smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
OS(C(F)(F)F)(=O)=O.[CH2:9]([N:16]([CH3:30])[C:17]1[N:18]=[C:19]([Cl:29])[C:20]2[C:25]([CH:26]=1)=[CH:24][C:23]([O:27][CH3:28])=[CH:22][CH:21]=2)[C:10]1C=CC=CC=1.C(=O)(O)[O-].[Na+]>C(Cl)Cl>[Cl:29][C:19]1[C:20]2[C:25](=[CH:24][C:23]([O:27][CH3:28])=[CH:22][CH:21]=2)[CH:26]=[C:17]([N:16]([CH2:9][CH3:10])[CH3:30])[N:18]=1.... | 1 |
NC=1C=C(C=CC1)C1=C2C=C(N(C2=C(C=C1)C(=O)N)COCC[Si](C)(C)C)CCOCC>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(CN)N>NC=1C=C(C=CC1)C1=C2C=C(NC2=C(C=C1)C(=O)N)CCOCC | 3 |
CI.COC(C1=C(N=C(C=C1NC(C(C)O)CC)C)OC1=C(C=C(C=C1C)Cl)C)=O>C1CCCO1.[H-].[Na+]>COC(C1=C(N=C(C=C1NC(C(C)OC)CC)C)OC1=C(C=C(C=C1C)Cl)C)=O | 3 |
Cl.FC1(CNC1)F.C1(CC1)C(C)(C1=NOC(=N1)C)NC(=O)C1=NC=C(C(=C1)OCC(F)(F)F)Br>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>C1(CC1)C(C)(C1=NOC(=N1)C)NC(=O)C1=NC=C(C(=C1)OCC(F)(F)F)N1CC(C1)(F)F | 3 |
ClC=1C(N2CCCC2=C(C1NC1=C(C=C(C=C1)I)F)C(=O)O)=O>N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C)ONC(=O)C=1C(=C(C(N2CCCC12)=O)Cl)NC1=C(C=C(C=C1)I)F | 3 |
COC(CCCCCNC=1C2=C(N=CN1)OC(=C2C2=CC=C(C=C2)OC)C2=C(C=CC=C2)CC)=O>>C(C)C1=C(C=CC=C1)C1=C(C2=C(N=CN=C2NCCCCCC(=O)O)O1)C1=CC=C(C=C1)OC | 5 |
FC=1C=C(C=O)C=CC1C.NC1CCN(CC1)CCN1C(C=C(C2=CC=C(C=C12)OC)C(=O)NC)=O>>FC=1C=C(CNC2CCN(CC2)CCN2C(C=C(C3=CC=C(C=C23)OC)C(=O)NC)=O)C=CC1C | 5 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([C:11]3[CH:18]=[CH:17][C:14]([C:15]#[N:16])=[CH:13][CH:12]=3)=[CH:9][N:10]=2)[CH:7]=1.[CH3:19][O:20][C:21]1[CH:22]=[C:23]([C:36]([N:38]2[CH2:43][CH2:42][N:41]([CH3:44])[CH2:40][CH2:39]2)=[O:37])[CH:24]=[CH:25][C:26]=1B1OC(C)(C)C(C)(C)O1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>O1CCOCC1.... | 2 |
[Si](C)(C)(C(C)(C)C)OCCBr.[N+](=O)([O-])C1=NNC=C1[N+](=O)[O-]>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>[Si](C)(C)(C(C)(C)C)OCCN1N=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-] | 3 |
[NH2:1][C@@:2]1([C:22]#[N:23])[C@H:7]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[C:12]([Cl:17])[CH:11]=2)[CH2:6][C@@H:5]2[C@H:3]1[C@@:4]2([F:21])[C:18]([NH2:20])=[O:19].N[C@]1(C#N)[C@H](OCC2C=CC(Cl)=C(Cl)C=2)C[C@@H]2[C@H]1[C@@]2(F)C(N)=O.[C:47]([OH:56])(=[O:55])[C@@H:48]([C@H:50]([C:52]([OH:54])=[O:53])[OH:51])... | 1 |
[CH3:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.[OH-].[Na+].[CH3:12][C:13]([CH3:15])=[O:14]>O>[C:2]1([CH3:1])[CH:9]=[CH:8][C:5](/[CH:6]=[CH:12]/[C:13](=[O:14])[CH3:15])=[CH:4][CH:3]=1 | 2 |
C(C)N1N=CC(=C1)CCC(CC(=O)OCC)C1=CC(=C(C=C1)C)CN1S(C2=C(O[C@@H](C1)C)C=CC=C2)(=O)=O>CCO[H].Cl.[OH-].[Na+]>C(C)N1N=CC(=C1)CCC(CC(=O)O)C1=CC(=C(C=C1)C)CN1S(C2=C(O[C@@H](C1)C)C=CC=C2)(=O)=O | 3 |
[NH2:1][C:2]1[C:11]([Cl:12])=[N:10][CH:9]=[CH:8][C:3]=1[C:4](OC)=[O:5].[BH4-].[Li+]>C1COCC1>[NH2:1][C:2]1[C:11]([Cl:12])=[N:10][CH:9]=[CH:8][C:3]=1[CH2:4][OH:5] | 2 |
