smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C([O:5][C:6](=[O:18])[CH2:7][NH:8][C:9](=[O:17])[C:10]1[CH:15]=[CH:14][C:13]([OH:16])=[CH:12][CH:11]=1)(C)(C)C.[CH2:19]1[C:27]2[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=2)[CH2:21][CH:20]1[CH2:28]O>>[CH2:19]1[C:27]2[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=2)[CH2:21][CH:20]1[CH2:28][O:16][C:13]1[CH:12]=[CH:11][C:10]([C:9]([NH:8... | 1 |
COC(=O)C=1N=CC2=CC(=CC=C2C1O)OC1=CC=CC=C1.C(C)(C)(C)OC(C(CN)C1CC1)=O>CN(C(C)=O)C.C1CCC2=NCCCN2CC1>C(C)(C)(C)OC(C(CNC(=O)C=1N=CC2=CC(=CC=C2C1O)OC1=CC=CC=C1)C1CC1)=O | 3 |
Cl[C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([O:12][CH3:13])[CH:8]=2)[N:3]=1.[NH2:14][C:15]1[CH:20]=[CH:19][C:18]([SH:21])=[CH:17][CH:16]=1.CN(C1C=CC=CN=1)C>C(O)C>[NH2:14][C:15]1[CH:20]=[CH:19][C:18]([S:21][C:2]2[CH:11]=[CH:10][C:9]3[C:4](=[CH:5][CH:6]=[C:7]([O:12][CH3:13])[CH:8]=3)[N:3]=2)=[CH:17][CH:16]=1 | 1 |
C(C)(C)OC(=O)Cl.FC1=C(C=CC(=C1)S(=O)(=O)C)NC1=NC=NC(=C1)OC1CCNCC1>N(C)(C)C=O.CCN(CC)CC>C(C)(C)OC(=O)N1CCC(CC1)OC1=NC=NC(=C1)NC1=C(C=C(C=C1)S(=O)(=O)C)F | 3 |
[N+](=O)([O-])C1=CC=C(C=C2CCN(CC2)C(=O)OC(C)(C)C)C=C1>C(=O)(C(F)(F)F)O>[N+](=O)([O-])C1=CC=C(C=C2CCNCC2)C=C1 | 3 |
C(C#C)OC(C1=C(C(=C(C(=C1)F)OCC#C)F)F)=O>>C(C#C)OC1=C(C(=C(C(=O)O)C=C1F)F)F | 5 |
Cl[N:2]1[NH:6][CH:5]=[C:4]([C:7]2[N:8]([CH3:15])[C:9]([N+:12]([O-:14])=[O:13])=[CH:10][N:11]=2)[S:3]1.[CH3:16][N:17]([CH3:27])[CH2:18][CH2:19][CH2:20][N:21]1[CH2:26][CH2:25][NH:24][CH2:23][CH2:22]1>O1CCOCC1>[CH3:27][N:17]([CH3:16])[CH2:18][CH2:19][CH2:20][N:21]1[CH2:22][CH2:23][N:24]([N:2]2[NH:6][CH:5]=[C:4]([C:7]3[N:8... | 1 |
BrC=1C=C2C(=C(C=NC2=CC1)C(=O)C1CC1)N[C@@H]1CC[C@H](CC1)CN1CC(CC1)OC.ClC1=C(C(=CC(=C1)B1OC(C(O1)(C)C)(C)C)Cl)O>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>C1(CC1)C(=O)C=1C=NC2=CC=C(C=C2C1N[C@@H]1CC[C@H](CC1)CN1CC(CC1)OC)C1=CC(=C(C(=... | 3 |
CI.NC=1C(=CC(=C(C1)SC1=C(C(=O)N(C)C)C=CC=C1)[N+](=O)[O-])Cl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=CC(=C(C=C1N(C)C)SC1=C(C(=O)N(C)C)C=CC=C1)[N+](=O)[O-] | 3 |
BrCC=C(C)C.FC1=C(C=C(C=C1)OC)C1=C(C=C(C=C1)C(=O)OC)CO>>FC1=C(C=C(C=C1)OC)C1=C(C=C(C=C1)C(=O)OCC=C(C)C)COCC=C(C)C | 5 |
COCCBr.C(C1=CC=CC=C1)N1C(SC(C1=O)=CN(C1=CC=C(C=C1)O)C)=S>>C(C1=CC=CC=C1)N1C(SC(C1=O)=CN(C1=CC=C(C=C1)OCCOC)C)=S | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[CH3:11])[CH:5]=[N:6][OH:7].ClN1C(=O)CCC1=O.[Cl:20][C:21]1[CH:22]=[C:23]([C:28]([C:30]([F:33])([F:32])[F:31])=[CH2:29])[CH:24]=[C:25]([Cl:27])[CH:26]=1.C(=O)([O-])O.[K+]>COCCOC.C(OCC)(=O)C.O>[Cl:1][C:2]1[CH:3]=[C:4]([C:5]2[CH2:29][C:28]([C:23]3[CH:24]=[C:25]([Cl:27])[CH:26]... | 1 |
C1(CCCC1)=O.NC=1C=C(C=C2C=C(NC12)CN1CC(NCC1)=O)Cl>>ClC=1C=C2C=C(NC2=C(C1)NC1CCCC1)CN1CC(NCC1)=O | 5 |
