smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C([O:4][C@H:5]1[CH2:26][CH2:25][C@@:24]2([CH3:27])[C@@H:7]([CH2:8][CH2:9][C@:10]3([CH3:36])[C:23]2=[CH:22][C:21](=[O:28])[C@H:20]2[C@@:11]3([CH3:35])[CH2:12][CH2:13][C@:14]3([CH3:34])[C@H:19]2[CH2:18][C@@:17]([CH3:33])([C:29]([O:31][CH3:32])=[O:30])[CH2:16][CH2:15]3)[C:6]1([CH3:38])[CH3:37])(=O)C.ClCCl.O1CCCC1.O.[OH-].... | 2 |
C(C)OC(C1=CC=C(C=C1)\C=C\C1(CC=2C(CCC(C2C1)(C)C)(C)C)CCCCC)=O>O.C1CCCO1.CCO[H].[OH-].[K+]>CC1(C=2CC(CC2C(CC1)(C)C)(CCCCC)C=CC1=CC=C(C(=O)O)C=C1)C | 3 |
C(C)(C)(C)OC(CCNCC(N1CCC2=CC(=CC=C12)OCC1=CC(=C(C=C1)C1=CC=CC=C1)OC(F)(F)F)=O)=O>Cl>Cl.O=C(CNCCC(=O)O)N1CCC2=CC(=CC=C12)OCC1=CC(=C(C=C1)C1=CC=CC=C1)OC(F)(F)F | 3 |
[N+](=O)([O-])C=1C(=NC=C(C1)C1=CC=CC=C1)C#N>>NC=1C(=NC=C(C1)C1=CC=CC=C1)C(=O)O | 5 |
[OH:1][CH2:2][CH2:3][N:4]([CH3:12])[C:5](=[O:11])[O:6][C:7]([CH3:10])([CH3:9])[CH3:8].[Br:13][C:14]1[CH:19]=[CH:18][C:17](O)=[CH:16][CH:15]=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1>[Br:13][C:14]1[CH:19]=[CH:18][C:17]([O:1][CH2:2][CH2:3][N:4]([CH3:12])[C:5](=[O:11])[O:6][C:7]([CH3:8])... | 1 |
[Li+].[BH4-].[CH3:3][S:4]([N:7]1[CH2:16][CH2:15][C:14]2[C:9](=[CH:10][CH:11]=[C:12]([O:17][CH2:18][CH2:19][CH2:20][CH:21]3[CH2:26][CH2:25][N:24]([C:27]4[N:32]=[CH:31][C:30]([C:33](OC)=[O:34])=[CH:29][N:28]=4)[CH2:23][CH2:22]3)[CH:13]=2)[CH2:8]1)(=[O:6])=[O:5]>C1COCC1>[CH3:3][S:4]([N:7]1[CH2:16][CH2:15][C:14]2[C:9](=[CH... | 2 |
[OH:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]=1/[CH:12]=[CH:13]/[NH:14][CH:15]=[O:16].[C:17](OC(=O)C)(=[O:19])[CH3:18]>N1C=CC=CC=1>[CH:15]([NH:14]/[CH:13]=[CH:12]/[C:3]1[C:4]2[C:9](=[CH:8][CH:7]=[CH:6][CH:5]=2)[CH:10]=[CH:11][C:2]=1[O:1][C:17](=[O:19])[CH3:18])=[O:16] | 1 |
CN1CCC(CC1)C=1OC2=C(C1)C=CC=C2OC>[OH-].[Na+].Br>CN1CCC(CC1)C=1OC2=C(C1)C=CC=C2O | 3 |
[CH:1]1[C:15](=[O:16])[N:14]=[C:13]2[N:3]([C@@H:4]3[O:8][C@H:7]([CH2:9][OH:10])[C@@H:6]([OH:11])[C@@H:5]3[O:12]2)[CH:2]=1.[CH3:17][C:18]1[C:31]2[C:32]3=[C:33]4[C:24](=[CH:25][CH:26]=[C:27]([CH2:34][OH:35])[C:28]4=[CH:29][CH:30]=2)[CH:23]=[CH:22][C:21]3=[CH:20][CH:19]=1.C([O-])(O)=O.[Na+].C1COCC1>CS(C)=O>[CH3:17][C:18]1... | 2 |
CC1(OB(OC1(C)C)C1=CN=CS1)C.BrC=1N=C2CCCNC2=CC1>O.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+]>S1C=NC=C1C=1N=C2CCCNC2=CC1 | 3 |
C(O)(=O)C.[NH2:5][C:6]1[CH:15]=[CH:14][CH:13]=[CH:12][C:7]=1[C:8]([O:10][CH3:11])=[O:9].[Cl:16][O-].[Ca+2].Cl[O-]>ClCCl>[NH2:5][C:6]1[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][C:7]=1[C:8]([O:10][CH3:11])=[O:9] | 1 |
ClC1=C(C(=CC(=C1)OC)Cl)CO>>ClC1=C(C=O)C(=CC(=C1)OC)Cl | 5 |
