smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(=O)(OC(C)(C)C)N1CCNCC1.ClC=1N=NC=C(C1)C(F)(F)F>CN(C(C)=O)C>C(C)(C)(C)OC(=O)N1CCN(CC1)C=1N=NC=C(C1)C(F)(F)F | 3 |
[BH4-].[Li+].[CH3:3][C:4]1[C:9]([C:10]2C=CN=CC=2)=[C:8]([O:16][CH2:17][C:18]2[CH:23]=[CH:22][C:21]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=3[C:30]3[N:31]=[N:32][N:33]([C:35]([C:48]4[CH:53]=[CH:52][CH:51]=[CH:50][CH:49]=4)([C:42]4[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=4)[C:36]4[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=4)... | 1 |
[NH2:1][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[NH2:8].[C:9](OC(=O)C)(=O)[CH3:10]>>[CH3:9][C:10]1[NH:8][C:7]2[CH:6]=[CH:5][N:4]=[CH:3][C:2]=2[N:1]=1 | 1 |
C(C1=CC=CC=C1)Br.CC=1OC=CC1>>CC=1OC(=CC1)CC1=CC=CC=C1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([I:9])[CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[CH2:16](Br)[CH:17]=[CH:18][CH3:19]>CN(C=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH2:16][CH:17]=[CH:18][CH3:19])=[C:4]([I:9])[CH:3]=1 | 1 |
ClC=1C=C(C=CC1)C1=NC(NC2=CC=C(C=C12)C(C1=CC=C(C=C1)C)=O)=O>P(=O)(Cl)(Cl)Cl>ClC1=NC2=CC=C(C=C2C(=N1)C1=CC(=CC=C1)Cl)C(=O)C1=CC=C(C=C1)C | 3 |
Cl[CH2:2][CH2:3][C:4]([CH3:14])([CH3:13])[CH2:5][O:6][CH:7]1[CH2:12][CH2:11][CH2:10][CH2:9][O:8]1.[C:15]1(=[O:25])[NH:19][C:18](=[O:20])[C:17]2=[CH:21][CH:22]=[CH:23][CH:24]=[C:16]12.[K]>CN(C=O)C>[CH3:13][C:4]([CH3:14])([CH2:5][O:6][CH:7]1[CH2:12][CH2:11][CH2:10][CH2:9][O:8]1)[CH2:3][CH2:2][N:19]1[C:15](=[O:25])[C:16]2... | 2 |
OC(C(C)(C1=NC=C(C=N1)C)C)C1=CC=C(C=N1)NC(OC(C)(C)C)=O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>CC(C(=O)C1=CC=C(C=N1)NC(OC(C)(C)C)=O)(C)C1=NC=C(C=N1)C | 3 |
BrCCCO.FC=1C=C(C#N)C=CC1O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>FC=1C=C(C#N)C=CC1OCCCO | 3 |
N1C[C@H](CCC1)NC(OC(C)(C)C)=O.ClC1=NC=C(C(=N1)NC1=CC(=NC(=C1)[C@@H]1CC[C@@H](CC1)OC)C(C)C)C(=O)N>O1CCOCC1.C(C)(C)N(C(C)C)CC>C(N)(=O)C=1C(=NC(=NC1)N1C[C@H](CCC1)NC(OC(C)(C)C)=O)NC1=CC(=NC(=C1)[C@@H]1CC[C@@H](CC1)OC)C(C)C | 3 |
CN.CS(=O)(=O)OCCC=1C(=NN(C1)CC(=O)NC1=C(C2=C(S1)CCCC2)C(N)=O)C(F)(F)F>N(C)(C)C=O.C(=O)O>CNCCC=1C(=NN(C1)CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)N)C(F)(F)F | 3 |
C(C)N(C(C(C)(OC1=CC=C(C=C1)C1=CC=C(C=C1)Br)C)=O)CC>[H-].[Na+].N1CCCCC1.CN(P(=O)(N(C)C)N(C)C)C>C(C)N(C(C(C)(OC1=CC=C(C=C1)C1=CC=C(C=C1)N1CCCCC1)C)=O)CC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1C=CC(=C(C1)C1(N=C(COC1)N)C(F)F)F>C1CCCO1.C(C)(C)N(C(C)C)CC>C(C)(C)(C)OC(NC=1COCC(N1)(C(F)F)C1=C(C=CC(=C1)Br)F)=O | 3 |
COC1=CC=C(CN2C=NC=3N4C(N(C(C23)=O)CC2=NC3=CC=CC=C3C(=N2)C)=NCC4)C=C1>CC#N.BrN1C(CCC1=O)=O>BrC1=NC=2N3C(N(C(C2N1)=O)CC1=NC2=CC=CC=C2C(=N1)C)=NCC3 | 3 |