FC1=C(C=CC=C1)[C@@H](C)N.ClC=1C(=NC2=CC(=C(N=C2C1Cl)C=1C=NC(=NC1)P(=O)(C)C)F)C>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>ClC=1C(=NC2=CC(=C(N=C2C1N[C@H](C)C1=C(C=CC=C1)F)C=1C=NC(=NC1)P(=O)(C)C)F)C | 3 |
CC1=CC(=CC(N1CC1=CC(=NC=C1)C(F)(F)F)=O)C=1C=C2C(=NN(C2=CC1)C1OCCCC1)C1=CC(=NC=C1)C>CO[H].Cl>CC1=CC(=CC(N1CC1=CC(=NC=C1)C(F)(F)F)=O)C=1C=C2C(=NNC2=CC1)C1=CC(=NC=C1)C | 3 |
COC1=C(C=O)C=C(C=C1)OC(F)(F)F>CO[H].[Na+].[BH4-]>COC1=C(CO)C=C(C=C1)OC(F)(F)F | 3 |
OC1CC2(C1)CN(CC2)C(=O)OC(C)(C)C.C1=NC=CC2=CC=CC=C12.C(C1=CC=CC=C1)OC1=CC=C2C(=C(N=C(C2=C1)Cl)C(C)C)C1=CC=C(C=C1)F>N(C)(C)C=O.O.Cl.[H-].[Na+]>C(C1=CC=CC=C1)OC1=CC=C2C(=C(N=C(C2=C1)OC1CC2(C1)CN(CC2)C(=O)OC(C)(C)C)C(C)C)C2=CC=C(C=C2)F | 3 |
[CH3:1][CH:2]1[C:10]2[CH:9]=[C:8]3[O:11][CH2:12][C:13](=C)[CH2:14][O:15][C:7]3=[CH:6][C:5]=2[CH2:4][CH2:3]1.I([O-])(=O)(=O)=[O:18].[Na+]>C(#N)C.O.C(Cl)(Cl)(Cl)Cl.O.[Ru](Cl)(Cl)Cl>[CH3:1][CH:2]1[C:10]2[CH:9]=[C:8]3[O:11][CH2:12][C:13](=[O:18])[CH2:14][O:15][C:7]3=[CH:6][C:5]=2[CH2:4][CH2:3]1 | 1 |
[OH:1][CH:2]([CH2:6][OH:7])[CH2:3][NH:4][CH3:5].[C:8]([C:10]1[C:18]2[C:13](=[CH:14][CH:15]=[C:16]([CH2:19][CH2:20][NH:21][C:22](=[O:36])[C:23]3[CH:28]=[CH:27][C:26]([C:29]4[CH:34]=[CH:33][N:32]=[C:31](Cl)[N:30]=4)=[CH:25][CH:24]=3)[CH:17]=2)[NH:12][CH:11]=1)#[N:9]>>[C:8]([C:10]1[C:18]2[C:13](=[CH:14][CH:15]=[C:16]([CH2... | 1 |
Br[C:2]1[CH:9]=[N:8][CH:7]=[C:6]([N:10]2[CH2:22][CH2:21][C:20]3[N:19]4[C:14]([CH2:15][CH2:16][CH2:17][CH2:18]4)=[CH:13][C:12]=3[C:11]2=[O:23])[C:3]=1[CH:4]=[O:5].[CH3:24][N:25]1[CH:30]=[C:29](B2OC(C)(C)C(C)(C)O2)[CH:28]=[C:27]([NH:40][C:41]2[CH:46]=[CH:45][C:44]([N:47]3[CH2:52][CH2:51][N:50]([CH:53]4[CH2:56][O:55][CH2:... | 1 |
Br[CH2:2][CH2:3][CH2:4][C:5]([O:7][CH3:8])=[O:6].[C:9]([O:13][C:14]([N:16]1[CH2:22][CH2:21][C:20]2[C:23]([OH:28])=[C:24]([Cl:27])[CH:25]=[CH:26][C:19]=2[CH2:18][CH2:17]1)=[O:15])([CH3:12])([CH3:11])[CH3:10].C1CCN2C(=NCCC2)CC1.CN(C=O)C>CCCCCC.CCOC(C)=O>[C:9]([O:13][C:14]([N:16]1[CH2:22][CH2:21][C:20]2[C:23]([O:28][CH2:2... | 1 |
[NH2:1][C:2]1[C:3]([CH3:13])=[C:4]([CH:9]=[C:10]([F:12])[CH:11]=1)[C:5]([O:7][CH3:8])=[O:6].[Br:14]N1C(=O)CCC1=O>C(#N)C>[NH2:1][C:2]1[C:3]([CH3:13])=[C:4]([C:9]([Br:14])=[C:10]([F:12])[CH:11]=1)[C:5]([O:7][CH3:8])=[O:6] | 1 |
COC1=CC=C(C=C1)N=C=O.C(C1=CC=CC=C1)OC=1C(=C(C(=NC1C)N)C)C>ClCCl>C(C1=CC=CC=C1)OC=1C(=C(C(=NC1C)NC(=O)NC1=CC=C(C=C1)OC)C)C | 3 |
N1C=NC(=C1)C(=O)O.Cl.NCC1=CC(=C(C(=C1)F)N1C(C(=C(C=C1)OCC1=C(C=C(C=C1)F)F)Cl)=O)F>C1CCCO1.CCN(CC)CC.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>ClC=1C(N(C=CC1OCC1=C(C=C(C=C1)F)F)C1=C(C=C(CNC(=O)C=2N=CNC2)C=C1F)F)=O | 3 |
FC=1C=C(C2=C(C=C(O2)C2=CC=C(C=C2)CN(C)C)C1)C(=O)N>>Cl.FC=1C=C(C2=C(C=C(O2)C2=CC=C(C=C2)CN(C)C)C1)C(=O)N | 5 |