C1(=CC=CC=C1)[C@@H](C)N[C@@H](CC=1C=C(C=CC1)CC(=O)OC)C>CCO[H].O.O.[Pd].C(=O)[O-].[NH4+]>N[C@@H](CC=1C=C(C=CC1)CC(=O)OC)C | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]3[N:14]=[CH:15][C:16]([C:17]([C:19]4[S:20][CH:21]=[CH:22][CH:23]=4)=[O:18])=[C:12]3[N:11]=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1.[CH3:24]/[C:25](/[CH:33]=O)=[CH:26]\[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1>>[CH3:24]/[C:25](=[CH:26]\[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=... | 2 |
[NH:1]1[CH:5]=[C:4]([B:6]2[O:14][C:11]([CH3:13])([CH3:12])[C:8]([CH3:10])([CH3:9])[O:7]2)[CH:3]=[N:2]1.Br[CH2:16][CH:17]1[CH2:22][CH2:21][CH2:20][CH2:19][O:18]1>>[O:18]1[CH2:19][CH2:20][CH2:21][CH2:22][CH:17]1[CH2:16][N:2]1[CH:3]=[C:4]([B:6]2[O:7][C:8]([CH3:9])([CH3:10])[C:11]([CH3:13])([CH3:12])[O:14]2)[CH:5]=[N:1]1 | 1 |
C([Li])CCC.[CH3:6][CH2:7][CH2:8][CH2:9][CH2:10][CH3:11].C(NC(C)C)(C)C.[C:19]1([CH2:25][C:26]([O:28][CH3:29])=[O:27])C=CC=CC=1.CN(P(N(C)C)(N(C)C)=O)C.CI>C1COCC1.[Cl-].[NH4+].O>[C:8]1([CH:25]([CH3:19])[C:26]([O:28][CH3:29])=[O:27])[CH:7]=[CH:6][CH:11]=[CH:10][CH:9]=1 | 1 |
C[Si](C)(C)C#C.COC(C1=CC=C(C=C1)Br)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC>C[Si](C)(C)C#CC1=CC=C(C(=O)OC)C=C1 | 3 |
Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]2[CH:13]=[C:12]([O:14][CH2:15][CH3:16])[NH:11][N:10]=2)[C:5]([N+:17]([O-:19])=[O:18])=[CH:4][CH:3]=1.Cl.[F:21][C:22]1[CH:23]=[N:24][C:25]([C@@H:28]([NH2:30])[CH3:29])=[N:26][CH:27]=1.C(N(C(C)C)CC)(C)C>CCCCO.C(OCC)(=O)C>[CH2:15]([O:14][C:12]1[NH:11][N:10]=[C:9]([NH:8][C:6]2[C:5]([N+:17]([O... | 1 |
S[C@@H]1CN(CC1)C(=O)OC(C)(C)C.BrC1=CC(=C2C=NN(C2=C1)C1OCCCC1)F>O.CS(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>OC1=CC=C(C=C1)C1=CC(=C2C=NN(C2=C1)C1OCCCC1)S[C@@H]1CN(CC1)C(=O)OC(C)(C)C | 3 |
BrC=1C=NN(C1CN1C(CC(C1)C1=C(C(=CC(=C1)F)F)F)=O)C>CO[H].[HH].[Pd]>CN1N=CC=C1CN1C(CC(C1)C1=C(C(=CC(=C1)F)F)F)=O | 3 |
OCC1CN(CCC1C)C(=O)OC(C)(C)C>ClCCl.C(C)(=O)OCC.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+]>C(=O)C1CN(CCC1C)C(=O)OC(C)(C)C | 3 |
CN(N)C(=O)OC(C)(C)C.FC1=C(C(=O)C(C(=O)OCC)=COCC)C=C(C=C1F)I>C(C)(C)(C)O>FC1=C(C(=O)C(=CNN(C(=O)OC(C)(C)C)C)C(=O)OCC)C=C(C=C1F)I | 3 |
FC=1C=C(CBr)C=CC1.C[Si](C=1C=C2C=C(NC2=CC1)C(=O)OCC)(C)C>CC#N.C([O-])([O-])=O.[K+].[K+].[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC>C[Si](C=1C=C2C=C(N(C2=CC1)CC1=CC(=CC=C1)F)C(=O)OCC)(C)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.BrC1=C(C2=C(N(C=C2C(C)C)C(=O)[O-])S1)C>>C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=C(C2=C(N(C=C2C(C)C)C(=O)OC(C)(C)C)S1)C | 5 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6](=[O:9])[N:5]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[C:4]=1[S-:16])#[N:2].[Na+].Br[CH2:19][C:20]([O:22][CH2:23][CH3:24])=[O:21].O>CCO>[CH2:23]([O:22][C:20]([C:19]1[S:16][C:4]2[N:5]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)[C:6](=[O:9])[CH:7]=[CH:8][C:3]=2[C:1]=1[NH2:2])=[O:2... | 1 |