[CH3:1][O:2][C:3]1[N:8]=[CH:7][C:6]([NH:9][C:10]2[N:14]([C:15]3[CH:20]=[C:19](S(C)=O)[N:18]=[C:17]([CH3:24])[N:16]=3)[N:13]=[C:12]([CH3:25])[CH:11]=2)=[CH:5][CH:4]=1.[OH-].[NH4+:27]>C(O)(C)C>[CH3:1][O:2][C:3]1[N:8]=[CH:7][C:6]([NH:9][C:10]2[N:14]([C:15]3[N:16]=[C:17]([CH3:24])[N:18]=[C:19]([NH2:27])[CH:20]=3)[N:13]=[C:... | 2 |
[CH3:1][N:2]([CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:3](=[O:15])[C:4]1[CH:9]=[CH:8][C:7](Cl)=[C:6]([S:11](=[O:14])(=[O:13])[NH2:12])[CH:5]=1.[CH3:23][N:24]1[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]1.O>C(O)(=O)C>[CH3:1][N:2]([CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:3](=[O:15])[C:4]1[CH:9... | 1 |
C(C)(C)(C)C1=NOC(=N1)C=1C=NN2C1NC(C=C2C2CCN(CC2)C(=O)OC(C)(C)C)=O>O.Cl.O1CCOCC1>Cl.C(C)(C)(C)C1=NOC(=N1)C=1C=NN2C1NC(C=C2C2CCNCC2)=O | 3 |
Cl[C:2]1[C:7]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][CH:9]=2)=[N:6][CH:5]=[CH:4][N:3]=1.Cl[C:19]1[C:24](C2C=CC(Cl)=CC=2)=[N:23][CH:22]=[CH:21][N:20]=1.N1CCNCC1.O>C(Cl)Cl>[F:15][C:14]([F:17])([F:16])[C:11]1[CH:12]=[CH:13][C:8]([C:7]2[C:2]([N:20]3[CH2:21][CH2:22][NH:23][CH2:24][CH2:19]3)=[N:3][... | 1 |
[Br:1][C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[CH:5]=[C:4]([CH2:11]Br)[CH:3]=1.[OH:13][CH2:14][C:15]1([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[CH2:20][CH2:19][N:18]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:17][CH2:16]1.[H-].[Na+]>CN(C)C=O.O>[Br:1][C:2]1[CH:3]=[C:4]([CH:5]=[C:6]([N+:8]([O-:10... | 1 |
O1CC(C1)C(=O)O.FC(C(=O)O)(F)F.FC1=CC(=C(C=C1)C1CCN(CC1)[C@H]1CC2(CNC2)CC1)OC(C)C>N(C)(C)C=O.ClCCl.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>FC1=CC(=C(C=C1)C1CCN(CC1)[C@H]1CC2(CN(C2)C(=O)C2COC2)CC1)OC(C)C | 3 |
[C:1]([Si:5]([CH3:45])([CH3:44])[O:6][C:7]1[CH:43]=[CH:42][C:10]2[N:11]([C:30]([C:32]3[CH:37]=[CH:36][CH:35]=[C:34]([O:38][CH2:39][CH2:40]Cl)[CH:33]=3)=[O:31])[CH2:12][CH:13]([C:16]3[CH:21]=[CH:20][CH:19]=[C:18]([O:22][Si:23]([C:26]([CH3:29])([CH3:28])[CH3:27])([CH3:25])[CH3:24])[CH:17]=3)[CH2:14][O:15][C:9]=2[CH:8]=1)... | 2 |
[OH-].C[N+](C)(C)C.[CH3:7][C@@H:8]([C@@H:14]1[C@@:18]2([CH3:34])[CH2:19][CH2:20][C@@H:21]3[C@@:26]4([CH3:32])[CH2:27][CH2:28][C@@H:29]([OH:31])[CH2:30][C@H:25]4[CH2:24][C@@H:23]([OH:33])[C@H:22]3[C@@H:17]2[CH2:16][CH2:15]1)[CH2:9][CH2:10][C:11]([OH:13])=[O:12]>CO.CS(C)=O.[Ti]>[CH3:7][C@@H:8]([C@@H:14]1[C@@:18]2([CH3:34... | 1 |
[OH:1][CH:2]1[CH2:7][CH2:6][CH:5]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH2:4][CH2:3]1.[CH3:13][S:14](Cl)(=[O:16])=[O:15]>C1COCC1>[CH3:13][S:14]([O:1][CH:2]1[CH2:3][CH2:4][CH:5]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH2:6][CH2:7]1)(=[O:16])=[O:15] | 2 |