NC1=C(C(=NC(=N1)O)O)CC(OCC)OCC>Cl>N1=C(N=C(C2=C1NC=C2)O)O | 3 |
[CH2:1]([O:3][C:4]([C:6]1[N:7]([C:26]2[CH:31]=[CH:30][C:29]([O:32][CH:33]3[CH2:37][CH2:36][CH2:35][CH2:34]3)=[CH:28][CH:27]=2)[C:8]2[C:13]([C:14]=1I)=[CH:12][C:11]([C:16]1[CH:21]=[CH:20][C:19]([C:22]([F:25])([F:24])[F:23])=[CH:18][N:17]=1)=[CH:10][CH:9]=2)=[O:5])[CH3:2].[NH:38]1[CH2:42][CH2:41][CH2:40][C:39]1=[O:43]>>[... | 2 |
[CH3:1][S:2][CH2:3][CH2:4][CH2:5][NH:6][C:7]1[C:16]2[C:11](=[CH:12][C:13]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)=[CH:14][CH:15]=2)[N:10]=[CH:9][C:8]=1[NH2:23].[C:24](OC)(OC)(OC)[CH2:25][CH2:26][CH2:27][CH3:28].Cl.N1C=CC=CC=1>C1(C)C=CC=CC=1>[CH2:25]([C:24]1[N:6]([CH2:5][CH2:4][CH2:3][S:2][CH3:1])[C:7]2[C:16]3[C... | 1 |
BrC1=CNC=2N=CN=C(C21)C2=CC(=CC=C2)[N+](=O)[O-]>>BrC1=CNC=2N=CN=C(C21)C=2C=C(N)C=CC2 | 5 |
[C:1](Cl)(=[O:5])[CH:2]([CH3:4])[CH3:3].[OH:7][C:8]1[CH:13]=[CH:12][C:11]([P:14]([O:25][CH2:26][CH3:27])([CH2:16][P:17]([O:22][CH2:23][CH3:24])([O:19][CH2:20][CH3:21])=[O:18])=[O:15])=[CH:10][C:9]=1[C:28]([CH3:41])([CH3:40])[CH2:29][C:30]([O:32][CH2:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1)=[O:31].CCOC(C)=O>CN... | 2 |
N1C=CC2=CC=C(C=C12)C(=O)O.Cl.Cl.Cl.N1=CC(=CC=C1)C[C@@H](N)C(=O)N1CCC(CC1)C1CCN(CC1)C>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>N1C=CC2=CC=C(C=C12)C(=O)N[C@H](CC=1C=NC=CC1)C(=O)N1CCC(CC1)C1CCN(CC1)C | 3 |
[O-:1][N+:2]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=2[N:5]=[C:4]([NH:12][CH2:13][C:14]([O:16]CC)=[O:15])[N:3]=1.[OH-].[Na+]>CO>[O-:1][N+:2]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=2[N:5]=[C:4]([NH:12][CH2:13][C:14]([OH:16])=[O:15])[N:3]=1 | 2 |
[Br-].C[Mg+].FC=1C=C2C=NNC2=CC1C(=O)OC>C1CCCO1.[Cl-].[NH4+]>FC=1C=C2C=NNC2=CC1C(C)(C)O | 3 |
Cl.C(C)(C)(C)OC(=O)NCCCCNC1=C(C=C(C(=O)O)C=C1)[N+](=O)[O-]>CO[H].ClCCl.N.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>C(N)(=O)C1=CC(=C(C=C1)NCCCCNC(OC(C)(C)C)=O)[N+](=O)[O-] | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4](Br)[C:3]=1[Cl:9].C([Li])CCC.[CH3:15][S:16]SC.O>C(OCC)C>[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([S:16][CH3:15])[C:3]=1[Cl:9] | 1 |
S(=O)(=O)(C1=CC=C(C)C=C1)NN.COC1=CC=C(CNC2=NC3=CC=C(C=C3C=C2/C=C/C(=O)NCC2CCCCC2)Br)C=C1>>C1(CCCCC1)CNC(CC)=O | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH3:8])=[CH:4][C:3]=1[NH:9][C:10]1[N:15]2[N:16]=[CH:17][C:18]([C:19]([OH:21])=O)=[C:14]2[N:13]=[CH:12][C:11]=1[C:22]([N:24]1[CH2:29][CH2:28][CH:27]([C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=2)[CH2:26][CH2:25]1)=[O:23].[CH:36]1([S:39]([NH2:42])(=[O:41])=[O:40])[CH2:38][CH2:37]1>>[F:1][C... | 1 |