C(CCCCCCCCCCCCC)(=O)OC[C@H](COP(=O)(O)OCC(COC(CCN(CC(C)C)C(=O)OC(C)(C)C)=O)OC(CCN(CC(C)C)C(=O)OC(C)(C)C)=O)OC(CCCCCCCCCCCCC)=O>ClCCl.Cl.CCCCCC>Cl.Cl.C(CCCCCCCCCCCCC)(=O)OC[C@H](COP(=O)(O)OCC(COC(CCNCC(C)C)=O)OC(CCNCC(C)C)=O)OC(CCCCCCCCCCCCC)=O | 3 |
C(C)(C)(C)OC(=O)N([C@@H](C)C(=O)O)C.C(C1=CC=CC=C1)OC(NCC(=O)N1C2C(C(C1)C(NC1=CC=CC3=CC=CC=C13)=O)N(CC2)C(C(C(C)(C)C)N)=O)=O>>C(C)(C)(C)OC(N(C)C(C)C(NC(C(C)(C)C)C(=O)N1C2C(CC1)N(CC2C(NC2=CC=CC1=CC=CC=C21)=O)C(CNC(=O)OCC2=CC=CC=C2)=O)=O)=O | 5 |
CI.OC1=CC=C2CCC(NC2=C1)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC1=CC=C2CCC(NC2=C1)=O | 3 |
C(C=C)(=O)Cl.NC=1C=C(C=CC1N1[C@H](CN(CC1)C1CCOCC1)C)NC=1C(NC=C(N1)Br)=O>O.ClCCl.c1ccncc1>BrC1=CNC(C(=N1)NC=1C=CC(=C(C1)NC(C=C)=O)N1[C@H](CN(CC1)C1CCOCC1)C)=O | 3 |
[ClH:1].[Br:2][C:3]1[C:13]2[S:12][CH2:11][C@H:10]([NH:14]C(=O)OC(C)(C)C)[C:9](=[O:22])[NH:8][C:7]=2[CH:6]=[CH:5][CH:4]=1>O1CCOCC1>[ClH:1].[NH2:14][C@@H:10]1[C:9](=[O:22])[NH:8][C:7]2[CH:6]=[CH:5][CH:4]=[C:3]([Br:2])[C:13]=2[S:12][CH2:11]1 | 1 |
[NH2:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]1[C:7]([NH:14][CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])=[N:8][C:9]([NH2:13])=[N:10][C:11]=1[CH3:12].[CH:20]([C:22]1[CH:23]=[C:24]([CH2:28][C:29]([O:31][CH3:32])=[O:30])[CH:25]=[CH:26][CH:27]=1)=O.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C1COCC1>[NH2:13][C:9]1[N:10]=[C:11]([... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:16]3[C:11](=[CH:12][C:13]([CH:17](O)[CH2:18][C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[CH:14][CH:15]=3)[CH:10]=[N:9]2)=[CH:4][CH:3]=1.[CH3:26][O:27][C:28]([O:32][Si](C)(C)C)=[C:29]([CH3:31])[CH3:30]>ClCCl.[Ti](Cl)(Cl)(Cl)Cl>[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:16]3[C:11](=... | 1 |
CN1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.ClC=1C=CC=2N(N1)C(=CN2)C(O)C=2C=CC=1N(C2)C=CN1>>N=1C=CN2C1C=CC(=C2)C(O)C2=CN=C1N2N=C(C=C1)C=1C=NN(C1)C | 5 |
CC=1C=NN(C1)C1(CC1)C(=O)OC(C)(C)C>>CC=1C=NN(C1)C1(CC1)C(=O)O | 5 |
C(CCC)N=C=O.O=C(CNC(=O)C1=NN(C(=C1)OCC(=O)N1[C@@H](CCC1)C(NC1CCC1)=O)C1=CC=CC=C1)N1CCNCC1>ClCCl.C(C)(C)N(C(C)C)CC>C(CCC)NC(=O)N1CCN(CC1)C(CNC(=O)C1=NN(C(=C1)OCC(=O)N1[C@@H](CCC1)C(NC1CCC1)=O)C1=CC=CC=C1)=O | 3 |
Br[C:2]1[CH:3]=[C:4]([O:17]C)[C:5]([O:15]C)=[N:6][C:7]=1[C:8]1[CH:13]=[CH:12][C:11]([F:14])=[CH:10][CH:9]=1.[C:19]([C:21]1[CH:27]=[CH:26][C:24]([NH2:25])=[CH:23][CH:22]=1)#[N:20].[Cl-].C(C1C=CC=C(C(C)C)C=1[N+]1C=CN(C2C(C(C)C)=CC=CC=2C(C)C)C=1)(C)C.CC([O-])(C)C.[K+]>O1CCOCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=C... | 2 |
[Br:1][C:2]1[CH:3]=[C:4]([S:9](Cl)(=[O:11])=[O:10])[CH:5]=[N:6][C:7]=1[Cl:8].[C:13]([O-])(O)=O.[Na+].S([O-])([O-])=O.[Na+].[Na+].IC>C1COCC1.O>[Br:1][C:2]1[C:7]([Cl:8])=[N:6][CH:5]=[C:4]([S:9]([CH3:13])(=[O:11])=[O:10])[CH:3]=1 | 2 |
