smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Br[C:2]1[CH:7]=[CH:6][N:5]=[C:4]([C:8]2[N:12]=[C:11]([C:13]3[N:14]=[CH:15][O:16][CH:17]=3)[N:10]([CH2:18][C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=3[F:25])[N:9]=2)[CH:3]=1.[OH-].[NH4+:27]>C(O)CO.O1CCOCC1.[Cl-].[Na+].O.[Cu-]=O>[F:25][C:20]1[CH:21]=[CH:22][CH:23]=[CH:24][C:19]=1[CH2:18][N:10]1[C:11]([C:13]2[N:14]=[CH:1... | 1 |
[CH2:1]([C:7]1[CH:12]=[CH:11][C:10]([N:13]([C:28]2[CH:33]=[CH:32][C:31]([CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH3:39])=[CH:30][CH:29]=2)[C:14]2[C:15]3[C:20]([CH:21]=[C:22]4[C:27]=2[CH:26]=[CH:25][CH:24]=[CH:23]4)=[CH:19][CH:18]=[CH:17][CH:16]=3)=[CH:9][CH:8]=1)[CH2:2][CH2:3][CH2:4][CH2:5][CH3:6].[Br:40]N1C(=O)CCC1=O... | 2 |
O.O.O.O.O.O.O.O.O.[S-2:10].[Na+].[Na+].Cl[C:14]1[CH:19]=[N:18][CH:17]=[C:16]([Cl:20])[N+:15]=1[O-:21].Cl[CH2:23][S:24][C:25]#[N:26].Cl>CN(C)C=O>[Cl:20][C:16]1[N+:15]([O-:21])=[C:14]([S:10][CH2:23][S:24][C:25]#[N:26])[CH:19]=[N:18][CH:17]=1 | 1 |
[Cl:1][CH2:2][CH2:3][C:4](Cl)=[O:5].[OH:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[C:10](=[O:19])[CH:11]=[CH:12][C:13]2=[O:18]>C(N(CC)CC)C>[Cl:1][CH2:2][CH2:3][C:4]([O:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[C:10](=[O:19])[CH:11]=[CH:12][C:13]2=[O:18])=[O:5] | 1 |
COC=1C(=C(C(=O)OC)C=CC1C)[N+](=O)[O-]>CCO[H].[HH].[Pd]>NC1=C(C(=O)OC)C=CC(=C1OC)C | 3 |
ClCCCN1CCOCC1.FC1=C(OC2=CC=NC=3C=C(C4=C(C23)OCCO4)O)C=CC(=C1)[N+](=O)[O-]>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>FC1=C(OC2=CC=NC3=CC(=C4C(=C23)OCCO4)OCCCN4CCOCC4)C=CC(=C1)[N+](=O)[O-] | 3 |
[CH:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11]1[C:16]([NH2:17])=[CH:15][CH:14]=[CH:13][C:12]=1[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)([CH3:3])[CH3:2].[CH:24](=O)[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1.S(=O)(O)[O-].[Na+].[Li+].[Cl-]>CN(C=O)C>[CH:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[N:10... | 2 |
N1C[C@H](CC1)O.ClC=1SC2=C(N1)C=CC(=C2)Cl>>ClC1=CC2=C(N=C(S2)N2C[C@H](CC2)O)C=C1 | 5 |