COC1=CC=C(N)C=C1.ClC=1C=C(C(=O)O)C=CC1NC1=C(C(CCC1)=O)C>>ClC=1C=C(C(=O)NC2=CC=C(C=C2)OC)C=CC1NC1=C(C(CCC1)=O)C | 5 |
BrC=1C=C2C(=NC1)N=C(S2)C=2C=NC=CC2.FC1=C(C=C(C(=C1)C)SCC(F)(F)F)OB(O)O>O.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>FC1=C(C=C(C(=C1)C)SCC(F)(F)F)C=1C=C2C(=NC1)N=C(S2)C=2C=NC=CC2 | 3 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([O:11][CH2:12][CH:13]2[CH2:17][C:16]3[CH:18]=[C:19]([CH3:23])[CH:20]=[C:21](Br)[C:15]=3[O:14]2)(=[O:10])=[O:9])=[CH:4][CH:3]=1.[C:24]1(B(O)O)[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1.CC1C=CC(S(OCC2CC3C=CC=C(C4C=CC=C(C(F)(F)F)C=4)C=3O2)(=O)=O)=CC=1>>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:... | 2 |
C1(CC1)[C@H](NC(C1=CC(=CC(=C1)C(=C)C(F)(F)F)CO)=O)C1=CC(=C(C=C1)F)C>CO[H].[HH].[Pd]>C1(CC1)[C@H](NC(C1=CC(=CC(=C1)C(C(F)(F)F)C)CO)=O)C1=CC(=C(C=C1)F)C | 3 |
[C:1]([OH:9])(=[O:8])[CH2:2][CH2:3][CH2:4][C:5]([OH:7])=[O:6].[OH-].[NH4+:11]>O>[C:1]([O-:9])(=[O:8])[CH2:2][CH2:3][CH2:4][C:5]([O-:7])=[O:6].[NH4+:11].[NH4+:11] | 1 |
[C:1]1(=[O:7])[NH:5][C:4](=[O:6])[CH:3]=[CH:2]1.[CH2:8]=[O:9].[OH-].[Na+]>>[OH:9][CH2:8][C:2]1[C:1]([NH:5][C:4](=[O:6])[CH:3]=1)=[O:7] | 1 |
Br[C:2]1[CH:3]=[N:4][CH:5]=[C:6]([O:8][CH2:9][CH3:10])[CH:7]=1.[CH2:11]([O:13][C:14]([O:20][CH2:21][CH3:22])([O:17][CH2:18][CH3:19])[C:15]#[CH:16])[CH3:12]>>[CH2:9]([O:8][C:6]1[CH:5]=[N:4][CH:3]=[C:2]([C:16]#[C:15][C:14]([O:17][CH2:18][CH3:19])([O:13][CH2:11][CH3:12])[O:20][CH2:21][CH3:22])[CH:7]=1)[CH3:10] | 1 |
ClCC(C)=O.NC1=NC=C(C=C1S(=O)(=O)NC(C)(C)C)Br>CCO[H]>BrC=1C=C(C=2N(C1)C=C(N2)C)S(=O)(=O)NC(C)(C)C | 3 |
ClC=1C=CC(=NC1)N.C(C)(C)(C)OC(=O)C1=CC(=C(C(=O)O)C=C1)[N+](=O)[O-]>>ClC=1C=CC(=NC1)NC(=O)C1=C(C=C(C(=O)OC(C)(C)C)C=C1)[N+](=O)[O-] | 5 |
[CH2:1]([N:8]1[C:12](=[O:13])[C:11]2[CH:14]=[CH:15][CH:16]=[CH:17][C:10]=2[Se:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[SH:18][CH2:19][C:20]([OH:22])=[O:21]>>[CH2:1]([NH:8][C:12]([C:11]1[CH:14]=[CH:15][CH:16]=[CH:17][C:10]=1[Se:9][S:18][CH2:19][C:20]([OH:22])=[O:21])=[O:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
C(C)OC1=CC(=C2C(NC=NC2=C1)=O)OC>C(C)(C)N(C(C)C)CC.ClCCCl.P(=O)(Cl)(Cl)Cl>ClC1=NC=NC2=CC(=CC(=C12)OC)OCC | 3 |
C[Si](CCOCOC1=C(C=CC(=C1)OCOCC[Si](C)(C)C)C=1C(OC2=CC(=CC=C2C1CC(CCl)=O)OCOCC[Si](C)(C)C)=O)(C)C>>ClCC(CC1=C(C(OC2=CC(=CC=C12)O)=O)C1=C(C=C(C=C1)O)O)=O | 5 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH2:3][CH2:2]1.C(N(CC)CC)C.[C:17](Cl)(=[O:23])[C:18]([O:20][CH2:21][CH3:22])=[O:19]>ClCCl.[Cl-].[Na+].O>[C:17]([N:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH2:3][CH2:2]1)([C:18]([O:20][CH2:21][CH3:22])=[O:19])=[O:23] | 1 |