[CH2:1]1[C@H:5]([N:6]2[C:12](=[O:13])[NH:11][C:9](=[O:10])[C:8]([Cl:14])=[CH:7]2)[O:4][C@H:3]([CH2:15][OH:16])[C@H:2]1[OH:17].[C:18]1([C:26]([O-:28])=[O:27])[NH:25][C:23](=[O:24])[NH:22][C:20](=[O:21])[N:19]=1.[K+:29]>>[CH2:1]1[C@H:5]([N:6]2[C:12](=[O:13])[NH:11][C:9](=[O:10])[C:8]([Cl:14])=[CH:7]2)[O:4][C@H:3]([CH2:15... | 1 |
[CH3:1][C:2]1[C:6]2[C:7](=[O:19])[N:8]([CH2:11][CH2:12][N:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)[CH2:9][CH2:10][C:5]=2[NH:4][C:3]=1[CH:20]=O.[CH3:22][O:23][C:24]1[CH:25]=[C:26]2[C:30](=[CH:31][CH:32]=1)[NH:29][C:28](=[O:33])[CH2:27]2>>[CH3:22][O:23][C:24]1[CH:25]=[C:26]2[C:30](=[CH:31][CH:32]=1)[NH:29][C:28](=[O:... | 1 |
BrC1=C(C=C(C=2NC3=CC(=CC=C3C12)C(=O)OCC)C(=O)O)C>C1CCCO1.ClCCl.N.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>BrC1=C2C=3C=CC(=CC3NC2=C(C=C1C)C(N)=O)C(=O)OCC | 3 |
C([Li])CCC.[C:6]([N:13]1[CH2:18][CH2:17][CH:16]([S:19]([C:22]2[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=2)(=[O:21])=[O:20])[CH2:15][CH2:14]1)([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7].[F:29]N(S(C1C=CC=CC=1)(=O)=O)S(C1C=CC=CC=1)(=O)=O>C1COCC1>[C:6]([N:13]1[CH2:14][CH2:15][C:16]([F:29])([S:19]([C:22]2[CH:27]=[CH:2... | 2 |
F[C:2]1[C:7](F)=[CH:6][C:5]([C:9]2[CH:14]=[CH:13][N:12]=[CH:11][C:10]=2[N:15]([CH2:32][CH2:33][S:34]([CH3:37])(=[O:36])=[O:35])C(=O)C2C=C(C(F)(F)F)N=C(C(F)(F)F)C=2)=[C:4](OC)[CH:3]=1.[F:40]C1C=CC=CC=1B(O)O>C(Cl)Cl.CO>[F:40][C:4]1[CH:3]=[CH:2][CH:7]=[CH:6][C:5]=1[C:9]1[CH:14]=[CH:13][N:12]=[CH:11][C:10]=1[NH:15][CH2:32]... | 1 |
ClC=1C=C(OC2CCC(CC2)NC(=O)C=2N=NC(=CC2)N2CCC(CC2)O)C=CC1C#N>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>ClC=1C=C(OC2CCC(CC2)NC(=O)C=2N=NC(=CC2)N2CCC(CC2)=O)C=CC1C#N | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][CH:10]=1)[C:5](Cl)=[O:6].[C:11]([NH2:20])([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([CH3:13])[CH3:12].C(N(CC)CC)C.O>ClCCl.CN(C1C=CN=CC=1)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][CH:10]=1)[C:5]([NH:20][C:11]([CH3:13])([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)[CH3:12])=[... | 1 |
CI.CC=1OC2=C(N1)C=CC(=C2)C=C2C(NC(S2)=S)=O>CCO[H].C(C)(C)N(C(C)C)CC>CC=1OC2=C(N1)C=CC(=C2)C=C2C(N=C(S2)SC)=O | 3 |
C1(=CC=C(C=C1)C(=O)Cl)C.COC=1C=C2C=C(NC2=CC1)C>ClCCl.[Cl-].[Zn+2].[Cl-]>COC=1C=C2C(=C(NC2=CC1)C)C(=O)C1=CC=C(C=C1)C | 3 |
C1(CC1)N1N=C(C2=C1N=C(C=C2C(=O)OCC)C2CC2)C>CCO[H].[OH-].[Na+]>C1(CC1)N1N=C(C2=C1N=C(C=C2C(=O)O)C2CC2)C | 3 |
