)C>>OB(C=1C=C2CCN(C2=CC1)S(=O)(=O)C1=CC=C(C#N)C=C1)O | 5 |
Cl[CH:2]([F:4])[F:3].[CH:5]1[C:10]([OH:11])=[CH:9][CH:8]=[CH:7][C:6]=1[CH3:12].[OH-].[Na+].O1CCOCC1>O>[F:3][CH:2]([O:11][C:10]1[CH:5]=[C:6]([CH3:12])[CH:7]=[CH:8][CH:9]=1)[F:4] | 1 |
N=C=N.BrC1=CC=C(N)C=C1>>BrC1=CC=C(C=C1)NC(=N)N | 5 |
C(C)I.FC=1C=C2C(C=C(NC2=CC1)C(=O)OC)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC1=CC(=NC2=CC=C(C=C12)F)C(=O)OC | 3 |
C(N)(=O)C1=CC(=C(C=C1)CC(=O)OCC)OCC=1C=C(C2=C(C=CO2)C1)C1=CC(=CC=C1)C(CF)N[S@](=O)C(C)(C)C>C1CCCO1.Cl>NC(CF)C=1C=C(C=CC1)C1=CC(=CC=2C=COC21)COC2=C(C=CC(=C2)C(N)=O)CC(=O)OCC | 3 |
[CH3:1][O:2][C:3](=[O:39])[CH2:4][CH2:5][NH:6][C:7](=[O:38])[C:8]1[CH:13]=[CH:12][C:11]([C:14](O)([C:21]2[CH:26]=[CH:25][C:24]([C:27]3[CH:32]=[CH:31][C:30]([C:33]([F:36])([F:35])[F:34])=[CH:29][CH:28]=3)=[CH:23][CH:22]=2)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20])=[CH:10][CH:9]=1.C(O)(C(F)(F)F)=O.C([SiH](CC)CC)C>... | 1 |
[NH2:1][OH:2].Cl.[CH:4]12[CH2:13][CH:8]3[CH2:9][CH:10]([CH2:12][CH:6]([CH2:7]3)[CH:5]1[NH:14][C:15](=[O:28])[C@H:16]1[CH2:20][C:19](=O)[CH2:18][N:17]1[CH2:22][CH:23]1[CH2:27][CH2:26][CH2:25][CH2:24]1)[CH2:11]2.C([O-])([O-])=O.[K+].[K+]>O.CO>[CH:4]12[CH2:13][CH:8]3[CH2:9][CH:10]([CH2:12][CH:6]([CH2:7]3)[CH:5]1[NH:14][C:... | 2 |
[C:1]([C@H:5]1[CH2:10][CH2:9][C@H:8]([O:11][C:12]2[CH:17]=[CH:16][C:15]([C:18]3[CH:23]=[CH:22][CH:21]=[C:20]([CH:24]=O)[CH:19]=3)=[CH:14][CH:13]=2)[CH2:7][CH2:6]1)([CH3:4])([CH3:3])[CH3:2].[CH3:26][O:27][C:28]([CH:30]1[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]1)=[O:29].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C(Cl)Cl>[C:1]([C... | 2 |
[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[CH:4][C:3]=1[O:11][CH3:12].Cl.[OH:14][CH:15]1[CH2:18][NH:17][CH2:16]1>>[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([N:17]2[CH2:18][CH:15]([OH:14])[CH2:16]2)=[O:8])=[CH:4][C:3]=1[O:11][CH3:12] | 2 |
C1(=CC=CC=C1)C#CC1=NN(C2=NC=CC=C21)C2CN(C2)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>N1CC(C1)N1N=C(C=2C1=NC=CC2)C#CC2=CC=CC=C2 | 3 |
C(C)(C)(C)OC(=O)N[C@@H](CCC(=O)OC)C=O>CO[H].C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)N[C@@H](CCC(=O)[O-])C#C | 4 |
FC([C@H]1OC1)(F)F.N[C@@H]1CC[C@H](CC1)NC1=NC=C(C(=C1)C1=NC(=CC=C1Cl)NCC1CC(OCC1)(C)C)Cl>>ClC=1C(=NC(=CC1)NCC1CC(OCC1)(C)C)C1=CC(=NC=C1Cl)N[C@@H]1CC[C@H](CC1)NC[C@@H](C(F)(F)F)O | 5 |