[CH3:1][N:2]1[C:7](=[O:8])[C:6]2[CH:9]=[CH:10][S:11][C:5]=2[C:4]([CH2:12][CH:13]([CH3:15])[CH3:14])=[N:3]1.[Cl:16][C:17]1[CH:24]=[CH:23][CH:22]=[C:21]([F:25])[C:18]=1[CH:19]=O>>[Cl:16][C:17]1[CH:24]=[CH:23][CH:22]=[C:21]([F:25])[C:18]=1[CH2:19][C:10]1[S:11][C:5]2[C:4]([CH2:12][CH:13]([CH3:15])[CH3:14])=[N:3][N:2]([CH3:... | 1 |
O1C(=CC=C1)CC(C)O>ClCCl.C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl>O1C(=CC=C1)CC(C)=O | 3 |
FC=1C=C(C=C(C1)OC1=CC(=CC=C1)C(F)(F)F)[N+](=O)[O-]>O.[Fe].CCO[H].[Cl-].[NH4+]>FC=1C=C(N)C=C(C1)OC1=CC(=CC=C1)C(F)(F)F | 3 |
[C:1]1([CH:7]([N:9]2[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[CH2:16][CH2:17][CH2:18][Cl:19]>C(O)C>[ClH:19].[ClH:19].[ClH:19].[ClH:19].[C:1]1([CH:7]([N:9]2[CH2:10][CH2:11][N:12]([CH2:16][CH2:17][CH2:18][N:12]3[CH2:13][CH2:14][N:9]([CH:7]([C:1]4[CH:6]=[CH:5][CH:4]=[CH:3][CH:2... | 1 |
Cl.[NH2:2][C:3]1[CH:4]=[C:5]([O:27][CH3:28])[C:6]([O:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)=[C:7]2[C:12]=1[N:11]=[CH:10][CH:9]=[C:8]2[CH3:13].I[CH:30]([CH3:45])[CH2:31][CH2:32][CH2:33][N:34]1[C:38](=[O:39])[C:37]2=[CH:40][CH:41]=[CH:42][CH:43]=[C:36]2[C:35]1=[... | 1 |
C1(CCCCC1)N=C=O.NCCCN1CCOCC1.C(CC(=O)Cl)(=O)Cl>ClCCl>C1(CCCCC1)N1C(N(C(CC1=O)=O)CCCN1CCOCC1)=O | 3 |
CN1CCNCC1.FC1=C(CBr)C=C(C=C1)[N+](=O)[O-]>C1CCCO1.C(C)(C)N(C(C)C)CC>FC1=C(CN2CCN(CC2)C)C=C(C=C1)[N+](=O)[O-] | 3 |
[C:1](=[O:13])([S:11][CH3:12])[O:2][CH:3]([O:5][C:6](=[O:10])[CH:7]([CH3:9])[CH3:8])[CH3:4].[C:14](O)(=O)C(C)(C)C>>[C:1](=[O:13])([S:11][CH3:12])[O:2][CH:3]([O:5][C:6](=[O:10])[C:7]([CH3:14])([CH3:8])[CH3:9])[CH3:4] | 1 |
[CH2:1]([N:3]([CH2:38][CH3:39])[C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=1[S:12][C:13]1[C@H:14]([CH3:37])[C@@H:15]2[C@@H:32]([C@H:33]([OH:35])[CH3:34])[C:31](=[O:36])[N:16]2[C:17]=1[C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][C:25]([N+:28]([O-:30])=[O:29])=[CH:24][CH:23]=1)=[O:19])=[O:5])[CH3:2].C(=O)([O-])[OH:41].[... | 1 |
P(Cl)(Cl)Cl>Cl.[Cl-].[Zn+2].[Cl-]>ClP1OC2=CC=CC=C2C=2C=CC=CC12 | 3 |
CC1=NC=2N(C(=C1C)[C@H]1CN(CCC1)C([C@H](CO)NC(OC(C)(C)C)=O)=O)N=C(C2)[C@@H]2CC[C@H](CC2)C(F)(F)F>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>N[C@H](C(=O)N1C[C@@H](CCC1)C1=C(C(=NC=2N1N=C(C2)[C@@H]2CC[C@H](CC2)C(F)(F)F)C)C)CO | 3 |
Cl.F[C@H]1CNCC1.C(C)(C)(C)OC(=O)NC1=C(C2=NC=C(C=C2O1)C=O)C(=O)NC=1C=NC=CC1N1C[C@H](C[C@H](C1)C(F)(F)F)NC(OC(C)(C)C)=O>>C(C)(C)(C)OC(=O)NC1=C(C2=NC=C(C=C2O1)CN1C[C@@H](CC1)F)C(=O)NC=1C=NC=CC1N1C[C@H](C[C@H](C1)C(F)(F)F)NC(OC(C)(C)C)=O | 5 |
[OH:1][N:2]=[C:3](Cl)[C:4]1[CH:9]=[CH:8][CH:7]=[N:6][CH:5]=1.[C:11]([C:13]1[CH:20]=[CH:19][C:16]([C:17]#[N:18])=[CH:15][CH:14]=1)#[CH:12].N>>[N:6]1[CH:7]=[CH:8][CH:9]=[C:4]([C:3]2[CH:12]=[C:11]([C:13]3[CH:20]=[CH:19][C:16]([C:17]#[N:18])=[CH:15][CH:14]=3)[O:1][N:2]=2)[CH:5]=1 | 1 |