S(=O)(=O)(O)O.[CH2:6]([O:8][C:9]1[C:17]2[O:16][C:15]([CH3:19])([CH3:18])[CH2:14][C:13]=2[CH:12]=[C:11]([CH:20](O)[CH:21]([CH3:23])[CH3:22])[CH:10]=1)[CH3:7].[C:25]([C:27]1[CH:28]=[C:29]([CH:34]=[CH:35][CH:36]=1)[C:30]([O:32][CH3:33])=[O:31])#[N:26].C(O)(=O)C>O.C1(C)C=CC=CC=1>[CH3:33][O:32][C:30](=[O:31])[C:29]1[CH:34]=... | 2 |
C=C([C@@H]1C[C@@H]2C=C[C@@]1(C[C@@]23OCCO3)CO)OS(=O)(=O)C(F)(F)F>C1(=NC(=CC=C1)C)C.ClCCl.[I-].[Na+].CN(C(C)=O)C.C(O)([O-])=O.[Na+].FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>C=C([C@@H]1C[C@@H]2C=C[C@@]1(C[C@@]23OCCO3)CI)OS(=O)(=O)C(F)(F)F | 3 |
[CH3:1][C:2]1[C:6]([C:7]([O:9][CH2:10][CH3:11])=[O:8])=[CH:5][NH:4][CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[Cl:18][C:19]1[N:24]=C(Cl)[C:22]([F:26])=[CH:21][N:20]=1.C(#[N:29])C>C(OCC)(=O)C>[Cl:18][C:19]1[N:24]=[C:3]([N:4]2[CH:5]=[C:6]([C:7]([O:9][CH2:10][CH3:11])=[O:8])[C:2]([CH3:1])=[N:29]2)[C:22]([F:26])=[CH:21][N:20]=1 | 1 |
[CH2:1]([O:3][C:4](=[O:28])[CH2:5][NH:6][C:7]1[CH:12]=[C:11]([Cl:13])[C:10]([O:14][C:15]2[CH:20]=[CH:19][C:18]([O:21][CH3:22])=[C:17]([CH:23]([CH2:25][CH3:26])[CH3:24])[CH:16]=2)=[C:9]([Cl:27])[CH:8]=1)[CH3:2].Cl[C:30]([O:32][CH2:33][CH3:34])=[O:31]>>[CH2:1]([O:3][C:4](=[O:28])[CH2:5][N:6]([C:7]1[CH:12]=[C:11]([Cl:13])... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][N:6]=[CH:5][C:4]=1[NH2:9].[Br:10]Br.[NH4+].[OH-]>Cl>[Br:10][C:5]1[C:4]([NH2:9])=[C:3]([O:2][CH3:1])[CH:8]=[CH:7][N:6]=1 | 2 |
C(CCC)C12CC3=C(C(=C(C=C3C2=C(C(CC1)=O)CC)F)OC)C>ClCCl.B(Br)(Br)Br>C(CCC)C12CC3=C(C(=C(C=C3C2=C(C(CC1)=O)CC)F)O)C | 3 |
C1(=CC=C(C=C1)[C@H]1[C@@H](CNCC1)NS(=O)(=O)C(C)C)C1=CC=CC=C1>C=O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>C1(=CC=C(C=C1)[C@H]1[C@@H](CN(CC1)C)NS(=O)(=O)C(C)C)C1=CC=CC=C1 | 3 |
CS[C:3]1[NH:4][C:5](=[O:14])[C:6]([C:9]([O:11][CH2:12][CH3:13])=[O:10])=[CH:7][N:8]=1.[CH2:15]([O:17][C:18]1[CH:24]=[CH:23][CH:22]=[CH:21][C:19]=1[NH2:20])[CH3:16]>C(O)C>[CH2:15]([O:17][C:18]1[CH:24]=[CH:23][CH:22]=[CH:21][C:19]=1[NH:20][C:3]1[NH:4][C:5](=[O:14])[C:6]([C:9]([O:11][CH2:12][CH3:13])=[O:10])=[CH:7][N:8]=1... | 1 |
CN(CC(=O)N1CCC2=CC(=C(C=C12)OC)[N+](=O)[O-])C>CCO[H].[HH].[Pd]>CN(C)CC(=O)N1CCC2=CC(=C(C=C12)OC)N | 3 |
C(C)OC(=O)C=1N(C(=C2C=C(C=CC12)Cl)C1=CC=CC=C1)CCO.S(=O)(=O)(O)Cl.C>ClCCl.CCN(CC)CC>C(C)OC(=O)C=1N(C(=C2C=C(C=CC12)Cl)C1=CC=CC=C1)CCOS(=O)(=O)C | 3 |
OC=1C=C(C=O)C=CC1.N1(CCNCC1)C1=NC=CC=C1C(=O)OC(C)C>C1CCCO1.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>OC=1C=C(C=CC1)CN1CCN(CC1)C1=NC=CC=C1C(=O)OC(C)C | 3 |
[CH2:1]([S:3]SCC)[CH3:2].[F:7][C:8]1[CH:13]=[CH:12][C:11](N)=[CH:10][CH:9]=1.N(OC(C)(C)C)=O>ClCCl>[CH2:1]([S:3][C:11]1[CH:12]=[CH:13][C:8]([F:7])=[CH:9][CH:10]=1)[CH3:2] | 2 |
O1C(NCC1)=O.ClC=1SC=CC1[N+](=O)[O-]>>[N+](=O)([O-])C1=C(SC=C1)N1C(OCC1)=O | 5 |