[Cl:1][C:2]1[N:7]=[C:6]([C:8](=O)[C:9]#[CH:10])[C:5]2[C:12]([O:34][CH3:35])=[N:13][N:14]([C:15]([C:28]3[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=3)([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[C:4]=2[CH:3]=1.Cl.[C:37]([NH2:40])(=[NH:39])[CH3:38].C(=O)([O-])[O-].[Na+].[Na+]>... | 1 |
BrC1=CC=C(C=C1)[C@@H]1OCC(N(C1)[C@H](C)C1=CC=CC=C1)=O>>BrC1=CC=C(C=C1)[C@H]1CN(CCO1)[C@H](C)C1=CC=CC=C1 | 5 |
C(C)OC(CC(CCC)N1C=CC2=CC(=CC=C12)CCCC1=NC=2NCCCC2C=C1)=O>O.C1CCCO1.[OH-].[Na+]>N1=C(C=CC=2CCCNC12)CCCC=1C=C2C=CN(C2=CC1)C(CC(=O)O)CCC | 3 |
[CH2:1]([CH:3]([CH2:8][CH3:9])[CH2:4][C:5]([OH:7])=O)[CH3:2].S(Cl)(Cl)=O.[CH3:14][C:15]1[CH:20]=[C:19]([N:21]2[CH2:26][CH2:25][O:24][CH2:23][CH2:22]2)[CH:18]=[C:17]([CH3:27])[C:16]=1[NH2:28].C(=O)(O)[O-].[Na+].[Cl-].[Na+].O.O>C(#N)C>[CH3:14][C:15]1[CH:20]=[C:19]([N:21]2[CH2:26][CH2:25][O:24][CH2:23][CH2:22]2)[CH:18]=[C... | 1 |
[C:1]1([NH:7][C:8]2[CH:13]=[CH:12][C:11]([NH2:14])=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:15]1(=[O:21])[O:20][C:18](=[O:19])[CH2:17][CH2:16]1>>[NH:7]([C:8]1[CH:13]=[CH:12][C:11]([NH:14][C:15](=[O:21])[CH2:16][CH2:17][C:18]([OH:20])=[O:19])=[CH:10][CH:9]=1)[C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
[OH-].[K+].[F:3][C:4]([F:23])([F:22])[C:5]1[CH:6]=[C:7]([NH:11][C:12]2[CH:21]=[CH:20][CH:19]=[CH:18][C:13]=2[C:14]([NH:16][NH2:17])=[O:15])[CH:8]=[CH:9][CH:10]=1.[C:24](=S)=[S:25]>CO>[F:3][C:4]([F:22])([F:23])[C:5]1[CH:6]=[C:7]([NH:11][C:12]2[CH:21]=[CH:20][CH:19]=[CH:18][C:13]=2[C:14]2[O:15][C:24](=[S:25])[NH:17][N:16... | 1 |
[F:1][C:2]([F:14])([S:11]([O-:13])=[O:12])[CH2:3][O:4][C:5](=[O:10])[C:6]([CH3:9])([CH3:8])[CH3:7].[Na+:15].[OH2:16]>>[F:14][C:2]([F:1])([S:11]([O-:16])(=[O:13])=[O:12])[CH2:3][O:4][C:5](=[O:10])[C:6]([CH3:8])([CH3:9])[CH3:7].[Na+:15] | 2 |
[CH3:1][C:2]1[N:7]=[C:6]([Sn](CCCC)(CCCC)CCCC)[CH:5]=[CH:4][CH:3]=1.Cl[C:22]1[N:23]=[N:24][C:25]([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][N:29]=2)=[CH:26][CH:27]=1>[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=... | 2 |
C(CCS)S.C(=O)C1=C(C=CC2=C1OC(C=1CN(CCC12)C(=O)OCC=C)=O)O>>S1C(SCCC1)C1=C(C=CC2=C1OC(C=1CN(CCC12)C(=O)OCC=C)=O)O | 5 |
FC=1C=C(C=C(C1NS(=O)(=O)C)F)C(C)NC(=O)C=1N=C(OC1)Cl.C1(CCCCC1)C1=C(C=C(C=C1)C)O>>FC=1C=C(C=C(C1NS(=O)(=O)C)F)C(C)NC(=O)C=1N=C(OC1)OC1=C(C=CC(=C1)C)C1CCCCC1 | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]=[O:10])=[CH:5][C:4]=1[C:11]1[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][CH:12]=1.[BH4-]>CO>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH2:9][OH:10])=[CH:5][C:4]=1[C:11]1[CH:16]=[CH:15][C:14]([O:17][CH3:18])=[CH:13][CH:12]=1 | 1 |