C(C)(=O)C=1C=C2C(=NC1C)C=1N(C2=O)C(C(N1)(C(C)C)C)=O>CO[H].C[O-].[Na+].C(C)(=O)O>C(C)(=O)C=1C(=NC(=C(C(=O)OC)C1)C=1NC(C(N1)(C)C(C)C)=O)C | 3 |
[N:1]1[CH:2]=[C:3]([C:10]([OH:12])=O)[N:4]2[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=12.C(Cl)(=O)C(Cl)=O.CN(C)C=O.[N:24]1([C:28]2[O:32][N:31]=[C:30]([C:33]3[CH:38]=[CH:37][C:36]([CH3:39])=[C:35]([N+:40]([O-])=O)[CH:34]=3)[N:29]=2)[CH2:27][CH2:26][CH2:25]1>ClCCl.N1C=CC=CC=1>[N:24]1([C:28]2[O:32][N:31]=[C:30]([C:33]3[CH:38]=[CH:37... | 1 |
C(C)(C)(C)OC(NC1=NC(=CC(=C1)N1CCOCC1)\C=C\C=1OC(=C(N1)C)CC)=O>CO[H].[HH].[Pd]>C(C)(C)(C)OC(NC1=NC(=CC(=C1)N1CCOCC1)CCC=1OC(=C(N1)C)CC)=O | 3 |
COC(C(C(NC(=O)C1=CN(C2=NC=C(N=C21)C2CC2)COCC[Si](C)(C)C)C2CC2)(C)C)=O>>COC(C(C(NC(=O)C1=CNC2=NC=C(N=C21)C2CC2)C2CC2)(C)C)=O | 5 |
ClC1=C(C=C(C(=C1)CCCl)F)O>[N+](=O)(O)[O-].C(C)(=O)O>ClC1=CC(=C(C(=C1O)[N+](=O)[O-])F)CCCl | 3 |
FC1=C(C=CC=C1)C(C[N+](=O)[O-])C1=CNC2=CC(=CC=C12)C(=O)N1CCOCC1>CO[H].[HH].[Ni]>NCC(C1=C(C=CC=C1)F)C1=CNC2=CC(=CC=C12)C(=O)N1CCOCC1 | 3 |
ClC1=CC=C(CN)C=C1.COC1=NC=NC(=C1N1C(NC2=CC(=CC=C2C1=O)C(=O)O)=S)OC>>ClC1=CC=C(CN2C(N(C(C3=CC=C(C=C23)C(=O)N)=O)C=2C(=NC=NC2OC)OC)=S)C=C1 | 5 |
C1(=CC=CC=C1)P(C1=C(C=N[C@H]2[C@@H](CCCC2)N=CC2=C(C=CC=C2)P(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1)C1=CC=CC=C1>>C1(=CC=CC=C1)P(C1=C(CN[C@H]2[C@@H](CCCC2)NCC2=C(C=CC=C2)P(C2=CC=CC=C2)C2=CC=CC=C2)C=CC=C1)C1=CC=CC=C1 | 5 |
NC(CC1=C(CCC2=NC(=NC=C2C(F)(F)F)NC=2C=NN(C2)C2CCN(CC2)C(=O)OC(C)(C)C)C=CC=C1)=O>>N1CCC(CC1)N1N=CC(=C1)NC1=NC=C(C(=N1)CCC1=C(C=CC=C1)CC(=O)N)C(F)(F)F | 5 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([C@:12]1([CH3:18])[CH2:16][O:15][C:14](=[O:17])[NH:13]1)[CH:6]=[CH:5]2.[I:19]N1C(=O)CCC1=O.C(Cl)Cl>[Cl-].[Cl-].[Cl-].[Cl-].[Zr+4]>[OH:1][C:2]1[C:3]([I:19])=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([C@:12]1([CH3:18])[CH2:16][O:15][C:14](=[O:17])[NH:13]1)[CH... | 1 |
NC1=NC=CC=C1.CC1=CC=CC(=N1)C=O>C1(=CC=CC=C1)C>CC1=CC=CC(=N1)CNC1=NC=CC=C1 | 3 |