CN(CCCN1C2=C(SC3=C1N=CC=C3)C=C(C=C2)C=2N(C3=CC=CC=C3C2)C(=O)OC(C)(C)C)C>ClCCl.C(O)([O-])=O.[Na+].O1CCOCC1.Cl>N1C(=CC2=CC=CC=C12)C=1C=CC2=C(SC3=C(N2CCCN(C)C)N=CC=C3)C1 | 3 |
O=C1NC=2CCCCC2C=C1C(=O)O>P(=O)(Cl)(Cl)Cl>ClC1=NC=2CCCCC2C=C1C(=O)Cl | 3 |
BrC1=CC=C(C=C1)S(=O)(=O)Cl.C(C)(C)(C)OC([C@H](N)C(C)C)=O>>C(C)(C)(C)OC(C(C(C)C)NS(=O)(=O)C1=CC=C(C=C1)Br)=O | 5 |
C(C)(C)(C)OC(CCN(S(=O)(=O)C=1C=C(C(=O)NC=2SC3=C(C2C(=O)NC2=CC=C(C=C2)CCC2=CC=C(C(=O)OC)C=C2)CCCC3)C=CC1)C)=O>>C(=O)(O)CCN(S(=O)(=O)C=1C=C(C(=O)NC=2SC3=C(C2C(=O)NC2=CC=C(C=C2)CCC2=CC=C(C(=O)O)C=C2)CCCC3)C=CC1)C | 5 |
[CH3:1][C:2]1[O:6][N:5]=[C:4]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:3]=1[C:13]([OH:15])=O.[C:16]1([CH:22]2[CH2:26][CH2:25][NH:24][CH2:23]2)[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.F[B-](F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2C=CC=CC=2N=N1.C(N(C(C)C)CC)(C)C>CN(C)C=O>[CH3:1][C:2]1[O:6][N:5]=[C:4]([C:7]2[CH:8]=[CH:9][CH:1... | 1 |
FC(C(=O)OCC)(C)F.C(C)SC(=NC1=CC=CC=C1)C1=CC=CC=C1>>FC(C)(F)C1=NN=C(N1C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
C(CO)O.COC1=CC=C(C=C1)C=1C=C(C(NC1C1=CC=C(C=C1)OC)=O)C#N>>COC1=CC=C(C=C1)C=1C=C(C(NC1C1=CC=C(C=C1)OC)=O)C(=O)O | 5 |
OC1=NC=2N(C=C1)N=CC2C(=O)OCC>C1CCCO1.CO[H].O[Li].O>O=C1NC=2N(C=C1)N=CC2C(=O)O | 3 |
[C:1]1(=[O:12])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4](=[O:11])[CH:3]=[CH:2]1>C(O)(=O)C.[Pt]=O>[OH:11][CH:4]1[C:5]2[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=2)[CH:1]([OH:12])[CH2:2][CH2:3]1 | 1 |
CC1=NC2=C(N1C)C=CC=1C(CC(OC12)C1=CC=CC=C1)=O>CO[H].[Na+].[BH4-].[Cl-].[NH4+]>CC1=NC2=C(N1C)C=CC=1[C@@H](C[C@@H](OC12)C1=CC=CC=C1)O | 3 |
FC1=CC=C(C=C1)C=1C=NN2C1CNCC2.ClC1=C(C=CC(=N1)NC(OC1=CC=CC=C1)=O)F>>ClC1=C(C=CC(=N1)NC(=O)N1CC=2N(CC1)N=CC2C2=CC=C(C=C2)F)F | 5 |
ClC=1C=NC=C(C1C[C@H](O)C1=CC(=C(C=C1)OC)OC)Cl>>ClC=1C=[N+](C=C(C1C[C@H](O)C1=CC(=C(C=C1)OC)OC)Cl)[O-] | 5 |
C1(=CC=C(C=C1)OC)Br.C1(=CCCCC1)C(=O)Cl>>BrC=1C=CC(=C(C1)C(=O)C1=CCCCC1)O | 5 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[O:11][C:10]([C:12]([NH:14][C:15]3[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][N:16]=3)=[O:13])=[C:9]([NH:22][C:23]([C@H:25]3[CH2:30][CH2:29][C@H:28]([N:31]4[CH2:35][CH2:34][CH2:33][C:32]4=[O:36])[CH2:27][CH2:26]3)=[O:24])[C:8]=2[CH:37]=1)([O-])=O.C(Cl)(Cl)Cl>C(O)C.O1CCCC1.[Ni]>[NH2:1][C:4]1[C... | 1 |
COC(=O)C1=CC=C(C=C1)B(O)O.FC(C1=NNC=C1[N+](=O)[O-])F>ClCCl.c1ccncc1.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-].[O]>FC(C1=NN(C=C1[N+](=O)[O-])C1=CC=C(C(=O)OC)C=C1)F | 3 |
N1=C(C=CC=C1)C1=NOC(=N1)C1=CC(=CC(=C1)C#N)OCC=C>ClCCl.B(Cl)(Cl)Cl.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>N1=C(C=CC=C1)C1=NOC(=N1)C1=CC(=CC(=C1)O)C#N | 3 |