C12CNCC(CC1)C2N(C(OC(C)(C)C)=O)C.CC1=CC=C(C=C1)S(=O)(=O)OCCCNC1=CC=C(C=C1)C#N>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(#N)C1=CC=C(NCCCN2CC3CCC(C2)C3N(C(OC(C)(C)C)=O)C)C=C1 | 3 |
C(OC\C=C(\[C@@H]([C@H](C(=C)[Si](C1=CC=CC=C1)(C)C)C)O)/C)(OC)=O>CS(=O)C.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(OC\C=C(\[C@@H]([C@@H](C=C)C)O)/C)(OC)=O | 3 |
COC(C(CC(=CCC=1C(=C2C(OCC2=C(C1OC)C)=O)O)C)CC=CCBr)=O>C1(=CC=CC=C1)C.C(C)OP(OCC)OCC>COC(C(CC(=CCC=1C(=C2C(OCC2=C(C1OC)C)=O)O)C)CC=CCP(=O)(OCC)OCC)=O | 3 |
IC[C@@H]1[C@@H](N(CC1)[C@H](C)C1=CC=CC=C1)C(=O)OC>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])C[C@@H]1[C@@H](N(CC1)[C@H](C)C1=CC=CC=C1)C(=O)OC | 3 |
C(C)(C)(C)C1=CC2=C(NC(=N2)[C@H]([C@@H](C)O)NC(OC(C)(C)C)=O)C=C1>>N.C(C)(C)(C)C1=CC2=C(NC(=N2)[C@H]([C@@H](C)O)NC)C=C1 | 5 |
ClC=1C=C(N)C=CC1F.BrC=1C(=NC(=NC1)Cl)OC>>BrC=1C(=NC(=NC1)NC1=CC(=C(C=C1)F)Cl)OC | 5 |
C(C1=CC=CC=C1)Br.C(CCCCCCCCCCCCC#C)O>N(C)(C)C=O.C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>C(CCCCCCCCCCCCC#C)OCC1=CC=CC=C1 | 3 |
[Br-].[N:2]1[CH:7]=[CH:6][CH:5]=[N:4][C:3]=1[N:8]1[CH2:17][CH2:16][N+:11]2([CH2:15][CH2:14][CH2:13][CH2:12]2)[CH2:10][CH2:9]1.[N:18]1[C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=2[NH:20][CH:19]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[N:4]1[CH:5]=[CH:6][CH:7]=[N:2][C:3]=1[N:8]1[CH2:9][CH2:10][N:11]([CH2:15][CH2:14][CH2:13]... | 1 |
[NH2:1][CH:2]([C:19]1[CH:20]=[CH:21][C:22]([C:25]#[N:26])=[N:23][CH:24]=1)[CH2:3][N:4]1[C:12]2[CH:11]=[CH:10][C:9]([CH3:13])=[CH:8][C:7]=2[C:6]2[CH2:14][N:15]([CH3:18])[CH2:16][CH2:17][C:5]1=2.[OH-:27].[K+]>C(O)(C)(C)C>[NH2:1][CH:2]([C:19]1[CH:20]=[CH:21][C:22]([C:25]([NH2:26])=[O:27])=[N:23][CH:24]=1)[CH2:3][N:4]1[C:1... | 1 |
CS(=O)(=O)OCCOC1=CC=C(C=C1)CN(C[C@@H](C1=CC=C(C=2NC(SC21)=O)O)O)C(=O)OC(C)(C)C.C(C)(C)C=1SC(=CN1)C(=O)N1CCOC2(C1)CCNCC2>>O[C@@H](CN(C(OC(C)(C)C)=O)CC1=CC=C(C=C1)OCCN1CCC2(CN(CCO2)C(=O)C2=CN=C(S2)C(C)C)CC1)C1=CC=C(C=2NC(SC21)=O)O | 5 |
ClC1=C(C(=CC(=C1)OCC=C(Cl)Cl)Cl)O.OCC1=CC=C(C=O)C=C1>>ClC1=C(OCC2=CC=C(C=O)C=C2)C(=CC(=C1)OCC=C(Cl)Cl)Cl | 5 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:8]2[C:13]([O:14][CH2:15][CH3:16])=[CH:12][C:11]([CH2:17][C:18]3[C:19]([NH2:25])=[N:20][C:21]([NH2:24])=[N:22][CH:23]=3)=[CH:10][C:9]=2[O:26][CH2:27][C:28]2C=C[CH:31]=[CH:30][CH:29]=2)[CH:5]=[CH:6][CH:7]=1.[C:34](O)(=[O:36])[CH3:35]>C(O)C.[Pd]>[NH2:1][C:2]1[CH:3]=[C:4]([C:8]2[C:9]([O:26][CH2... | 1 |