NC[C@@H]1CCC(N1)=O.ClC1=C(C=CC=C1C1=C(C(=CC=C1)C1=NC(=C(C=C1)C=O)OC)Cl)C1=NC=2N(C=C1)N=C(C2)C=O>C1CCCO1.CO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>ClC1=C(C=CC=C1C1=C(C(=CC=C1)C1=NC=2N(C=C1)N=C(C2)CNC[C@H]2NC(CC2)=O)Cl)C2=CC=C(C(=N2)OC)CNC[C@@H]2CCC(N2)=O | 3 |
NC1=NC=C(C=C1)Br.C1(=CC=CC=C1)CON1[C@@H]2CC[C@H](N(C1=O)C2)C(=O)O>>C(C1=CC=CC=C1)ON1[C@@H]2CC[C@H](N(C1=O)C2)C(=O)NC2=NC=C(C=C2)Br | 5 |
C(C=C)(=O)OC(C=C)=O.CN1[C@H](CCC1)[C@@H](C)OC=1N=C(C2=C(N1)CN(CC2)C2=CC(=CC1=CC=CC=C21)O)N2CCNCC2>CO[H].ClCCl>OC=1C=C(C2=CC=CC=C2C1)N1CC=2N=C(N=C(C2CC1)N1CCN(CC1)C(C=C)=O)O[C@H](C)[C@@H]1N(CCC1)C | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.SC1=NNC=N1.O1CCC(C2=CC=CC=C12)O>>O1CCC(C2=CC=CC=C12)SC1=NNC=N1 | 5 |
[C:1]([N:5]1[C:9](=[O:10])[C:8](Cl)=[C:7]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[S:6]1(=[O:19])=[O:18])([CH3:4])([CH3:3])[CH3:2].Cl.Cl.[F:22][C:23]1[CH:24]=[CH:25][C:26]([N:29]2[CH2:34][CH2:33][CH:32]([NH2:35])[CH2:31][CH2:30]2)=[N:27][CH:28]=1>CN(C=O)C>[C:1]([N:5]1[C:9](=[O:10])[C:8]([NH:35][CH:32]2[CH2:33][C... | 1 |
C(C)(C)OC(=O)C1=CC=C(N)C=C1>O1CCOCC1.C(=O)(Cl)Cl>C(C)(C)OC(=O)C1=CC=C(C=C1)N=C=O | 3 |
CN(C(=O)C1=CC2=C(N=C(N=C2)Cl)N1C1CCCC1)C.C(C)(C)(C)OC(=O)N1C2CN(CC1CC2)C(=O)C=2N=NC(=CC2)N>>C(C)(C)(C)OC(=O)N1C2CN(CC1CC2)C(=O)C=2N=NC(=CC2)NC=2N=CC1=C(N2)N(C(=C1)C(N(C)C)=O)C1CCCC1 | 3 |
O[C@@H]1C[C@H](N(C1)C(=O)OCC[Si](C)(C)C)C(=O)OC>ClCCl.C(C(=O)Cl)(=O)Cl.CS(=O)C.C(C)(C)N(C(C)C)CC>O=C1C[C@H](N(C1)C(=O)OCC[Si](C)(C)C)C(=O)OC | 3 |
[CH3:1]CCP(=O)=O.C[C:8]1[CH:13]=[CH:12][C:11]([NH:14][C:15]2[N:20]=[C:19]([C:21]3[CH:22]=[N:23][CH:24]=[CH:25][CH:26]=3)[CH:18]=[CH:17][N:16]=2)=[CH:10][C:9]=1[NH2:27].[O:28]=[C:29]1[NH:34][CH2:33][CH2:32][N:31]([CH2:35][C:36]2[CH:44]=[CH:43][C:39]([C:40](O)=[O:41])=[CH:38][CH:37]=2)[CH2:30]1.C(N(CC)CC)C.C(=O)([O-])O.[... | 1 |
C(O[C:4]([C:6]1([CH2:12][CH2:13]OC)[CH2:11][CH2:10][NH:9][CH2:8][CH2:7]1)=[O:5])C.[C:16]([CH2:20][C:21](Cl)=[O:22])([CH3:19])([CH3:18])[CH3:17].[CH:24]1([C:27]2[CH:33]=[CH:32][C:30]([NH2:31])=[CH:29][CH:28]=2)[CH2:26][CH2:25]1>>[CH:24]1([C:27]2[CH:33]=[CH:32][C:30]([N:31]3[CH2:13][CH2:12][C:6]4([CH2:7][CH2:8][N:9]([C:2... | 1 |