C[O:2][CH2:3][C@H:4]([CH3:34])[O:5][C:6]1[CH:7]=[C:8]([CH:20]=[C:21]([C:23]2[NH:24][C:25]([C:28]3[O:29][CH2:30][C@@H:31]([CH3:33])[N:32]=3)=[CH:26][CH:27]=2)[CH:22]=1)[O:9][C:10]1[CH:11]=[CH:12][C:13]([S:16]([CH3:19])(=[O:18])=[O:17])=[N:14][CH:15]=1.B(Br)(Br)Br.C(=O)([O-])O.[Na+]>C(Cl)Cl>[CH3:33][C@@H:31]1[CH2:30][O:2... | 1 |
ClC1=C(C(=CC=C1)Cl)I.N1CC(C1)C1=CC(=C(CN2CC(C(CC2)C(=O)OC)C)C(=C1)C)C>C(=O)(C(F)(F)F)O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CS(=O)(=O)O[Pd]c1ccccc1-c2ccccc2N.CC(C)Oc3cccc(OC(C)C)c3-c4ccccc4P(C5CCCCC5)C6CCCCC6>ClC1=C(C(=CC=C1)Cl)N1CC(C1)C1=CC(=C(CN2CC(C(CC2)C(=O)OC)C)C(=C1)C)C | 3 |
[CH3:1][C@@H:2]1[O:7][C@@H:6]([O:8][C@H:9]2[C@H:14]([O:15][C:16]3[C:17]4[O:71][C:67]5=[C:68]([Cl:70])[CH:69]=[C:64]([CH:65]=[CH:66]5)[C@@H:63]([OH:72])[C@@H:62]5[NH:73][C:74](=[O:75])[C@@H:43]([C:44]6[CH:45]=[CH:46][C:47]([OH:79])=[C:48]([C:50]7[C:55]([OH:56])=[CH:54][C:53]([OH:57])=[CH:52][C:51]=7[C@@H:58]([C:76]([OH:... | 1 |
N1C=CC=CC=1.[C:7]([Br:11])(Br)(Br)Br.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:31]([O:35][C:36]([N:38]1[CH2:43][CH2:42][CH:41]([CH2:44][CH:45]([CH2:48][CH:49]2[CH2:54][CH2:53][N:52]([C:55]([O:57][C:58]([CH3:61])([CH3:60])[CH3:59])=[O:56])[CH2:51][CH2:50]2)CO)[CH2:40][CH2:39]1)=[O:37])([CH3:34])([CH3:33])[CH3:32]>C(OCC)... | 1 |
CC=1C=CC(=C(C(=O)O)C1)[N+](=O)[O-]>S(O)(O)(=O)=O.CCO[H]>C(C)OC(C1=C(C=CC(=C1)C)[N+](=O)[O-])=O | 3 |
C[O:2][C:3]([C:5]1[CH:6]=[C:7]([C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([S:26](=[O:33])(=[O:32])[NH:27]C(C)(C)C)[CH:21]=2)[C:8]([O:13]COCCOC)=[C:9]([CH:11]=O)[CH:10]=1)=[O:4].[ClH:34].[NH2:35][C:36]1[CH:37]=[C:38]([CH:42]=[CH:43][C:44]=1[NH2:45])[C:39]([NH2:41])=[NH:40]>>[ClH:34].[C:39]([C:38]1[CH:42]=[CH:43][C:44]2[NH:45]... | 1 |
C(C(=O)O)(=O)O.C[C@H]1C[C@H]([C@@H](CC1)C(C)C)OCCN(C)CCOCC(C)C>CC(=O)C.CCCCCC>C(C(=O)O)(=O)O.C[C@H]1C[C@H]([C@@H](CC1)C(C)C)OCCN(C)CCOCC(C)C | 3 |
FC1=CC(=C2C(=NNC(C2=C1)=O)CC1=NC=NN1C)N/N=C/C1=CC=C(C=C1)F>C1CCCO1.C(=O)([O-])[O-].[Cs+].[Cs+]>FC=1C=C2C=3C(=NNC(C3C1)=O)C(C(NN2)C2=CC=C(C=C2)F)C2=NC=NN2C | 3 |
[CH3:1][N:2]1[CH:6]=[C:5](B2OC(C)(C)C(C)(C)O2)[CH:4]=[N:3]1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].Br[C:25]1[CH:26]=[CH:27][C:28]([C:31]([O:33][C:34]([CH3:37])([CH3:36])[CH3:35])=[O:32])=[N:29][CH:30]=1>O1CCOCC1.CC(C)([P](C(C)(C)C)([Pd][P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C)C>[CH3:1][N:2]1[CH:6]=[C:5]([C:25]2[CH:26]=[C... | 1 |