[CH3:1][NH:2][C:3]([C:5]1[N:6]([CH3:21])[C:7]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[C:8]2[C:13]=1[CH:12]=[CH:11][C:10]([Cl:14])=[CH:9]2)=[O:4].[CH2:22]([N:24]([CH2:27][CH2:28]Cl)[CH2:25][CH3:26])[CH3:23].Cl.[CH:31]1([NH:37][S:38](=[O:41])(=[O:40])[OH:39])[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1>C(OCC)C.C(O)... | 1 |
[CH3:1][CH:2]1[CH2:7][CH2:6][C:5](=[O:8])[CH2:4][CH2:3]1.OO.[NH3:11].C[O-].[Na+]>CO>[CH3:1][CH:2]1[CH2:7][CH2:6][C:5](=[O:8])[CH2:4][CH2:3]1.[CH3:1][CH:2]1[CH2:7][CH2:6][NH:11][C:5](=[O:8])[CH2:4][CH2:3]1 | 1 |
BrCCCC(=O)OCC.C1(=CC=C(C=C1)C=1N=C2C(=NC1C1=CC=C(C=C1)C)NC(CC2)=O)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].OC(=O)CC(O)(CC(O)=O)C(O)=O>O=C1CCC=2C(=NC(=C(N2)C2=CC=C(C=C2)C)C2=CC=C(C=C2)C)N1CCCC(=O)OCC | 3 |
C[Zn]C.C(C)(C)(C)OC(=O)N1CC(CC1)C1=C2C=C(N(C2=C(C=C1)C(=O)OC)C(=O)OC(C)(C)C)I>C1CCCO1.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]>C(C)(C)(C)OC(=O)N1CC(CC1)C1=C2C=C(N(C2=C(C=C1)C(=O)OC)C(=O)OC(C)(C)C)C | 3 |
C(C)(=O)OCC=1N(C(C(=C(C1)OCC1=C(C=C(C=C1)F)F)Cl)=O)C1=CC(=CC=C1)C(=O)N>>ClC=1C(N(C(=CC1OCC1=C(C=C(C=C1)F)F)CO)C=1C=C(C(=O)N)C=CC1)=O | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([N:9]2[C:13](=[O:14])[CH2:12][C:11]([CH:15]([CH3:17])[CH3:16])=[N:10]2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.[OH:18][C:19]1[C:26]([OH:27])=[CH:25][CH:24]=[CH:23][C:20]=1[CH:21]=O.C([O-])(=O)C.[NH4+]>C(O)C>[OH:18][C:19]1[C:26]([OH:27])=[CH:25][CH:24]=[CH:23][C:20]=1[CH:21]=[C:12]1[C:13](=[O:14])[N:9]([C:... | 2 |
C(C)(C)(C)[Si](C)(C)Cl.ClC=1C=C(C=C(C1)Cl)O>N(C)(C)C=O.c1cnc[nH]1.[Cl-].[NH4+]>ClC1=CC(=CC(=C1)O[Si](C)(C)C(C)(C)C)Cl | 3 |
[NH2:1][C:2]1[CH:35]=[CH:34][C:5]([C:6]([N:8]([CH2:17][CH2:18][N:19]2[CH2:24][CH2:23][CH:22]([C:25](=[O:33])[C:26]3[CH:31]=[CH:30][C:29]([F:32])=[CH:28][CH:27]=3)[CH2:21][CH2:20]2)[C:9]2[CH:14]=[CH:13][C:12]([CH3:15])=[C:11]([CH3:16])[CH:10]=2)=[O:7])=[CH:4][CH:3]=1.[C:36](OC(=O)C)(=[O:38])[CH3:37]>>[C:36]([NH:1][C:2]1... | 1 |
I[CH2:2][CH2:3][CH2:4][O:5][CH3:6].[Br:7][C:8]1[CH:13]=[CH:12][NH:11][C:10](=[O:14])[CH:9]=1>C1C=CC=CC=1.C(=O)([O-])[O-].[Ag+2]>[Br:7][C:8]1[CH:13]=[CH:12][N:11]=[C:10]([O:14][CH2:2][CH2:3][CH2:4][O:5][CH3:6])[CH:9]=1 | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:9](CC3C=CC=CC=3)[C:10]([CH2:13][N:14]([CH2:27][C:28]([F:31])([F:30])[F:29])[C:15]3[CH:22]=[CH:21][C:18]([C:19]#[N:20])=[C:17]([C:23]([F:26])([F:25])[F:24])[CH:16]=3)=[N:11][N:12]=2)=[CH:4][CH:3]=1>CCOC(C)=O.[OH-].[OH-].[Pd+2]>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:9]=[C:10]([CH2:1... | 2 |
C(C)(C)C=1C=C(C=CC1)O>O.II.C(C)(=O)O.I(=O)(=O)[O-].[K+]>IC1=C(C=C(C=C1)C(C)C)O | 3 |
COC(OC)=O.COC=1C=C(OC2=C(C=CC=C2)CC(=O)OC)C=CC1>[Na]>COC=1C=C(OC2=C(C=CC=C2)C(C(=O)OC)C(=O)OC)C=CC1 | 3 |
BrC=1C(=CC2=C(N=C(S2)C(C(=O)NCC(=O)OCC)C#N)C1)F>O.C1CCCO1.O[Li].O>BrC=1C(=CC2=C(N=C(S2)C(C(=O)NCC(=O)O)C#N)C1)F | 3 |