[N+:1]([C:4]1[N:8]([CH3:9])[C:7]([C:10]2[N:14]3[N:15]=[C:16]([C:19]([O:21]CC)=[O:20])[CH:17]=[CH:18][C:13]3=[N:12][N:11]=2)=[N:6][CH:5]=1)([O-:3])=[O:2].C(O)=O.CS(O)(=O)=O>O>[N+:1]([C:4]1[N:8]([CH3:9])[C:7]([C:10]2[N:14]3[N:15]=[C:16]([C:19]([OH:21])=[O:20])[CH:17]=[CH:18][C:13]3=[N:12][N:11]=2)=[N:6][CH:5]=1)([O-:3])=... | 1 |
C(C)I.BrC1=C2CC[C@@H](C2=CC=C1)OC1=CC(=C(C=O)C=C1Cl)O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=C2CC[C@@H](C2=CC=C1)OC1=CC(=C(C=O)C=C1Cl)OCC | 3 |
C(C)OC(CC1CCC2=CC(=CC=C12)OC)=O>>COC=1C=C2CCC(C2=CC1)CC(=O)O | 5 |
N1=CC(=CC=C1)CO.NC1=NC=2C=C(C=CC2C2=C1N=C(N2CC(C)(C)O)CCOC)O>CC#N.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>NC1=NC=2C=C(C=CC2C2=C1N=C(N2CC(C)(O)C)CCOC)OCC=2C=NC=CC2 | 3 |
C(CC)P(O)(O)=O.OC1=CC=C(OC1=O)C(=O)O.ClC1=C(C=CC=C1)C1=NN=C(S1)N>O.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC>ClC1=C(C=CC=C1)C1=NN=C(S1)NC(=O)C=1OC(C(=CC1)O)=O | 3 |
BrC=1C=CC=2N(C1)C=C(N2)NC(C)=O.CC1(OB(OC1(C)C)C=1C=C(SC1)C(=O)NCC(F)(F)F)C>ClCCl.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].Cl[Pd]Cl>BrC=1N=CC=2N(C1)C=C(N2)NC(=O)C2CC2 | 3 |
BrC1=CC(=C(C=C1)S(=O)(=O)N)C(C(C)C)Br>C([O-])([O-])=O.[K+].[K+].CC(=O)C.O>BrC=1C=CC2=C(C(NS2(=O)=O)C(C)C)C1 | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[CH:13]=[C:12]([CH:14]3[CH2:19][CH2:18][N:17]([C:20](=O)[C:21]([CH3:24])([CH3:23])[CH3:22])[CH2:16][CH2:15]3)[N:11]([CH2:26][C:27]3[CH:40]=[CH:39][C:30]([C:31](NC4NN=NN=4)=[O:32])=[CH:29][CH:28]=3)[N:10]=2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.CC(C)(C)[CH:43]=[O:44].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.... | 1 |
C(C)(C)N1CCNCC1.CN(C1CCCC=2C=CC=NC12)CC=1N=C2N(C=CC=C2)C1C(=O)O>>CN(C1CCCC=2C=CC=NC12)CC=1N=C2N(C=CC=C2)C1C(=O)N1CCN(CC1)C(C)C | 5 |
[CH3:1][C:2]1([CH3:15])[CH2:11][CH2:10][C:9]([CH3:13])([CH3:12])[C:8]2[CH:7]=[C:6]([OH:14])[CH:5]=[CH:4][C:3]1=2.[F:16][C:17]([F:27])([F:26])[C:18](=O)[CH2:19][C:20](OCC)=[O:21].OS(O)(=O)=O>>[CH3:1][C:2]1([CH3:15])[C:3]2[CH:4]=[C:5]3[C:6](=[CH:7][C:8]=2[C:9]([CH3:13])([CH3:12])[CH2:10][CH2:11]1)[O:14][C:20](=[O:21])[CH... | 1 |
C(C)(C)(C)OC(=O)NC=1C=2N(C[C@@](N1)(C)C=1C=C(C=CC1F)NC(OC(C)(C)C)=O)C=C(N2)Cl>>C(C)(C)(C)OC(=O)NC=1C=2N(C[C@@](N1)(C)C=1C=C(C=CC1F)NC(OC(C)(C)C)=O)C(=C(N2)Cl)I | 5 |
BrC=1C=NC=CC1.CC1=C(C(=CC(=C1)C)C)S(=O)(=O)ON>ClCCl>BrC1=[N+](C=CC=C1)[NH-] | 3 |
C(C)(C)(C)N1N=C(C(=C1Cl)CO)C(F)(F)F>>BrCC=1C(=NN(C1Cl)C(C)(C)C)C(F)(F)F | 5 |
FC(C(=O)OCC)(F)F.NCC=1C=C(N)C=CC1>C1CCCO1>FC(C(=O)NCC=1C=C(N)C=CC1)(F)F | 3 |
COC(CC1=CC=C(C=C1)O)=O.ClCC1=CC=C(OCC=2N=C(OC2C)C2=CC=CC=C2)C=C1>>CC1=C(N=C(O1)C1=CC=CC=C1)COC1=CC=C(COC2=CC=C(C=C2)CC(=O)OC)C=C1 | 5 |
[C:1]1([S:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][NH:13][C:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[N:17]=[CH:16][C:15]=2[NH2:24])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH:25](OCC)(OCC)OCC.Cl.N1C=CC=CC=1>>[C:1]1([S:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]2[C:14]3[C:23]4[CH:22]=[CH:21][CH:20]=[CH:19][C:18... | 1 |