[CH2:1]([OH:17])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH:13]=[CH:14]/[CH2:15][CH3:16].C(OC(=O)C)(=O)C>N1C=CC=CC=1.C(=O)(O)[O-].[Na+]>[CH:1](=[O:17])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]/[CH:11]=[CH:12]\[CH:13]=[CH:14]/[CH2:15][CH3:16] | 1 |
C1(CC1)[C@@H]1CN(C[C@H]1OS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC(C)(C)C>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])[C@@H]1CN(C[C@@H]1C1CC1)C(=O)OC(C)(C)C | 3 |
Cl.[Br:2][C:3]1[CH:12]=[C:11]([N+:13]([O-:15])=[O:14])[C:10]([NH2:16])=[C:9]2[C:4]=1[CH2:5][CH2:6][NH:7][CH2:8]2.[CH:17](=O)[CH2:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.C([BH3-])#N.[Na+]>CO.O>[Br:2][C:3]1[CH:12]=[C:11]([N+:13]([O-:15])=[O:14])[C:10]([NH2:16])=[C:9]2[C:4]=1[CH2:5][CH2:6][N:7]([CH2:17][... | 1 |
Cl.ClCCN(C)C.[N+](=O)([O-])C=1C=C2CCC(NC2=CC1)=O>>CN(CCN1C(CCC2=CC(=CC=C12)[N+](=O)[O-])=O)C | 5 |
OCCCN1CCOCC1.ClC1=C(NC2=NC=NC3=CC(=CC(=C23)O)OC)C=C(C=C1)OC>>ClC1=C(NC2=NC=NC3=CC=CC(=C23)OCCCN2CCOCC2)C=C(C=C1)OC | 5 |
COC1=CC=C(C=C1)N1N=CC(=N1)C(=O)OCC>C1CCCO1.[OH-].[Li+]>COC1=CC=C(C=C1)N1N=CC(=N1)C(=O)O | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5](I)=[CH:4][N:3]=1.[C:9]([Si:11]([CH3:14])([CH3:13])[CH3:12])#[CH:10].C(N(CC)CC)C>C1COCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:10]#[C:9][Si:11]([CH3:14])([CH3:13])[CH3:12])=[CH:4][N:3]=1 | 2 |
C(#N)N(C=1C=NN(C1)C1CCN(CC1)C(=O)[O-])CCC#N>>N1CCC(CC1)N1N=CC(=C1)N1C(NC(CC1)=O)=O | 5 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([C:7]2[CH:8]=[C:9]([OH:13])[CH:10]=[CH:11][CH:12]=2)[CH:2]=1.Br[C:15]([CH3:21])([CH3:20])[C:16]([O:18][CH3:19])=[O:17].C([O-])([O-])=O.[K+].[K+]>CN(C=O)C.[Cl-].[Na+].O>[CH3:19][O:18][C:16](=[O:17])[C:15]([CH3:21])([O:13][C:9]1[CH:10]=[CH:11][CH:12]=[C:7]([C:3]2[CH:2]=[N:1][CH:6]=[CH:5][C... | 1 |
C(OCC[Si](C)(C)C)Cl.C1(=CC=C(C=C1)C1=CC2=C(NC(=N2)S(=O)(=O)C)C=C1Cl)C1=CC=CC=C1>>C1(=CC=C(C=C1)C1=CC2=C(N(C(=N2)S(=O)(=O)C)COCC[Si](C)(C)C)C=C1Cl)C1=CC=CC=C1 | 5 |
ClCC(=O)Cl.C1(=CC=CC=C1)[C@@H](C)NC1C(COC1)O>ClCCl.CCN(CC)CC>C1(=CC=CC=C1)[C@@H](C)N1C(COC2COCC12)=O | 3 |
CC1=NC2=CC=CC(=C2C(N1C1C(NC(CC1)=O)=O)=O)[N+](=O)[O-]>N(C)(C)C=O.O.O.[Pd].[HH]>NC1=C2C(N(C(=NC2=CC=C1)C)C1C(NC(CC1)=O)=O)=O | 3 |
C(C1=CC=CC=C1)SC1=CC=C2C(=NC=NC2=C1)Cl.ClC1=CC(=C(C=C1C)B1OC(C(O1)(C)C)(C)C)OC>>C(C1=CC=CC=C1)SC=1C=C2C=CN=C(C2=CC1)C1=C(C=C(C(=C1)C)Cl)OC | 5 |
CN1CCNCC1.ClC1=C(C(=O)O)C=CC(=C1)C=1C=CC=2N(C1)C(=CN2)C2=CC=C(C=C2)C#N>>ClC=1C=C(C=CC1C(=O)N1CCN(CC1)C)C=1C=CC=2N(C1)C(=CN2)C2=CC=C(C#N)C=C2 | 5 |
Cl.CN.FC1=CC=C(C=C1)C1=CC(=CN1S(=O)(=O)C1=CC=C(C=C1)C)C=O>>FC1=CC=C(C=C1)C1=CC(=CN1S(=O)(=O)C1=CC=C(C=C1)C)CNC | 5 |