FC(OC1=CC=CC=2C(N([C@H]3C=4N([C@@H](C21)C3)C3=C(N4)C=CC(=C3)B3OC(C(O3)(C)C)(C)C)C([2H])([2H])[2H])=O)F.BrC=1C(=NC(=CC1)P(=O)(C)C)Cl>O.[HH].O1CCOCC1.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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>ClC1=NC(=CC=C1C1=CC2=C(N=C3N2[C@H]2C4=C... | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:12](=[O:13])[C:11]3[CH:14]=[C:15]([CH:18]=[CH2:19])[CH:16]=[CH:17][C:10]=3[CH:9]=[CH:8][C:5]2=[N:6][CH:7]=1.BrN1C(=[O:26])CCC1=O.CC([O-])(C)C.[K+]>CS(C)=O.O>[Cl:1][C:2]1[CH:3]=[C:4]2[C:12](=[O:13])[C:11]3[CH:14]=[C:15]([CH:18]4[CH2:19][O:26]4)[CH:16]=[CH:17][C:10]=3[CH:9]=[CH:8][C:5]2=[N:6][... | 1 |
[O:1]=[C:2]1[NH:6][C:5](=[NH:7])[CH2:4][S:3]1.[NH:8]=[C:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11](=N)[NH:10]1.C(O)CO>CO>[NH:8]=[C:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11](=[C:4]2[S:3][C:2](=[O:1])[NH:6][C:5]2=[NH:7])[NH:10]1 | 1 |
[O:1]1[C:5]2([CH2:10][CH2:9][CH:8]([C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH2:7]C2)[O:4][CH2:3][CH2:2]1.O=C1CCC(C(OCC)=O)C1.O=C1CCC(C(OCC)=O)CC1>>[O:4]1[C:5]2([CH2:10][CH2:9][CH:8]([C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH2:7]2)[O:1][CH2:2][CH2:3]1 | 1 |
[Si:1]([O:8][CH2:9][CH:10]([OH:21])[C:11]1[CH:16]=[CH:15][C:14]([C:17]([CH3:20])([CH3:19])[CH3:18])=[CH:13][CH:12]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[O:22]1[CH:27]=[CH:26][CH2:25][CH2:24][CH2:23]1.C1(C)C(S(O)(=O)=O)=CC=CC=1>ClCCl>[Si:1]([O:8][CH2:9][CH:10]([O:21][CH:23]1[CH2:24][CH2:25][CH2:26][CH2:27]... | 1 |
Cl[CH2:2][CH2:3][NH:4][C:5]([NH:10][CH3:11])=[CH:6][N+:7]([O-:9])=[O:8].C(O)(=O)C(O)=O.[CH3:18][N:19]([CH2:21][C:22]1[O:26][C:25]([CH2:27][SH:28])=[CH:24][CH:23]=1)[CH3:20].C(=O)([O-])[O-].[K+].[K+]>O.O1CCCC1>[CH3:20][N:19]([CH2:21][C:22]1[O:26][C:25]([CH2:27][S:28][CH2:2][CH2:3][NH:4][C:5]([NH:10][CH3:11])=[CH:6][N+:7... | 1 |
COC=1C=C(C=CC1OC)C(C#N)O>>COC=1C=C(C=CC1OC)C(C(=O)OC)O | 5 |
[Na].[CH3:2][O:3][C:4](=[S:9])[C:5]([CH3:8])=[CH:6]O.[Cl:10][C:11]1[CH:12]=[C:13]([CH:15]=[CH:16][C:17]=1[O:18][CH3:19])[NH2:14]>CO.O.Cl>[Cl:10][C:11]1[CH:12]=[C:13]([CH:15]=[CH:16][C:17]=1[O:18][CH3:19])[NH:14][CH:6]=[C:5]([CH3:8])[C:4]([O:3][CH3:2])=[S:9] | 1 |
C(C=C)[Mg]Cl.BrC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC>>C(C=C)C(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC | 3 |
[F:1][C:2]([F:19])([F:18])[C:3]1[CH:4]=[C:5]([C:9]2[CH:17]=[CH:16][CH:15]=[C:14]3[C:10]=2[CH:11]=[CH:12][NH:13]3)[CH:6]=[CH:7][CH:8]=1.[Br-].[Br-].[Br-].[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1.C(O)(=[O:43])C>CC(O)(C)C.C(O)C.C(O)(=O)C.[Zn]>[F:19][C:2]([F:1])([F:18])[C:3]1[CH:4]=[C:5]([C:9]2[CH:17]=[CH:16][CH:15]... | 1 |