C(C)(=O)C1=C(C(=C(OCCCOC=2C=C(C(=CC2Cl)C)[N+](=O)[O-])C=C1)CCC(F)(F)F)O>C1CCCO1.[HH].[Al].[Ni]>C(C)(=O)C1=C(C(=C(OCCCOC=2C=C(N)C(=CC2Cl)C)C=C1)CCC(F)(F)F)O | 3 |
[F:1][C:2]1[CH:3]=[C:4]([N:9]2[CH2:13][C@H:12]([CH2:14][OH:15])[O:11][C:10]2=[O:16])[CH:5]=[CH:6][C:7]=1[I:8].C(N(CC)C(C)C)(C)C.[CH3:26][S:27](Cl)(=[O:29])=[O:28]>C(Cl)Cl>[F:1][C:2]1[CH:3]=[C:4]([N:9]2[CH2:13][C@H:12]([CH2:14][O:15][S:27]([CH3:26])(=[O:29])=[O:28])[O:11][C:10]2=[O:16])[CH:5]=[CH:6][C:7]=1[I:8] | 1 |
Br[C:2]1[CH:3]=[C:4]([CH:16]=[C:17]([F:19])[CH:18]=1)[O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]([F:15])([F:14])[F:13])=[CH:8][N:7]=1.[B:20](OC(C)C)([O:25]C(C)C)[O:21]C(C)C.[Li]CCCC.Cl>C1COCC1.C1(C)C=CC=CC=1>[F:19][C:17]1[CH:18]=[C:2]([B:20]([OH:25])[OH:21])[CH:3]=[C:4]([O:5][C:6]2[CH:11]=[CH:10][C:9]([C:12]([F:15])([F:14])... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:26](=[O:27])[C:11]3=[CH:12][NH:13][C:14]([CH3:25])=[C:15]([C:16]4[CH:17]=[C:18]([CH:22]=[CH:23][CH:24]=4)[C:19](O)=[O:20])[C:10]3=[N:9]2)=[CH:4][CH:3]=1.[NH:28]1[CH2:32][CH2:31][CH2:30][CH2:29]1.O=C1N(P(Cl)(N2CCOC2=O)=O)CCO1.C(N(CC)CC)C>CN(C)C(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5](... | 1 |
C1(CCCCC1)[C@@H](C(=O)N1[C@@H](CCC1)C=1SC=C(N1)C(C1=CC(=CC=C1)O)=O)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O.BrC(CCCO)C>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(CCCCC1)[C@@H](C(=O)N1[C@@H](CCC1)C=1SC=C(N1)C(C1=CC(=CC=C1)OCCCCC(C)O)=O)NC(=O)[C@H](C)N(C(OC(C)(C)C)=O)C | 3 |
OCCCOC1=NC=C(C#N)C=C1.COC(C(C)N1C=CC2=CC(=CC=C12)O)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>C(#N)C=1C=CC(=NC1)OCCCOC=1C=C2C=CN(C2=CC1)C(C(=O)OC)C | 3 |
FC(C(C(C#N)C1=C(C=CC(=C1)C)C)=O)(F)F>S(O)(O)(=O)=O.C(C)(=O)O>FC(C(CC1=C(C=CC(=C1)C)C)=O)(F)F | 3 |
O1COC2=C1C=CC(=C2)C=O.N1(CCOCC1)C(=O)C=1C=NN(C1)C(=O)N1CCNCC1>CCN(CC)CC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>O1COC2=C1C=CC(=C2)CN2CCN(CC2)C(=O)N2N=CC(=C2)C(=O)N2CCOCC2 | 3 |
[C:1]([O:6][CH3:7])(=[O:5])[C:2]#[C:3][CH3:4].[OH:8][CH:9]([CH2:12][OH:13])[CH2:10][NH2:11]>C(O)C>[OH:8][CH:9]([CH2:12][OH:13])[CH2:10][NH:11][C:3]([CH3:4])=[CH:2][C:1]([O:6][CH3:7])=[O:5] | 1 |
N1C=CC2=CC=CC=C12.C1(CCCCO1)=O>>N1C=C(C2=CC=CC=C12)CCCCC(=O)O | 5 |
N1=C(C=NC=C1)N1CCC(CC1)C1CCN(CC1)C(=O)OC(C)(C)C>N(C)(C)C=O.ClN1C(CCC1=O)=O>C(C)(C)(C)OC(=O)N1CCC(CC1)C1CCN(CC1)C1=NC=C(N=C1)Cl | 3 |
[S:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH3:7][O:8][C:9]1[CH:16]=[C:15]([O:17][CH3:18])[CH:14]=[CH:13][C:10]=1[CH2:11][NH2:12].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl>[CH3:7][O:8][C:9]1[CH:16]=[C:15]([O:17][CH3:18])[CH:14]=[CH:13][C:10]=1[CH2:11][NH:12][CH:4]1[CH2:5][CH2:6][S:1][CH2:2][CH2:3]1 | 2 |