[C:1]([C:3]1[CH:12]=[CH:11][C:6]([O:7][CH2:8][CH2:9][OH:10])=[CH:5][CH:4]=1)#[CH:2].Br[C:14]1[CH:19]=[CH:18][C:17]([Br:20])=[CH:16][N:15]=1>CCOC(C)=O>[Br:20][C:17]1[CH:18]=[CH:19][C:14]([C:2]#[C:1][C:3]2[CH:12]=[CH:11][C:6]([O:7][CH2:8][CH2:9][OH:10])=[CH:5][CH:4]=2)=[N:15][CH:16]=1 | 1 |
ClC1=NC(=C2N=CNC2=N1)Cl.C(C1=CC=CC=C1)(=O)OC[C@H]1O[C@@H]([C@]([C@@H]1OC(C1=CC=CC=C1)=O)(C)F)Br>>C(C1=CC=CC=C1)(=O)O[C@@H]1[C@H](O[C@H]([C@]1(C)F)N1C2=NC(=NC(=C2N=C1)Cl)Cl)COC(C1=CC=CC=C1)=O | 5 |
BrC1=C(C(=O)O)C=C(C=C1)OC.CON(C(=O)C1=CC=C(C=C1)C)C>O.C1CCCO1.[OH-].[Na+].C(CCC)[Li]>COC=1C=CC(=C(C(=O)O)C1)C(C1=CC=C(C=C1)OC)=O | 3 |
C1OC=2C=C(C=CC2O1)C(C(=O)OCC)C#N.Cl.C(C1=CC=CC=C1)NN>CCN(CC)CC.CCO[H]>NC1=C(C(=NN1CC1=CC=CC=C1)O)C1=CC2=C(OCO2)C=C1 | 3 |
ClC1=C(C(=O)O)C=CC=C1C(C)(C)C#N.NC=1C=C(OC2=CC=C3C(=N2)SC(=N3)NC(C)=O)C=CC1F>N(C)(C)C=O.C(C(=O)Cl)(=O)Cl>C(C)(=O)NC=1SC2=NC(=CC=C2N1)OC=1C=CC(=C(C1)NC(C1=C(C(=CC=C1)C(C)(C)C#N)Cl)=O)F | 3 |
N1(C(CC(CC1)=O)=O)N1CCCCC1.ClC1=C(C=CC(=C1)Cl)NCC(=O)C>C1(=CC=CC=C1)C.C1(=CC=C(C=C1)S(=O)(=O)O)C>ClC1=C(C=CC(=C1)Cl)N1C=C(C=2C(N(CCC21)N2CCCCC2)=O)C | 3 |
[CH3:1][C:2](=[CH:5][CH2:6][CH3:7])[CH:3]=[O:4].[CH:8]1([Mg]Cl)[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]1>>[CH:8]1([CH:3]([OH:4])[C:2]([CH3:1])=[CH:5][CH2:6][CH3:7])[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]1 | 1 |
C([BH3-])#N.[Na+].[OH:5][CH2:6][CH2:7][C:8]1[NH:9][C:10]2[C:15]([CH:16]=1)=[CH:14][CH:13]=[CH:12][CH:11]=2.O>C(O)(=O)C>[OH:5][CH2:6][CH2:7][CH:8]1[CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[NH:9]1 | 1 |
CC.[OH-].[Na+].O.[OH-].[Li+].CCOC([N:13]1[CH2:34][CH2:33][C:16](=[C:17]2[C:27]3[N:28]=[CH:29][CH:30]=[CH:31][C:26]=3[CH2:25][CH2:24][C:23]3[CH:22]=[C:21]([Cl:32])[CH:20]=[CH:19][C:18]2=3)[CH2:15][CH2:14]1)=O>O>[CH:30]1[CH:29]=[N:28][C:27]2[C:17]([C:18]3[CH:19]=[CH:20][C:21]([Cl:32])=[CH:22][C:23]=3[CH2:24][CH2:25][C:26... | 2 |
[CH2:1]([N:8]([CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[C:9]1[CH:14]=[CH:13][C:12](Br)=[CH:11][C:10]=1[O:16][C:17]([F:20])([F:19])[F:18])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[N:28]1([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]1.C1(P(C2C=CC=CC=2)C2C=CC... | 1 |
S([O-])([O-])=O.[Na+:5].[Na+].O.C(=O)(O)[O-].[Na+].[CH3:13][C:14]1[S:18][C:17]([S:19](Cl)(=[O:21])=[O:20])=[CH:16][C:15]=1[C:23]1[CH:28]=[CH:27][C:26]([O:29][C:30]([F:33])([F:32])[F:31])=[CH:25][CH:24]=1>C(OCC)(=O)C.CCCCCC>[Na+:5].[CH3:13][C:14]1[S:18][C:17]([S:19]([O-:21])=[O:20])=[CH:16][C:15]=1[C:23]1[CH:24]=[CH:25]... | 2 |
[F:1][C:2]([F:28])([F:27])/[C:3](/[C:16]1[CH:17]=[C:18]([CH:24]=[CH:25][CH:26]=1)[C:19]([O:21][CH2:22][CH3:23])=[O:20])=[N:4]/OS(C1C=CC(C)=CC=1)(=O)=O.[NH3:29]>C(OCC)C>[F:27][C:2]([F:1])([F:28])[C:3]1([C:16]2[CH:17]=[C:18]([CH:24]=[CH:25][CH:26]=2)[C:19]([O:21][CH2:22][CH3:23])=[O:20])[NH:4][NH:29]1 | 1 |