CI.O=C1N(C(C2=CC=CC=C12)=O)CCCCCCCCNC(OC(C)(C)C)=O>N(C)(C)C=O.[H-].[Na+]>O=C1N(C(C2=CC=CC=C12)=O)CCCCCCCCN(C(OC(C)(C)C)=O)C | 3 |
[CH2:1]([NH:8][C:9]([C:11]1[S:15][C:14]([N:16]2[CH:21]=[CH:20][C:19]([OH:22])=[CH:18][C:17]2=[O:23])=[N:13][C:12]=1[CH3:24])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].Cl[CH2:32][C:33]1[O:34][C:35]([C:38]2[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=2)=[N:36][N:37]=1>CN(C)C=O>[CH2:1]([NH:8][C:... | 1 |
COC(CN)=O.COC1=CC=C(CN(S(=O)(=O)C2=C(C=CC(=C2C=2N=NN(N2)CC2=CC=C(C=C2)OC)C2=CC=CC3=C2N=C(S3)S(=O)(=O)CC[Si](C)(C)C)S(=O)(=O)C3CN(C3)C(=O)OC(C)(C)C)CC3=CC=C(C=C3)OC)C=C1>CO[H].C(=O)(C(F)(F)F)O.[OH-].[Na+].C1(=CC=CC=C1)OC>N1CC(C1)S(=O)(=O)C1=CC=C(C(=C1S(=O)(=O)N)C=1N=NNN1)C1=CC=CC2=C1N=C(S2)O | 3 |
C1(CC1)N.BrC1=C(C(=C(C(=O)N)C=C1F)F)C>C(C(=O)Cl)(=O)Cl.ClCCCl>BrC1=C(C(=C(C(=O)NC(=O)NC2CC2)C=C1F)F)C | 3 |
C(#N)CP(OCC)(OCC)=O.C(C)OC=1C=C(C=CC1OC)C(=O)C1=CC2=C(N(N=N2)C)C=C1>C1CCCO1.C(C)OCC.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C(C)OC=1C=C(C=CC1OC)C(=CC#N)C1=CC2=C(N(N=N2)C)C=C1 | 3 |
COC(C1=C(C=C(C=C1)C)OC(C)C)=O>>COC(C1=C(C=C(C=C1)CBr)OC(C)C)=O | 5 |
[CH:1]1[C:2]2[C:17](=[O:18])[C:16]([C:19]([OH:21])=[O:20])=[CH:15][N:14]([CH:22]3[CH2:24][CH2:23]3)[C:3]=2[CH:4]=[C:5]([N:8]2[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]2)[C:6]=1[F:7].[P:25](=O)([OH:28])([OH:27])[OH:26]>>[CH:22]1([N:14]2[C:3]3[C:2](=[CH:1][C:6]([F:7])=[C:5]([N:8]4[CH2:9][CH2:10][N:11]([P:25]([OH:28])([OH:27]... | 1 |
[CH3:1][N:2]1[N:6]=[N:5][C:4]([C:7]2[CH:8]=[N:9][N:10]([CH3:12])[CH:11]=2)=[N:3]1.[Cl:13]N1C(=O)CCC1=O>C(#N)C>[Cl:13][C:11]1[N:10]([CH3:12])[N:9]=[CH:8][C:7]=1[C:4]1[N:5]=[N:6][N:2]([CH3:1])[N:3]=1 | 2 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([N:9]2[CH:13]=[C:12]([C:14](OC)=[O:15])[C:11]([CH3:18])=[N:10]2)[CH:6]=[CH:7][CH:8]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCCC1.C1(C)C=CC=CC=1.[O-2].[O-2].[Mn+4]>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([N:9]2[CH:13]=[C:12]([CH:14]=[O:15])[C:11]([CH3:18])=[N:10]2)[CH:6]=[CH:7][CH:8]=1 | 1 |
CS(=O)(=O)OC.C(C)(=O)NC1=CC(=C(C(=O)OC)C=C1[N+](=O)[O-])OC>>COC1=C(C(=O)OC)C=C(C(=C1)N(C(C)=O)C)[N+](=O)[O-] | 5 |
C(C1=CC=CC=C1)OC=1C=CC(=C2C=CC(NC12)=O)[C@H](CBr)O[Si](C)(C)C(C)(C)C.C(C)(C)(C)OC(NCCC1=CC(=CC=C1)C[C@@H](C)N)=O>N(C)(C)C=O.ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>C(C)(C)(C)OC(NCCC1=CC(=CC=C1)C[C@@H](C)NC[C@H](O[Si](C)(C)C(C)(C)C)C1=C2C=CC(NC2=C(C=C1)OCC1=CC=CC=C1)=O)=O | 3 |
[Cl:1][C:2]1[C:3]([F:23])=[C:4]([C:17]([CH3:22])=[C:18]([F:21])[C:19]=1[F:20])[C:5]([C:7](=[CH:13]OCC)[C:8]([O:10][CH2:11][CH3:12])=[O:9])=[O:6].[CH:24]1([NH2:27])[CH2:26][CH2:25]1>>[Cl:1][C:2]1[C:3]([F:23])=[C:4]([C:17]([CH3:22])=[C:18]([F:21])[C:19]=1[F:20])[C:5]([C:7](=[CH:13][NH:27][CH:24]1[CH2:26][CH2:25]1)[C:8]([... | 1 |