Cl.ClC1=C(C=2N(C=C1)C=NC2CN)F.N=1C(=CN2C1C=CC=C2)CN2N=CC(=C2)C(=O)O>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>ClC1=C(C=2N(C=C1)C=NC2CNC(=O)C=2C=NN(C2)CC=2N=C1N(C=CC=C1)C2)F | 3 |
C(OC([C@@H:6]1[CH2:11][CH2:10][CH2:9][N:8]([CH2:12][C:13]2[CH:22]=[CH:21][C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:23][CH:24]4[CH2:29][CH2:28][CH:27]([C:30]([CH3:33])([CH3:32])[CH3:31])[CH2:26][CH2:25]4)[CH:19]=3)[CH:14]=2)[CH2:7]1)=O)C.[CH2:34]([OH:36])C.[OH-:37].[Na+].Cl>>[C:30]([C@H:27]1[CH2:28][CH2:29][C@H:24]([O:23]... | 1 |
[O:1]1[CH2:5][CH2:4][CH:3]([C:6]2[CH:14]=[CH:13][C:9]([C:10]([OH:12])=O)=[CH:8][CH:7]=2)[CH2:2]1.F[P-](F)(F)(F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2N=CC=CC=2N=N1.C(N(CC)CC)C.[NH2:46][CH2:47][C:48]1[C:49]([OH:56])=[N:50][C:51]([CH3:55])=[CH:52][C:53]=1[CH3:54]>ClCCl>[OH:56][C:49]1[C:48]([CH2:47][NH:46][C:10](=[O:12])[C:9]2[CH:8... | 1 |
C(C)(C)(C)OC(N[C@H](C(O)C(NCC1=CC=CC=C1)=O)CC1=CC=CC=C1)=O.C[C@H]1C(N[C@@H](CCC2=CC=CC(C3=CC=CC(CCC(N1)=O)=C3)=C2)C(=O)O)=O>N(C)(C)C=O.ClCCl.C(=O)(C(F)(F)F)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>C(C1=CC=CC=C1)[C@@H](C(O)C(NCC1=CC=CC=C1)=O)NC(=O)[C@@H]1CCC2=CC=CC(C3=CC=CC(CCC(N[C@H]... | 3 |
CON(C)[C:4]([C:6]1[NH:7][C:8]2[C:13]([CH:14]=1)=[CH:12][CH:11]=[CH:10][C:9]=2[NH:15][S:16]([C:19]1[S:20][CH:21]=[CH:22][CH:23]=1)(=[O:18])=[O:17])=[O:5].C[Li].[C:27](O)(=O)CC(CC(O)=O)(C(O)=O)O>O1CCCC1.C(OCC)C>[C:4]([C:6]1[NH:7][C:8]2[C:13]([CH:14]=1)=[CH:12][CH:11]=[CH:10][C:9]=2[NH:15][S:16]([C:19]1[S:20][CH:21]=[CH:2... | 1 |
C(O[C:4](=[O:21])[CH2:5][C:6]([CH:8]1[CH2:13][CH2:12][N:11]([C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])[CH2:10][CH2:9]1)=O)C.C[C:23]1[CH:28]=[C:27]([C:29]([F:32])([F:31])[F:30])[N:26]=[C:25]2[NH:33][N:34]=[C:35]([NH2:36])[C:24]=12.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>COCC(O)C.O.Cl>[F:31][C:29]([F:30])([F:3... | 2 |
ClP(C(C)(C)C)C(C)(C)C.Br[C:12]1[C:17]2=[CH:18][CH:19]=[C:20]3[C:29]([CH:28]=[C:27]4[C:22]([CH:23]=[CH:24][CH:25]=[CH:26]4)=[CH:21]3)=[C:16]2[CH:15]=[CH:14][CH:13]=1.[C:30]1([NH:36][C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1.CC(C)([O-])C.[Na+]>C1(C)C=CC=CC=1.C([O-])(=O)C.[Pd+2]... | 1 |
C1(=CC=CC=C1)O.O1C(NCC1)=O>>O(C1=CC=CC=C1)CCN | 3 |
C(C)(C)I.ClC1=NC(=C2N=CNC2=N1)Cl>N(C)(C)C=O.[H-].[Na+]>ClC1=NC(=C2N=CN(C2=N1)C(C)C)Cl | 3 |
BrC=1C=C(C=CC1)S(=O)(=O)Cl.C(C)N(CC(C)N)CC>>BrC=1C=C(C=CC1)S(=O)(=O)NCCCN(CC)CC | 5 |
[C:1]1([C:35]2C=C[CH:38]=[CH:37][CH:36]=2)[CH:6]=[CH:5][C:4]([S:7]([NH:10][C:11]([NH:13][CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([N:22]3[C:26]4=[N:27][C:28]([CH3:32])=[CH:29][C:30]([CH3:31])=[C:25]4[N:24]=[C:23]3[CH2:33][CH3:34])=[CH:18][CH:17]=2)=[O:12])(=[O:9])=[O:8])=[CH:3][CH:2]=1.C1C2C(=CC=CC=2)C=CC=1S(N)(=O)=... | 1 |