[O:1]1[CH:7]2[CH:2]1[C:3]([CH3:17])([CH3:16])[O:4][C:5]1[CH:11]=[CH:10][C:9]([S:12]([CH3:15])(=[O:14])=[O:13])=[CH:8][C:6]=12.[Na].[S:19]1(=[O:25])(=[O:24])[CH2:23][CH2:22][CH2:21][NH:20]1.O>CS(C)=O>[OH:1][C@H:2]1[C@H:7]([N:20]2[CH2:21][CH2:22][CH2:23][S:19]2(=[O:25])=[O:24])[C:6]2[CH:8]=[C:9]([S:12]([CH3:15])(=[O:14])... | 1 |
C1C=C(Cl)C=C(C(OO)=[O:9])C=1.[CH2:12]([N:16]([C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1)[S:17]([C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=1[N+:26]([O-:28])=[O:27])(=[O:19])=[O:18])[CH2:13][CH:14]=[CH2:15]>C(Cl)(Cl)Cl.O.C([O-])(O)=O.[Na+]>[N+:26]([C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=1[S:17]([N:16]([CH2:12][C... | 1 |
Cl[CH2:2][C:3]([NH:5][C:6]1[CH:11]=[C:10]([C:12]2[NH:20][C:19]3[C:14](=[N:15][CH:16]=[C:17]([Cl:21])[CH:18]=3)[C:13]=2[C:22]2[CH:27]=[CH:26][C:25]([F:28])=[CH:24][N:23]=2)[CH:9]=[CH:8][N:7]=1)=[O:4].[O:29]1[CH2:34][CH2:33][N:32]([CH2:35][CH2:36][NH2:37])[CH2:31][CH2:30]1.C(O)(C(F)(F)F)=O>O.C(#N)C>[Cl:21][C:17]1[CH:18]=... | 2 |
C(C)C1=C(C=NC(=C1)C)C(=O)OC>O.CO[H].Cl.O[Li].O>C(C)C1=C(C=NC(=C1)C)C(=O)O | 3 |
ClC=1N=C(C2=C(N1)SC=N2)Cl.COC=1C=C(C=C(C1)N1[C@H](CCC1)C)N>CS(=O)C.C(C)(C)N(C(C)C)CC>ClC=1N=C(C2=C(N1)SC=N2)NC2=CC(=CC(=C2)N2[C@H](CCC2)C)OC | 3 |
C(O)=O.[NH2:4][CH2:5][CH2:6][C:7]1[CH:30]=[CH:29][C:10]([NH:11][CH:12]2[CH2:17][CH2:16][N:15]([C:18]([NH:20][CH2:21][CH2:22][CH2:23][C:24]3[S:25][CH:26]=[CH:27][CH:28]=3)=[O:19])[CH2:14][CH2:13]2)=[CH:9][CH:8]=1.C([Si]([O:48][C:49]1[CH:54]=[CH:53][C:52]([O:55][CH2:56][CH:57]2[CH2:59][O:58]2)=[CH:51][CH:50]=1)(C1C=CC=CC... | 1 |
FC(OC1=CC=C(C=C1)S(=O)(=O)Cl)(F)F.N[C@@H]1COC[C@@H]([C@H]1O)N1C2=CC=C(C=C2C=2C=C(C=CC12)F)F>N(C)(C)C=O.ClCCl.CCN(CC)CC>FC=1C=CC=2N(C3=CC=C(C=C3C2C1)F)[C@@H]1[C@H]([C@@H](COC1)NS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F)O | 3 |
FC=1C=C(N)C=C(C1F)F.FC1=C(C=C(C(=O)O)C=C1)SC1CC(CC1)C(=O)OC>>FC1=C(C=C(C=C1)C(NC1=CC(=C(C(=C1)F)F)F)=O)SC1CC(CC1)C(=O)OC | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9][NH:10][C:11](=[O:18])[CH2:12][C:13](OCC)=[O:14])=[CH:5][CH:4]=1.CC[O-].[Na+]>CCO>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[C:13](=[O:14])[CH2:12][C:11](=[O:18])[NH:10]2)=[CH:5][CH:4]=1 | 2 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[S:13][C:12]3[CH:14]=[C:15]([C:18]([OH:20])=[O:19])[CH:16]=[CH:17][C:11]=3[CH:10]=[CH:9][C:8]=2[CH:21]=1)([O-:3])=[O:2].[OH:22]O>C(O)(=O)C>[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[S:13](=[O:22])[C:12]3[CH:14]=[C:15]([C:18]([OH:20])=[O:19])[CH:16]=[CH:17][C:11]=3[CH:10]=[CH:9][C:8]=2[CH:21]=1)([O... | 1 |
COC1=CC=2C3=C(N(C2C=C1OCCCN1CCCC1)S(=O)(=O)C1=CC=C(C)C=C1)C=CN=C3C3=CN=CN3C3OCCCC3>O.Cl>N1C=NC=C1C1=NC=CC=2N(C=3C=C(C(=CC3C21)OC)OCCCN2CCCC2)S(=O)(=O)C2=CC=C(C)C=C2 | 3 |