[CH2:1]([NH2:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Br:9][CH2:10][CH2:11][CH2:12][CH2:13][C:14]1([C:27](Cl)=[O:28])[C:26]2[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=2[C:20]2[C:15]1=[CH:16][CH:17]=[CH:18][CH:19]=2>>[CH2:1]([NH:8][C:27]([C:14]1([CH2:13][CH2:12][CH2:11][CH2:10][Br:9])[C:26]2[CH:25]=[CH:24][CH:23]=[CH:22][... | 1 |
[C:1]([C@H:4]1[C@H:10]([C:11]2[CH:16]=[CH:15][C:14]([Cl:17])=[C:13]([Cl:18])[CH:12]=2)[O:9][CH2:8][CH2:7][N:6]([C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[CH2:5]1)(=O)[NH2:2].C(N(CC)CC)C.FC(F)(F)C(OC(=O)C(F)(F)F)=O>C1COCC1>[C:1]([C@H:4]1[C@H:10]([C:11]2[CH:16]=[CH:15][C:14]([Cl:17])=[C:13]([Cl:18])[CH:12]=... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH3:8].C(O[O:14][C:15]([CH3:18])(C)C)(C)(C)C.[C]=O.[CH2:21]([OH:23])C>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:21]([O:14][CH2:15][CH3:18])=[O:23] | 1 |
ClC1=CC=C(C=C1)N=C=O.OCCC1CN2C(O1)=NC(=C2)[N+](=O)[O-]>N(C)(C)C=O.Cl[Cu]>ClC1=CC=C(C=C1)NC(OCCC1CN2C(O1)=NC(=C2)[N+](=O)[O-])=O | 3 |
[O:1]=[C:2]1[N:6]([C:7]2[CH:12]=[CH:11][C:10]([C:13]3[CH2:14][CH2:15][CH2:16][N:17]([C:19](=[O:25])[CH2:20][O:21]C(=O)C)[CH:18]=3)=[C:9]([F:26])[CH:8]=2)[CH2:5][C@H:4]([CH2:27][NH:28][C:29](=[O:31])[CH3:30])[O:3]1.C(=O)([O-])[O-].[K+].[K+].Cl>CO>[OH:21][CH2:20][C:19]([N:17]1[CH:18]=[C:13]([C:10]2[CH:11]=[CH:12][C:7]([N... | 1 |
[CH2:1]([C:3]1([C:18]2[CH:19]=[C:20]([NH2:24])[CH:21]=[CH:22][CH:23]=2)[CH:8]2[CH:4]1[CH2:5][N:6]([CH2:9][CH2:10][CH2:11][C:12]1C=CC=[CH:14][CH:13]=1)[CH2:7]2)[CH3:2].[CH2:25]([S:27](Cl)(=[O:29])=[O:28])[CH3:26]>N1C=CC=CC=1>[CH2:1]([C:3]1([C:18]2[CH:19]=[C:20]([NH:24][S:27]([CH2:25][CH3:26])(=[O:29])=[O:28])[CH:21]=[CH... | 1 |
[BH4-].[Na+].[CH3:3][C:4]1[N:5]=[C:6]2[CH:11]=[CH:10][CH:9]=[CH:8][N:7]2[C:12]=1[CH:13]=[O:14]>CO>[CH3:3][C:4]1[N:5]=[C:6]2[CH:11]=[CH:10][CH:9]=[CH:8][N:7]2[C:12]=1[CH2:13][OH:14] | 1 |
C(C=C)(=O)Cl.NCC1=CC2=C(C=C(O2)C(=O)NS(=O)(=O)C2=C(C=CC=C2)F)C=C1>ClCCl.CCN(CC)CC>C(C=C)(=O)NCC1=CC2=C(C=C(O2)C(=O)NS(=O)(=O)C2=C(C=CC=C2)F)C=C1 | 3 |
ClC1=NC=C(N=C1)C(F)(F)F.N1C2C(CC1)CN(C2)C(=O)OC(C)(C)C>C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.CS(=O)C>FC(C=1N=CC(=NC1)N1CCC2C1CN(C2)C(=O)OC(C)(C)C)(F)F | 3 |
C(C)OC=1C=C(C=CC1C=1NC(C2=C(N1)NN=N2)=O)C=2C(=CC=CC2)C(=O)OC>O.CO[H].[OH-].[Na+]>C(C)OC=1C=C(C=CC1C=1NC(C2=C(N1)NN=N2)=O)C=2C(=CC=CC2)C(=O)O | 3 |
COC(=O)C1=CC=C(C(=O)O)C=C1.Cl.C12COCC(CC1)N2>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C12COCC(CC1)N2C(=O)C2=CC=C(C(=O)OC)C=C2 | 3 |
Cl.CNOC.FC1=CC=C(C(=O)O)C=C1>ClCCl.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>CON(C(C1=CC=C(C=C1)F)=O)C | 3 |