C1(CC1)C(=O)N.ClC=1C=C2C(=CN1)N(C(=C2)C2=C(C(=CC=C2)OC)C)C>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C.CS(=O)(=O)O[Pd]c1ccccc1-c2ccccc2N.COc3ccc(OC)c(c3P(C4CCCCC4)C5CCCCC5)-c6c(cc(cc6C(C)C)C(C)C)C(C)C>COC=1C(=C(C=CC1)C1=CC=2C(=CN=C(C2)NC(=O)C2CC2)N1C)C | 3 |
C(CS)(=O)OCC.ClC1=C(CSC2=C(C=CC(=C12)F)F)C=O>>FC1=CC=C(C=2C3=C(CSC12)C=C(S3)C(=O)OCC)F | 5 |
BrC=1C=C(C(=C(C(=O)NCC=2C(NC(=CC2C)C)=O)C1)C)OC(C)CC>>C(C)(CC)OC=1C(=C(C(=O)NCC=2C(NC(=CC2C)C)=O)C=C(C1)OC)C | 5 |
[CH3:1][C:2]1[N:7]=[C:6]2[N:8]([CH2:13][C:14]3[CH:19]=[C:18]([CH2:20][CH2:21][CH3:22])[C:17]([O:23][Si](C(C)(C)C)(C)C)=[C:16]([CH2:31][CH2:32][CH3:33])[CH:15]=3)[C:9]([CH2:11][CH3:12])=[N:10][C:5]2=[C:4]([CH3:34])[CH:3]=1.[F-].C([N+](CCCC)(CCCC)CCCC)CCC>C1COCC1>[CH3:1][C:2]1[N:7]=[C:6]2[N:8]([CH2:13][C:14]3[CH:15]=[C:1... | 1 |
C(C=C)C1(C(N(CC1)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)=O)C(C)C>>FC(C=1C=C(CN2C(C(CC2)(C(C)C)CC=O)=O)C=C(C1)C(F)(F)F)(F)F | 5 |
C(C)OC(C1=CN=CC(=C1)N1C(=CC=C1C)C1=C(C=CC(=C1)Br)OCC1=CC=C(C=C1)Cl)=O>CCO[H].[OH-].[Na+]>BrC=1C=CC(=C(C1)C=1N(C(=CC1)C)C=1C=NC=C(C(=O)O)C1)OCC1=CC=C(C=C1)Cl | 3 |
C(C)OC(=O)[N+](=[N-])C(=O)OCC.C(C)(C)(C)OC(C(C)(C)SC=1SC=C(N1)CCO)=O.OC1=CC=C(C=C1)NC(C1=CC=CC=C1)=O>>C(C)(C)(C)OC(C(C)(C)SC=1SC=C(N1)CCOC1=CC=C(C=C1)NC(C1=CC=CC=C1)=O)=O | 5 |
ClC=1C=CC(=NC1C1CC1)C(=O)OC>O.C1CCCO1.Cl.[OH-].[Na+]>ClC=1C=CC(=NC1C1CC1)C(=O)O | 3 |
C(C)SSCC.BrC=1C=C2C(=NC1)N(CC2)[Si](C)(C)C(C)(C)C>>C(C)(C)(C)[Si](N1CCC=2C1=NC=C(C2)SCC)(C)C | 5 |
[O:1]1[C:5]2([CH2:10][CH2:9][C:8]([C:11]3[N:38](COCC[Si](C)(C)C)[C:14]4[N:15]=[CH:16][N:17]=[C:18]([C:19]5[CH:20]=[CH:21][C:22]([O:27][CH:28]6[CH2:33][CH2:32][N:31]([C:34](=[O:37])[CH2:35][OH:36])[CH2:30][CH2:29]6)=[C:23]([CH:26]=5)[C:24]#[N:25])[C:13]=4[CH:12]=3)=[CH:7][CH2:6]2)[O:4][CH2:3][CH2:2]1.C1COCC1>CCCC[N+](CC... | 2 |
NCC1NCCCC1.FC(COC1=C(C(=O)OC)C=C(C=C1)OCC(F)(F)F)(F)F>>C1=CC(=C(C=C1OCC(F)(F)F)C(=O)NCC2CCCCN2)OCC(F)(F)F | 5 |
C(CCC)(=O)O.ClC1=NC(=NC=C1)C(F)(F)F.N1=C(C=CC=2CCCNC12)CCCC[NH]>O.C1CCCO1.C(O)([O-])=O.[Na+]>CN(C(CN(CC[C@@H](C(=O)O)NC1=NC(=NC=C1)C(F)(F)F)CCCCC1=NC=2NCCCC2C=C1)=O)C | 3 |
O[CH2:2][C:3]1[S:4][CH:5]=[CH:6][N:7]=1.Cl.[SH:9][CH2:10][CH2:11][CH2:12][NH2:13].CS[C:16](SC)=[CH:17][N+:18]([O-:20])=[O:19].[CH2:23]([NH2:26])[C:24]#[CH:25]>Br>[N+:18]([CH:17]=[C:16]([NH:26][CH2:23][C:24]#[CH:25])[NH:13][CH2:12][CH2:11][CH2:10][S:9][CH2:2][C:3]1[S:4][CH:5]=[CH:6][N:7]=1)([O-:20])=[O:19] | 1 |
[F:1][C:2]([F:18])([C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)[CH:7]=1)[C:3]([OH:5])=O.P(Cl)(Cl)(Cl)=O.Cl.[NH2:25][CH2:26][C:27]1[CH:28]=[C:29]2[C:33](=[CH:34][CH:35]=1)[C:32](=[O:36])[N:31]([CH:37]1[CH2:42][CH2:41][C:40](=[O:43])[NH:39][C:38]1=[O:44])[CH2:30]2.C(=O)(O)[O-].[Na+]>N... | 2 |