Cl[C:2]1[CH:12]=[C:11]([C:13]([O:15][CH2:16][CH3:17])=[O:14])[C:10]([C:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[CH:21]=[CH:20][CH:19]=2)=[CH:9][C:3]=1[C:4]([O:6][CH2:7][CH3:8])=[O:5].[CH:28]1[C:42]2=[C:43]3[C:35]([C:36]4[C:41]2=[CH:40][CH:39]=[CH:38][CH:37]=4)=[CH:34][CH:33]=[CH:32][C:31]3=[C:30](B(O)O)[CH:2... | 1 |
[C:1]([C:5]1[CH:6]=[CH:7][C:8]([CH2:14][NH:15]C(N(C)C)=O)=[C:9]([CH:13]=1)[C:10](O)=[O:11])([CH3:4])([CH3:3])[CH3:2].Cl.C(=O)([O-])[O-].[K+].[K+]>FC(F)(F)C(O)=O>[C:1]([C:5]1[CH:13]=[C:9]2[C:8]([CH2:14][NH:15][C:10]2=[O:11])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2] | 1 |
[CH3:1][CH:2]1[CH2:7][C:6]([CH3:9])([CH3:8])[CH2:5][CH:4]([NH:10][C:11](=[O:19])[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[SH:18])[CH2:3]1.[N:20]#[C:21]Cl>O1CCCC1>[CH3:1][CH:2]1[CH2:7][C:6]([CH3:9])([CH3:8])[CH2:5][CH:4]([NH:10][C:11](=[O:19])[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[S:18][C:21]#[N:20])[CH2:3]1 | 1 |
OCC(C(=O)OC)NC(=O)C=1C=C(C2=C(N(C=N2)C)C1)C1=CC=C(C=C1)OC(F)(F)F>O.ClCCl.Cl[Cu].CCN=C=NCCCN(C)C>CN1C=NC2=C1C=C(C=C2C2=CC=C(C=C2)OC(F)(F)F)C(=O)NC(C(=O)OC)=C | 3 |
C(C)(=O)OC1=CC(=C(C=C1)OC)[N+](=O)[O-]>CCO[H].[OH-].[Na+].C(C)(=O)O>COC1=C(C=C(C=C1)O)[N+](=O)[O-] | 3 |
COC1=CC(=CC(=C1)OC1=CC=C(C=C1)C(F)(F)F)[N+](=O)[O-]>O.C1CCCO1.CO[H].[Zn].[Cl-].[NH4+]>COC1=C(C=C(C=C1)CC1=CC=C(C=C1)C(F)(F)F)[N+](=O)[O-] | 3 |
[C:1]([O:5][C:6]([N:8]([CH3:43])[C@H:9]([C:13]([O:15][CH2:16][O:17][C:18](=[O:42])[N:19]([C:32]1[N:41]=[C:35]2[CH:36]=[CH:37][C:38](Cl)=[CH:39][N:34]2[N:33]=1)[C:20]1[CH:25]=[CH:24][C:23]([S:26]([CH3:29])(=[O:28])=[O:27])=[CH:22][C:21]=1[O:30][CH3:31])=[O:14])[CH:10]([CH3:12])[CH3:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].[... | 2 |
ClC1=C(C=CC(=C1)[N+](=O)[O-])O.FC=1C=C(CBr)C=CC1>>FC=1C=C(COC2=C(C=C(C=C2)[N+](=O)[O-])Cl)C=CC1 | 5 |
Cl.NC(C[C@@H](C(=O)O)NC(=O)C1=NC2=CC=CC=C2C=C1)=O.N[C@H]([C@@H](CN(S(=O)(=O)C1=CC=C(C=C1)OC)OC(C)CC)O)CC1=CC=CC=C1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>C(C1=CC=CC=C1)[C@@H]([C@H](C(OC(C)CC)NS(=O)(=O)C1=CC=C(C=C1)OC)O)NC([C@H](CC(=O)N)NC(=O)C1=NC2=CC=CC=C2C=C1)=O | 3 |
ClC1=NC=C(C=C1)I.C(=C)(C)B1OC(C)(C)C(C)(C)O1>C1(=CC=CC=C1)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>ClC1=NC=C(C=C1)C(=C)C | 3 |