[CH3:1][C:2]1[C:7]([CH3:8])=[CH:6][C:5](B2OC(C)(C)C(C)(C)O2)=[CH:4][N:3]=1.Cl[C:19]1[N:20]=[C:21]([N:39]2[CH2:44][CH2:43][O:42][CH2:41][CH2:40]2)[C:22]2[CH:27]=[C:26]([CH2:28][N:29]3[CH2:34][CH2:33][N:32]([S:35]([CH3:38])(=[O:37])=[O:36])[CH2:31][CH2:30]3)[S:25][C:23]=2[N:24]=1>>[CH3:8][C:7]1[CH:6]=[C:5]([C:19]2[N:20]=... | 1 |
BrC1=C(C=C(C=C1)N1C(O[C@H](C1)CO)=O)F.OC1=NOC=C1>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>BrC1=C(C=C(C=C1)N1C(O[C@H](C1)COC1=NOC=C1)=O)F.BrC1=C(C=C(C=C1)N1C(O[C@H](C1)CN1OC=CC1=O)=O)F | 3 |
C1COCC1.[Br:6][C:7]1[CH:8]=[C:9]([C:13]([C:15]2[CH:19]=[C:18]([CH:20]3[O:24][CH2:23][CH2:22][O:21]3)[S:17][CH:16]=2)=O)[CH:10]=[CH:11][CH:12]=1.[CH3:25][C:26]([S@:29]([NH2:31])=[O:30])([CH3:28])[CH3:27]>[Cl-].[Na+].O>[Br:6][C:7]1[CH:8]=[C:9](/[C:13](/[C:15]2[CH:19]=[C:18]([CH:20]3[O:24][CH2:23][CH2:22][O:21]3)[S:17][CH... | 2 |
Cl.ClCC1=NC2=CC=CC=C2C=C1.N1=CC=C(C=C1)C#CC1=CC=C(C=C1)O>>N1=CC=C(C=C1)C#CC1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1 | 5 |
C(CC(=O)C)(=O)OCC.N=1ON=C2C1C=CC=C2C=O>CCO[H].N>C(C)OC(=O)C1=C(NC(=C(C1C1=CC=CC2=NON=C21)C(=O)OCC)C)C | 3 |
BrC=1C=NC=C(C1)C#N.B(O)(O)C1=CC=C(C=C1)C(C(=O)O)(C)C>>C(#N)C=1C=C(C=NC1)C1=CC=C(C=C1)C(C(=O)O)(C)C | 5 |
[OH:1][C@@H:2]1[C@H:6]([OH:7])[C@@H:5]([CH2:8][OH:9])[O:4][C@H:3]1[N:10]1[CH:15]=[CH:14][N:13]=[C:12]([C:16]([O:18][CH3:19])=[O:17])[C:11]1=[O:20].C(OC)(OC)OC.O.[C:29]1(C)[CH:34]=CC(S(O)(=O)=O)=C[CH:30]=1>CC(C)=O>[OH:9][CH2:8][C@@H:5]1[C@H:6]2[O:7][C:29]([CH3:34])([CH3:30])[O:1][C@H:2]2[C@H:3]([N:10]2[CH:15]=[CH:14][N:... | 1 |
Br[C:2]1C=CC(Cl)=C(C(C2C=CC(OCC)=CC=2)O)C=1.[H-].[Na+].CI.Cl.[Br:25][C:26]1[CH:27]=[CH:28][C:29]([Cl:44])=[C:30]([CH:32]([C:35]2[CH:40]=[CH:39][C:38]([O:41][CH2:42][CH3:43])=[CH:37][CH:36]=2)[O:33][CH3:34])[CH:31]=1>C1COCC1>[Br:25][C:26]1[CH:27]=[CH:28][C:29]([Cl:44])=[C:30]([C:32]([C:35]2[CH:40]=[CH:39][C:38]([O:41][C... | 1 |
O1[C@H]2C[C@@H](CC[C@H]21)C(=O)OCC2=CC=CC=C2>>N(=[N+]=[N-])[C@@H]1[C@H](C[C@@H](CC1)C(=O)OCC1=CC=CC=C1)O | 5 |
C1(=CC=CC=C1)C#C.BrC1=CC=C(C=O)C=C1>>C1(=CC=CC=C1)C#CC1=CC=C(C=O)C=C1 | 5 |
ClC(=O)OC1=CC=C(C=C1)[N+](=O)[O-].C(C(=O)O)(=O)O.NCC1CC12CCN(CC2)C(=O)OC(C)(C)C>ClCCl.CCN(CC)CC>[N+](=O)([O-])C1=CC=C(OC(=O)NCC2CC23CCN(CC3)C(=O)OC(C)(C)C)C=C1 | 3 |
C1COCCN1.NC=1C2=C(N=C(N1)C1=CC(=CC=C1)C#N)SC(=C2)CCOS(=O)(=O)C>C1CCCO1>NC=1C2=C(N=C(N1)C=1C=C(C#N)C=CC1)SC(=C2)CCN2CCOCC2 | 3 |
C(C1=CC=CC=C1)OC(=O)Cl.C(C1=CC=CC=C1)N1C(NCC1=O)(C)C>C1(=CC=NC=C1)N(C)C.ClCCl>C(C1=CC=CC=C1)N1C(N(CC1=O)C(=O)OCC1=CC=CC=C1)(C)C | 3 |
BrC=1C=CC=2N(C(C(=CN2)NCCN2CCOCC2)=O)C1.ClC1=C(C=CC(=C1)F)S(=O)(=O)NC=1C(=NC=C(C1)B1OC(C(O1)(C)C)(C)C)OC>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>ClC1=C(C=CC(=C1)F)S(=O)(=O)NC=1C(=NC=C(C1)C=1C=CC=2N(C(C(=CN2)NCCN2CCOCC2)=O)C1)OC | 3 |
N(N)C(=O)OC(C)(C)C.CC1=CC(CC1)=O>CO[H]>CC1=CC(CC1)=NNC(OC(C)(C)C)=O | 3 |