CNC(=O)C1=NC=C(C=C1)B1OC(C(O1)(C)C)(C)C.BrC=1C=C2CCCN(C2=CC1)C1=NN(C2=C1CN(CC2)C(C)=O)C2CCOCC2>>C(C)(=O)N1CC2=C(CC1)N(N=C2N2CCCC1=CC(=CC=C21)C=2C=CC(=NC2)C(=O)NC)C2CCOCC2 | 5 |
C1(CCCCC1)/C=C(/CC(C=O)C)\C>ClCCl.C1CCCCC1.[HH].[Pd].C(C)(=O)[O-].[Na+].C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl>C1(CCCCC1)CC(CC(C=O)C)C | 3 |
[CH:1]([N:14]([CH3:19])[CH2:15][CH2:16][NH:17][CH3:18])([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[CH2:21][CH2:22][CH2:23][CH2:24][N:25]1[C:29](=[O:30])[C:28]2=[CH:31][CH:32]=[CH:33][CH:34]=[C:27]2[C:26]1=[O:35].C(=O)([O-])[O-].[K+].[K+].[I-].[Na+]>CN(C=O)C>[CH:1]([N:14]([C... | 1 |
FC1=C(CNC(OC(C)(C)C)=O)C(=CC=C1)CC(CC)CO>O.ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)OCC(CC)CC1=C(C(=CC=C1)F)CNC(=O)OC(C)(C)C | 3 |
ClC=1C=CC(=C(C1)C=1N=CN(C(C1)=O)[C@H]1CCC[C@H](C(NC=2C=NN(C2C=2C=CN=C1C2)COCC[Si](C)(C)C)=O)C)N2N=NC(=C2)C(F)(F)F>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.ClC=1C=CC(=C(C1)C=1N=CN(C(C1)=O)[C@H]1CCC[C@H](C(NC=2C=NNC2C=2C=CN=C1C2)=O)C)N2N=NC(=C2)C(F)(F)F | 3 |
[CH3:1][C:2]1[NH:10][C:5]2=[N:6][CH:7]=[CH:8][CH:9]=[C:4]2[C:3]=1[CH3:11].[CH3:12][O:13][C:14]1[CH:15]=[C:16]([CH:21]=[CH:22][CH:23]=1)[C:17](=[O:20])[CH2:18]Br.Br>>[CH3:1][C:2]1[N:10]=[C:5]2[N:6]([CH2:18][C:17]([C:16]3[CH:21]=[CH:22][CH:23]=[C:14]([O:13][CH3:12])[CH:15]=3)=[O:20])[CH:7]=[CH:8][CH:9]=[C:4]2[C:3]=1[CH3:... | 1 |
ClC=1C=CC(=C(C1)B(O)O)O.ClC1=C2C(=NC(=C1)C)C(=CS2)C(=O)OC(C)(C)C>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]>ClC=1C=CC(=C(C1)C1=C2C(=NC(=C1)C)C(=CS2)C(=O)OC(C)(C)C)O | 3 |
CC(C)(C)OC(=O)NC(=O)OC(C)(C)C.C(C)OC(O[C@@H]1C=C[C@@H](C1)N1C2=NC(=NC(=C2N=C1)NC(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)Cl)=O>>COC1=CC=C(C=C1)C(C1=CC=C(C=C1)OC)NC1=C2N=CN(C2=NC(=N1)Cl)[C@H]1C=C[C@H](C1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 5 |