CC(C)(C)[S@@](=O)N.FC=1C=C(C=CC1C=1SC2=NC(=CC=C2N1)C1(CC1)C1=CC=CC=C1)C(C)=O>>FC=1C=C(C=CC1C=1SC2=NC(=CC=C2N1)C1(CC1)C1=CC=CC=C1)C(C)N[S@@](=O)C(C)(C)C | 5 |
C(CS)(=O)OC.FC1=CC=C(C=N1)N=C=S>>FC1=CC=C(C=N1)N1C(SCC1=O)=S | 5 |
CC=1SC=C(N1)C(=O)NC1=C2C=NN(C2=CC(=C1)C=1C=C2C(=NC1)NN=C2S(=O)(=O)C)S(=O)(=O)C2=CC=CC=C2>[OH-].[Na+].CC(C)O>CC=1SC=C(N1)C(=O)NC1=C2C=NNC2=CC(=C1)C=1C=C2C(=NC1)NN=C2S(=O)(=O)C | 3 |
NC=1C(=C(C=CC1F)N1C=C(C(C2=CC(=C(N=C12)N1C[C@H](CC1)N)F)=O)C(=O)O)F>N(C)(C)C=O.C(=O)O.C(C)(C)OC(C)C>NC=1C(=C(C=CC1F)N1C=C(C(C2=CC(=C(N=C12)N1C[C@H](CC1)NC=O)F)=O)C(=O)O)F | 3 |
C1(CC1)N.FC1=C(C=C(C(=O)O)C=C1)C=1C=C2C=NN=C(C2=CC1)N1CCOCC1>ClS(Cl)=O.O1CCOCC1.C(C)(C)N(C(C)C)CC>C1(CC1)NC(C1=CC(=C(C=C1)F)C=1C=C2C=NN=C(C2=CC1)N1CCOCC1)=O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]([CH2:26][O:27][CH2:28][CH2:29][Si:30]([CH3:33])([CH3:32])[CH3:31])[C:9]([C:11]2[N:16]=[CH:15][C:14](B3OC(C)(C)C(C)(C)O3)=[CH:13][N:12]=2)=[O:10])=[CH:4][CH:3]=1.FC(F)(F)S(O[C:40](=[CH2:45])[C:41]([O:43][CH3:44])=[O:42])(=O)=O.C(=O)([O-])[O-].[Na+].[Na+]>C1(C)C=CC=CC=1.C1C=CC([P]([Pd]... | 2 |
FC(F)(F)S(O[C:7]1[CH:8]=[CH:9][C:10]2[C@H:19]3[C@H:15]([CH2:16][N:17]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:18]3)[O:14][CH2:13][C:11]=2[CH:12]=1)(=O)=O.C(=O)([O-])[O-].[K+].[K+].CO[CH2:37][CH2:38]OC.O>[Cl-].[Na+].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=... | 2 |
FC(C=1C(=C(C=CC1)[C@@H](C#C)NC=1C=2C(N=C(N1)C)=CC(N(C2)C2(CC2)C(F)F)=O)C)F>>BrC=1C(N(C=C2C1N=C(N=C2N[C@H](C#C)C2=C(C(=CC=C2)C(F)F)C)C)C2(CC2)C(F)F)=O | 5 |
BrBr.[Cl:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[OH:10].[S-:11][C:12]#[N:13].[Na+].O>C(O)(=O)C.C(OCC)(=O)C>[Cl:3][C:4]1[CH:9]=[C:8]([S:11][C:12]#[N:13])[CH:7]=[CH:6][C:5]=1[OH:10] | 2 |
CI.FC1=CC=C(C=C1)C1=NC2=CC=C(C=C2N=C1NC1CCOCC1)C(=O)OCC>C1CCCO1.[H-].[Na+]>FC1=CC=C(C=C1)C1=NC2=CC=C(C=C2N=C1N(C1CCOCC1)C)C(=O)OC | 3 |
[Si](C)(C)(C(C)(C)C)OC[Sn](CCCC)(CCCC)CCCC.ClC1=NC(=NC(=C1NC(C1=CC(=C(C=C1)C(F)(F)F)C1=NN(C=C1)C)=O)C1=CC=CC=C1)C>O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>[Si](C)(C)(C(C)(C)C)OCC1=NC(=NC(=C1NC(C1=CC(=C(C=C1)C(F)(F)F)C... | 3 |
C(O[B:5]1[O:9][C:8]([CH3:11])([CH3:10])[C:7]([CH3:13])([CH3:12])[O:6]1)(C)C.C([Li])CCC.[F:19][C:20]1[CH:21]=[C:22]([C:27]2([OH:31])[CH2:30][O:29][CH2:28]2)[CH:23]=[C:24]([F:26])[CH:25]=1>>[F:19][C:20]1[CH:21]=[C:22]([C:27]2([OH:31])[CH2:30][O:29][CH2:28]2)[CH:23]=[C:24]([F:26])[C:25]=1[B:5]1[O:6][C:7]([CH3:12])([CH3:13... | 2 |
C1(CCCC1)=O.IC1=CC=C(C=C1)Br>C1CCCO1.C(CCC)[Li]>BrC1=CC=C(C=C1)C1(CCC1)O | 3 |
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