[H-].[Na+].[NH2:3][C:4]1[N:9]=[CH:8][C:7]([C:10]#[N:11])=[CH:6][CH:5]=1.Cl[C:13]1[C:18]2=[CH:19][N:20]([C:22]3[C:27]([Cl:28])=[CH:26][CH:25]=[CH:24][C:23]=3[Cl:29])[N:21]=[C:17]2[CH:16]=[CH:15][N:14]=1>CN(C=O)C>[Cl:29][C:23]1[CH:24]=[CH:25][CH:26]=[C:27]([Cl:28])[C:22]=1[N:20]1[CH:19]=[C:18]2[C:13]([NH:3][C:4]3[CH:5]=[... | 1 |
FC1=C(C=C(C=C1)NC(C(C)(C)C)=O)C(C=1C=C2N=CC=NC2=CC1)O>ClCCl.[O-2].[Mn+2]>FC1=C(C=C(C=C1)NC(C(C)(C)C)=O)C(=O)C=1C=C2N=CC=NC2=CC1 | 3 |
[Br:1][C:2]1[C:3](Cl)=[N:4][C:5]([Cl:8])=[N:6][CH:7]=1.[NH2:10][C:11]1[CH:12]=[C:13]([CH2:17][CH2:18][C:19]2[CH:20]=[C:21]([NH:25][C:26](=[O:32])[O:27][C:28]([CH3:31])([CH3:30])[CH3:29])[CH:22]=[CH:23][CH:24]=2)[CH:14]=[CH:15][CH:16]=1>>[Br:1][C:2]1[C:3]([NH:10][C:11]2[CH:12]=[C:13]([CH2:17][CH2:18][C:19]3[CH:20]=[C:21... | 1 |
[CH:1]([N:4]1[C:9]([CH3:10])=[CH:8][C:7](=[O:11])[C:6]([C:12]([OH:14])=[O:13])=[CH:5]1)([CH3:3])[CH3:2].[Br:15]Br.ClCCl>C(O)(=O)C.O>[Br:15][C:8]1[C:7](=[O:11])[C:6]([C:12]([OH:14])=[O:13])=[CH:5][N:4]([CH:1]([CH3:3])[CH3:2])[C:9]=1[CH3:10] | 1 |
Cl[CH2:2][C:3](=O)[CH3:4].Cl.[N:7]1([CH2:12][CH:13]([N:15]2[C:28]3[CH:27]=[C:26]([C:29]([NH2:31])=[NH:30])[CH:25]=[CH:24][C:23]=3[S:22][C:21]3[C:16]2=[CH:17][CH:18]=[CH:19][CH:20]=3)[CH3:14])[CH2:11][CH2:10][CH2:9][CH2:8]1>C(O)C.ClCCCl>[CH3:4][C:3]1[N:30]=[C:29]([C:26]2[CH:25]=[CH:24][C:23]3[S:22][C:21]4[C:16](=[CH:17]... | 1 |
C(#C)C=1C(=CC=C2C=CC=C(C12)C1=NC=C2C(=CC(=NC2=C1F)C)N1[C@@H]2CCN([C@@H]2[C@@H]1C)C(=O)OC(C)(C)C)F>CC#N.Cl>C(#C)C=1C(=CC=C2C=CC=C(C12)C1=NC=C2C(=CC(=NC2=C1F)C)N1[C@@H]2CCN[C@@H]2[C@@H]1C)F | 3 |
NC=1C(=NC=CC1)C(=O)NC1=NC=C(C=C1)Cl.C(C)(C)(C)OC(=O)N[C@H]1CC[C@H](CC1)OC1=C(C(=S)O)C=CC(=C1)C>>C(C)(C)(C)OC(=O)N[C@H]1CC[C@H](CC1)OC1=C(C(=S)NC=2C(=NC=CC2)C(=O)NC2=NC=C(C=C2)Cl)C=CC(=C1)C | 5 |
IC1CN(C1)C(=O)OC(C)(C)C.OC=1C=C(C(=O)N2CCN(CC2)C(=O)OCC2=CC=CC=C2)C=CC1>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CC(C1)OC=1C=C(C(=O)N2CCN(CC2)C(=O)OCC2=CC=CC=C2)C=CC1 | 3 |
BrC1=NC(=CC=C1)Br.C(C1=CC=CC=C1)N1CCC(CC1)(C#N)NC1=CC=CC=C1>>C(C1=CC=CC=C1)N1CCC(CC1)(C1=NC(=CC=C1)Br)NC1=CC=CC=C1 | 5 |
[NH:1]([C:3]1[CH:8]=[N:7][C:6]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)=[CH:5][N:4]=1)[NH2:2].[C:15](OCC)(OCC)(OCC)[CH3:16]>>[C:9]1([C:6]2[N:7]=[CH:8][C:3]3[N:4]([C:15]([CH3:16])=[N:2][N:1]=3)[CH:5]=2)[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1 | 1 |
[N+](=O)([O-])C.COC(Cl)Cl.C(C=C)N1C(=CC=C1)C#N>>C(C=C)N1C(=CC(=C1)C=O)C#N | 5 |