CC1(CC1)OC1=CC2=C(NN=C2C=C1)C1=NC=NC(=C1)N1CCC(CC1)CN1CCNCC1.O=C1NC(CCC1N1C(C2=CC=C(C(=C2C1)OC)N1CCC(CC1)C=O)=O)=O>O.CO[H].C(C)(=O)O.N1=C(C=CC=C1)C.B>COC1=C2CN(C(C2=CC=C1N1CCC(CC1)CN1CCN(CC1)CC1CCN(CC1)C1=NC=NC(=C1)C1=NNC2=CC=C(C=C12)OC1(CC1)C)=O)C1C(NC(CC1)=O)=O | 3 |
C[C@]12C(C([C@H](CC1)C2(C)C)C(=O)Cl)=O.C(C)(C)(C)OC(=O)N(NC1=CC2=CC=CC=C2C=C1)CC1=CC=CC=C1>CCN(CC)CC.O1CCOCC1.ClCCCl>C(C1=CC=CC=C1)N1N(C(C=2[C@@H]3CC[C@](C12)(C3(C)C)C)=O)C3=CC1=CC=CC=C1C=C3 | 3 |
NC=1SC=C(N1)C.ClC1=NC=CC(=C1)OC1=CC=CC=C1>>CC=1N=C(SC1)NC1=NC=CC(=C1)OC1=CC=CC2=CC=CC=C12 | 5 |
[C-]#N.[Na+].C1(=CC(=CC(=C1)C)C)C.NC1=C(C(=O)NC)C=C(C=C1C)Br>[Cu]I>NC1=C(C(=O)NC)C=C(C=C1C)C#N | 3 |
C1([C:7]2[C:13]3[CH:14]=[C:15](Cl)[CH:16]=[CH:17][C:12]=3[N:11]3[C:19](C#N)=[N:20]N=[C:10]3[CH2:9][N:8]=2)C=CC=CC=1.Cl.C[OH:26]>[OH-].[Na+]>[N:11]1([C:19]([NH2:20])=[O:26])[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[CH:7]=[N:8][CH:9]=[CH:10]1 | 1 |
C(C(O)C(O)C(=O)O)(=O)O.CC=1C=CC(=C(C1)[C@H](CCN(C(C)C)C(C)C)C=2C=CC=CC2)O>C(C)(=O)OCC>CC=1C=CC(=C(C1)[C@H](CCN(C(C)C)C(C)C)C=2C=CC=CC2)O.C(C(C(=O)O)O)(C(=O)O)O | 3 |
C1(CC1)C=1C=CC=2N(C1)C=C(N2)COC2=CC(=C(C=C2)S(=O)(=O)N)[N+](=O)[O-]>CO[H].[Pd]>NC1=C(C=CC(=C1)OCC=1N=C2N(C=C(C=C2)C2CC2)C1)S(=O)(=O)N | 3 |
C(C1=CC=CC=C1)N1C(C(CC1=O)(C=1C=C2C=CNC2=CC1)CC1=CC=CC=C1)=O>>C(C1=CC=CC=C1)N1CC(CC1)(CC1=CC=CC=C1)C=1C=C2C=CNC2=CC1 | 5 |
[N+:1]([C:4]1[CH:5]=[N:6][N:7]([C:9]2[CH:10]=[N:11][CH:12]=[CH:13][CH:14]=2)[CH:8]=1)([O-])=O>C1COCC1.[Pd]>[N:11]1[CH:12]=[CH:13][CH:14]=[C:9]([N:7]2[CH:8]=[C:4]([NH2:1])[CH:5]=[N:6]2)[CH:10]=1 | 1 |
[CH3:1][NH:2][CH:3]1[CH2:8][CH2:7][N:6]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[CH2:5][CH2:4]1.O(C(C)C)C(C)C.[F:21][C:22]1[CH:27]=[CH:26][CH:25]=[C:24]([N:28]=[C:29]=[S:30])[CH:23]=1>>[F:21][C:22]1[CH:23]=[C:24]([NH:28][C:29]([N:2]([CH3:1])[CH:3]2[CH2:4][CH2:5][N:6]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[CH2:7][CH2:8]2)=[... | 1 |
O=C1CCC(CC1)OCC1CCN(CC1)C(=O)OCC1=CC=CC=C1>>FC(S(=O)(=O)OC1=CCC(CC1)OCC1CCN(CC1)C(=O)OCC1=CC=CC=C1)(F)F | 5 |