CC(C)(C)[Si](O[C@@H]1CNCC[C@@H]1N1C(CCC1)=O)(C)C>>OC(=O)C(F)(F)F.CC(C)(C)[Si](O[C@@H]1CNCC[C@@H]1N1C(CCC1)=O)(C)C | 5 |
Cl[C:2]1[N:7]=[CH:6][C:5]([O:8][CH2:9][CH2:10][C@H:11]([CH:13]2[CH2:18][CH2:17][N:16]([C:19]3[O:23][N:22]=[C:21]([CH:24]([CH3:26])[CH3:25])[N:20]=3)[CH2:15][CH2:14]2)[CH3:12])=[CH:4][N:3]=1.[C:27]([O:31][C:32](=[O:46])[NH:33][C@@H:34]1[C@@H:38]([N:39]2[CH2:44][CH2:43][CH2:42][CH2:41][C:40]2=[O:45])[CH2:37][NH:36][CH2:3... | 2 |
ClC1=NC(=CC(=C1)C(=O)OC)C>N>NC1=NC(=CC(=C1)CO)C | 3 |
FC=1C=C(C=CC1CN1S([C@H](CC[C@@H]1C)C1=CC=CC=C1)(=O)=O)C1(CCOCC1)C(=O)OC>O.C1CCCO1.O[Li].O>FC=1C=C(C=CC1CN1S([C@H](CC[C@@H]1C)C1=CC=CC=C1)(=O)=O)C1(CCOCC1)C(=O)O | 3 |
C(C)(C)(C)[Si](C)(C)Cl.N1C=NC(=C1)C1(CC1)O>N(C)(C)C=O.O.c1cnc[nH]1>[Si](C)(C)(C(C)(C)C)OC1(CC1)C=1N=CNC1 | 3 |
[C:1]([O:5][C:6](=[O:26])[N:7]([CH:13]1[CH:18]2[CH:14]1[CH2:15][N:16]([CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)[CH2:17]2)[CH2:8][CH2:9][CH2:10][CH2:11]Br)(C)(C)[CH3:2].BrCCCCl.[CH3:32][O:33][C:34]1[CH:39]=[CH:38][C:37]([CH3:40])=[CH:36][C:35]=1[CH:41]([C:46]1[CH:51]=[CH:50][CH:49]=[CH:48][CH:47]=1)[CH2:42... | 1 |
BrCCC1=CC=CC=C1.C1=C(C=CC2=C1NCCCO2)C=O>>C(CC1=CC=CC=C1)N1CCCOC2=C1C=C(C=C2)C=O | 5 |
[CH3:1][C:2]1([CH3:38])[C:10]2[C:5](=[CH:6][C:7](B3OC(C)(C)C(C)(C)O3)=[CH:8][CH:9]=2)[N:4]([C:20]2[C:29]3[C:24](=[CH:25][C:26]([F:30])=[CH:27][CH:28]=3)[N:23]=[C:22]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][N:32]=3)[C:21]=2[CH3:37])[CH2:3]1.Cl[C:40]1[CH:45]=[C:44]([CH3:46])[N:43]=[C:42]([NH2:47])[N:41]=1.C(=O)([O-])[O-].[... | 1 |
[C:1]1([OH:7])[CH:6]=[CH:5]C=CC=1.[CH2:8]1[O:10][C@H:9]1[CH2:11]Cl.[OH-:13].[Na+]>[Cl-].C([N+](CC)(CC)CC)C1C=CC=CC=1.CN(C)C=O>[CH2:11]([O:7][CH2:1][CH:6]1[O:13][CH2:5]1)[CH:9]1[O:10][CH2:8]1 | 1 |
[CH3:1][N:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.C(N(CC)CC)C.[CH3:15][O:16][C:17]1[CH:18]=[C:19]([N:23]2[C:32]3[C:27](=[CH:28][C:29]([F:34])=[C:30](F)[CH:31]=3)[C:26](=[O:35])[N:25]([O:36][CH2:37][C:38]3[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=3)[C:24]2=[O:44])[CH:20]=[CH:21][CH:22]=1>>[CH3:15][O:16][C:17]1[CH:18]=[C:19](... | 1 |
O1CCN(C2=C1C=CC=C2)N.C(C)(C)C1=C(SC2=C1C=CC=C2C2=C(C(=CC(=C2)F)F)F)C(=O)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>O1CCN(C2=C1C=CC=C2)NC(=O)C=2SC1=C(C2C(C)C)C=CC=C1C1=C(C(=CC(=C1)F)F)F | 3 |
ClC1=NC(=C(C(=N1)N)N)Cl>O.C(C)(=O)O.N(=O)[O-].[Na+]>ClC=1N=C(C2=C(N1)NN=N2)Cl | 3 |
C(C1=CC=CC=C1)SC1=CC=C(C=C1)NC([C@H](CC1=CC=CC=C1)N(C(C1=CC=C(C=C1)F)=O)C)=O>O.C(C)(=O)O.ClN1C(CCC1=O)=O>FC1=CC=C(C(=O)N[C@H](C(=O)NC2=C(C=C(C=C2)S(=O)(=O)Cl)C)CC2=CC=CC=C2)C=C1 | 3 |
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