[CH3:1][N:2]1[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:12][C:11]([N+:14]([O-])=O)=[CH:10][N:9]=2)[CH2:4][CH2:3]1>CO.[Pd]>[CH3:1][N:2]1[CH2:7][CH2:6][N:5]([C:8]2[N:9]=[CH:10][C:11]([NH2:14])=[CH:12][CH:13]=2)[CH2:4][CH2:3]1 | 1 |
S1C(=NC=C1)NC(OC1=CC=CC=C1)=O.C1(CCC1)C(=O)NC1=NC=CC(=C1)OC1=CC=C(N)C=C1>>C1(CCC1)C(=O)NC1=NC=CC(=C1)OC1=CC=C(C=C1)NC(=O)NC=1SC=CN1 | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2([C:32]([F:35])([F:34])[F:33])[O:16][N:15]=[C:14]([C:17]3[CH:22]=[CH:21][C:20]([C:23]([N:25]4[CH2:29][C:28](=[O:30])[NH:27][CH2:26]4)=[O:24])=[C:19]([CH3:31])[CH:18]=3)[CH2:13]2)[CH:5]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:7]=1.[H-].[Na+].[F:38][C:39]([F:44])([F:43])[CH2:40][CH2:41]I>CN(C... | 1 |
NC1=NC2=CC(=CC=C2C(=N1)N1CCN(CC1)C)C(=O)O.N[C@H](C(=O)N(C)C)CC1=CC=C(C=C1)C1=CC=CC=C1>>NC1=NC2=CC(=CC=C2C(=N1)N1CCN(CC1)C)C(=O)N[C@H](C(=O)N(C)C)CC1=CC=C(C=C1)C1=CC=CC=C1 | 5 |
C[Si](C)(C)C#C.ClC1=C(C=C(C=C1)C1=NC=2N(C(=C1)C(F)F)N=CC2I)C>N(C)(C)C=O.CCN(CC)CC>ClC1=C(C=C(C=C1)C1=NC=2N(C(=C1)C(F)F)N=CC2C#C[Si](C)(C)C)C | 3 |
Cl.CON.CC1=C(N(CC(=O)C)C(COC)=O)C(=CC=C1)C>CCN(CC)CC.CCO[H]>CC1=C(N(C(COC)=O)CC(C)=NOC)C(=CC=C1)C | 3 |
C(OCC[Si](C)(C)C)Cl.BrC1=CC(=C(C=C1)C1(COC1)NS(=O)C(C)(C)C)F>O.C1CCCO1>BrC1=CC(=C(C=C1)C1(COC1)N(S(=O)C(C)(C)C)COCC[Si](C)(C)C)F | 3 |
COC=1C(=C2C=CNC2=CC1)[N+](=O)[O-]>ClCCl.B(Br)(Br)Br>OC=1C(=C2C=CNC2=CC1)[N+](=O)[O-] | 3 |
[CH2:1]([O:3][C:4]1[CH:18]=[CH:17][C:7]([O:8][C:9]2[CH:16]=[CH:15][C:12]([C:13]#[N:14])=[CH:11][CH:10]=2)=[CH:6][CH:5]=1)[CH3:2].C1COCC1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+]>O.C(O)C>[CH2:1]([O:3][C:4]1[CH:18]=[CH:17][C:7]([O:8][C:9]2[CH:16]=[CH:15][C:12]([CH2:13][NH2:14])=[CH:11][CH:10]=2)=[CH:6][CH:5]=1)[CH3:2... | 2 |
[NH2:1][C:2]1[C:11]([CH3:12])=[CH:10][C:9]([Cl:13])=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].C(OC(=O)C)(=O)C.CC([O-])=O.[K+].[N:26](OCCC(C)C)=O>C(Cl)(Cl)Cl>[Cl:13][C:9]1[CH:10]=[C:11]2[C:2](=[C:3]([C:4]([O:6][CH3:7])=[O:5])[CH:8]=1)[NH:1][N:26]=[CH:12]2 | 1 |
[C:1]([C:3]1[CH:10]=[CH:9][C:6]([CH:7]=O)=[CH:5][CH:4]=1)#[N:2].[O:11]=[C:12]([CH:14](P(=O)(OCC)OCC)[CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])[CH3:13]>>[C:12](/[C:14](/[CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])=[CH:7]/[C:6]1[CH:9]=[CH:10][C:3]([C:1]#[N:2])=[CH:4][CH:5]=1)(=[O:11])[CH3:13] | 2 |
[F:1][C:2]1[CH:3]=[C:4]([CH:18]=[C:19]([F:21])[CH:20]=1)[CH2:5][NH:6][C:7](=[O:17])[CH:8]=[C:9]1[C:13](=[O:14])OC(C)(C)[O:10]1.[CH2:22]=[N:23][CH2:24][CH2:25][N:26]1[CH2:31][CH2:30][O:29][CH2:28][CH2:27]1.CO>>[F:21][C:19]1[CH:18]=[C:4]([CH:3]=[C:2]([F:1])[CH:20]=1)[CH2:5][NH:6][C:7]([C:8]1[CH2:22][N:23]([CH2:24][CH2:25... | 1 |
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