CON(C(=O)[C@H]1[C@@H](C1)C=1SC=CC1)C>CCO[H].C(C)(=O)OCC.[OH-].[K+]>S1C(=CC=C1)[C@H]1[C@@H](C1)C(=O)O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9]([OH:11])=[O:10].[C:12]1([C@@H:18](O)[CH3:19])[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.CCN=C=NCCCN(C)C>CN(C1C=CN=CC=1)C.C(Cl)Cl>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9]([O:11][C@H:18]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[CH3:19])=[O:10] | 1 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[CH2:11][O:12][C:13]1[CH:20]=[CH:19][C:16]([CH2:17]O)=[CH:15][CH:14]=1.[Cl:21]C1C=C2C(C=CC(COC3C=CC(CO)=CC=3)=N2)=CC=1>>[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[CH2:11][O:12][C:13]1[CH:20]=[CH:19][C:16]([CH2:17][Cl:21])=[CH:... | 1 |
C(C)(C)(C)[Si](C)(C)Cl.COC=1C=C(CO)C=CC1[N+](=O)[O-]>c1cnc[nH]1.ClCCl>C(C)(C)(C)[Si](C)(C)OCC1=CC(=C(C=C1)[N+](=O)[O-])OC | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:20]=[CH:21][CH:22]=1)[C:5]([CH2:18][CH3:19])([OH:17])[C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][CH2:14][CH2:15]Br)=[CH:8][CH:7]=1.[CH2:23]([NH:26][CH2:27][CH2:28]C)[CH2:24]C>>[Cl:1][C:2]1[CH:3]=[C:4]([CH:20]=[CH:21][CH:22]=1)[C:5]([CH2:18][CH3:19])([OH:17])[C:6]1[CH:11]=[CH:10][C:9]([O:12][C... | 1 |
CS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)OCC1CCN(CC1)C#N>CCO[H].Cl.NO>N1(CCCCC1)C(N)=N | 3 |
C(C)(C)(C)[Si](C)(C)Cl.ClC1=C(C=C(C=O)C=C1)O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>[Si](C)(C)(C(C)(C)C)OC=1C=C(C=O)C=CC1Cl | 3 |
[Cl:1][C:2]1[N:7]=[N:6][C:5]([NH:8][CH2:9][C:10]([C:13]2[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=2)([CH3:12])[CH3:11])=[C:4]([C:20]([NH2:22])=O)[CH:3]=1>O=P(Cl)(Cl)Cl>[Cl:1][C:2]1[N:7]=[N:6][C:5]([NH:8][CH2:9][C:10]([C:13]2[CH:14]=[CH:15][C:16]([F:19])=[CH:17][CH:18]=2)([CH3:12])[CH3:11])=[C:4]([C:20]#[N:22])[CH:3]... | 1 |
[CH3:1][S:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]([CH2:19][C@H:20]2[CH2:24][CH2:23][CH2:22][O:21]2)[C:10]([NH:12][C:13]2[CH:18]=[N:17][CH:16]=[CH:15][N:14]=2)=[O:11])=[CH:5][C:4]=1[C:25]([F:28])([F:27])[F:26].C(O)=[O:30].OO.[Mn]([O-])(=O)(=O)=O.[K+].[OH2:40]>CO>[CH3:1][S:2]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]([CH2:19][C@H:20]2[C... | 1 |
Cl[C:2]1[N:7]=[CH:6][C:5]([C:8]([OH:10])=[O:9])=[CH:4][CH:3]=1.[CH3:11][OH:12]>C[O-].[Na+]>[CH3:11][O:12][C:2]1[N:7]=[CH:6][C:5]([C:8]([OH:10])=[O:9])=[CH:4][CH:3]=1 | 1 |
COC(CC1=CC(=CC=C1)CBr)=O.NC1=C2NC(N(C2=NC(=N1)OCCCC)CCCNCCCO)=O>>NC1=C2NC(N(C2=NC(=N1)OCCCC)CCCN(CCCO)CC=1C=C(C=CC1)CC(=O)OC)=O | 5 |
CC(C1=CC(=CC=C1)C(=C)C)(C)N=C=O.OCC1(COC1)CC>>C(C)C1OCC1.C(N)(O)=O.C=CC1=CC=CC=C1 | 3 |
[C:1]([O:4]C(=O)C)(=O)[CH3:2].[F:8][C:9]1[CH:10]=[C:11]([CH:13]=[CH:14][C:15]=1[O:16][CH3:17])[NH2:12].[N+:18]([O-])([OH:20])=[O:19]>O>[F:8][C:9]1[C:15]([O:16][CH3:17])=[CH:14][C:13]([N+:18]([O-:20])=[O:19])=[C:11]([NH:12][C:1](=[O:4])[CH3:2])[CH:10]=1 | 1 |
N1=C(C=CC=C1)CCC(=O)O.[N+](=O)([O-])C1=C(C=CC2=CC=CC=C12)NC1=CC(=CC=C1)N>>[N+](=O)([O-])C1=C(C=CC2=CC=CC=C12)NC=1C=C(C=CC1)NC(CCC1=NC=CC=C1)=O | 5 |
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