[CH2:1]([O:3][C:4](=[O:27])[CH:5]=[CH:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]2[CH2:18][CH2:17][CH:16]([NH:19][C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:15][CH2:14]2)=[CH:9][CH:8]=1)[CH3:2].[H][H]>C(O)C.[Pd]>[CH2:1]([O:3][C:4](=[O:27])[CH2:5][CH2:6][C:7]1[CH:8]=[CH:9][C:10]([N:13]2[CH2:14][CH2:15][CH:16](... | 1 |
[CH3:1][C:2]1[C:10]([C:11]2[S:12][C:13]([C:24]([O:26][CH3:27])=[O:25])=[C:14](OS(C(F)(F)F)(=O)=O)[N:15]=2)=[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][N:4]2[N:3]=1.[F:28][C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([F:35])[C:30]=1B(O)O.C(=O)([O-])[O-].[Cs+].[Cs+].O>COCCOC>[F:28][C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([F:35])[C:30]=1[C:14]1[... | 1 |
C1(=CC(=CC=C1)C(=O)O)C>>C(C)[NH2+]CC.C1(=CC(=CC=C1)C(=O)[O-])C | 5 |
NC1=CC=CC=C1.BrC1=C(SC2=C1N=C(N=C2NC[C@H](CC2=CC=CC=C2)N)C2=CC=NC=C2)C>O1CCOCC1.CN(C(C)=O)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.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.CC(C)(C)[O-].[Na+]>N[C@H](CNC=1C2=C... | 3 |
[CH3:1][N:2]([CH:4]=[O:5])C.[F:6][C:7]1[C:12]([CH:13]([O:19][CH3:20])[CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])=[CH:11][CH:10]=[CH:9][C:8]=1[C:21]1[N:22]=C(N)[S:24][CH:25]=1.[CH2:27]([O:29][C:30](=[O:43])[C:31]([CH3:42])=[CH:32][C:33]1[C:38]([F:39])=[CH:37][C:36](Br)=[CH:35][C:34]=1[F:41])[CH3:28].C(N(CC)CC)C>O>[F:39][C... | 1 |
[CH2:1]([CH2:16][C:17](=[O:19])[CH3:18])/[CH:2]=[C:3](/[CH2:5][CH2:6]/[CH:7]=[C:8](/[CH2:10][CH2:11][CH:12]=[C:13]([CH3:15])[CH3:14])\[CH3:9])\[CH3:4].[CH3:20][C@@H:21]([CH2:28][CH2:29][CH2:30][C@@H:31]([CH3:38])[CH2:32][CH2:33][CH2:34][CH:35]([CH3:37])[CH3:36])[CH2:22][CH2:23][CH2:24][C:25](=[O:27])[CH3:26]>>[CH3:4][C... | 1 |
BrC1=CC=C(C=C1)C1(CCOCC1)C=1SC=C(N1)C(=O)OCC>C1CCCO1.CO[H].[BH4-].[Li+]>BrC1=CC=C(C=C1)C1(CCOCC1)C=1SC=C(N1)CO | 3 |
C(CCCC)O.ClC1=C(C=[N+](C=C1)[O-])C>C1(=CC=CC=C1)C.[OH-].[Na+]>C(CCCC)OC1=C(C=[N+](C=C1)[O-])C | 3 |
CS(=O)(=O)OCC=1N=NSC1.S1C(=CC=C1)CC(=O)[O-].[Na+]>C1CCCO1.C(C)OCC>C(C)(=O)SCC=1N=NSC1 | 3 |
[Cl:1][C:2]1[C:3]([C:15]([O:17]C)=[O:16])=[N:4][S:5][C:6]=1[C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([Cl:13])[C:8]=1[F:14].C([O-])([O-])=O.[Cs+].[Cs+].ClC1C(C(OC)=O)=NSC=1Cl>COCCOC.O.CCOC(C)=O.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=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC... | 1 |
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