C(#C)[Si](C)(C)C.BrC1=CN=CS1>[Cu]I.O.C1CCCO1.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].CCN(CC)CC>C[Si](C)(C)C#CC1=CN=CS1 | 3 |
[Br:1][CH2:2][C@@H:3]([OH:10])[CH2:4][C:5]([O:7][CH2:8][CH3:9])=[O:6].FC(F)(F)S(O[Si:17]([C:20]([CH3:23])([CH3:22])[CH3:21])([CH3:19])[CH3:18])(=O)=O.N1C(C)=CC=CC=1C>C(Cl)Cl>[Br:1][CH2:2][C@@H:3]([O:10][Si:17]([C:20]([CH3:23])([CH3:22])[CH3:21])([CH3:19])[CH3:18])[CH2:4][C:5]([O:7][CH2:8][CH3:9])=[O:6] | 2 |
C(C1=CC=CC=C1)OCCBr.COC(CC1=CC=C(C=C1)O)=O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)OCCOC1=CC=C(C=C1)CC(=O)OC | 3 |
C(C)OC(=O)C=1N=C(NC1CC(C)C)C1=NN(C=C1NC(C1=C(C=CC=C1F)F)=O)CC1=CC=C(C=C1)OC>>C(C)OC(=O)C=1N=C(NC1CC(C)C)C1=NNC=C1NC(C1=C(C=CC=C1F)F)=O | 5 |
C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)NC=1SC=C(N1)C1=NC=CC=C1>Cl.O1CCOCC1>NC[C@@H]1CC[C@H](CC1)NC=1SC=C(N1)C1=NC=CC=C1 | 3 |
Cl.CNC.COC=1C(=CC2=C(C1)OCC1=C2N(N=C1C(=O)N1CCC(CCC1)C(=O)O)C1=CSC=C1)C=C(C)C>ClCCl.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>CN(C(=O)C1CCN(CCC1)C(=O)C=1C2=C(N(N1)C1=CSC=C1)C=1C=C(C(=CC1OC2)OC)C=C(C)C)C | 3 |
C[C@@H]1NC(C=2N([C@H]1C)C1=C(C2)C=CC(=N1)C(=O)OCC)=O>CCO[H].[OH-].[Na+]>C[C@@H]1NC(C=2N([C@H]1C)C1=C(C2)C=CC(=N1)C(=O)O)=O | 3 |
C([O:4][C:5]1[CH:10]=[CH:9][C:8]([O:11][C:12]2[N:13]=[N:14][C:15]([Cl:19])=[CH:16][C:17]=2Cl)=[C:7]([CH3:20])[CH:6]=1)(=O)C.[OH-].[Na+].CS(C)=[O:25].Cl>O1CCOCC1>[Cl:19][C:15]1[N:14]=[N:13][C:12]([O:11][C:8]2[CH:9]=[CH:10][C:5]([OH:4])=[CH:6][C:7]=2[CH3:20])=[C:17]([OH:25])[CH:16]=1 | 1 |
CN(N)C.C(C(C)(C)C)(=O)Cl>>CN(NC(C(C)(C)C)=O)C | 5 |
Br[C:2]1[CH:3]=[CH:4][C:5]([C:8]([C:18]2[CH:19]=[N:20][CH:21]=[N:22][CH:23]=2)([OH:17])[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([F:16])[CH:11]=2)=[N:6][CH:7]=1.[F:24][C:25]([F:37])([F:36])[O:26][C:27]1[CH:32]=[CH:31][C:30](B(O)O)=[CH:29][CH:28]=1>>[F:16][C:12]1[CH:11]=[C:10]([CH2:9][C:8]([C:18]2[CH:19]=[N:20][CH:21]... | 2 |
Cl.NCC(CCC(=O)O)=O.C1(CC(CCCC1)=O)=O>O.C(C)(=O)[O-].[Na+]>O=C1CCCCC=2NC=C(C21)CCC(=O)O | 3 |
COC1=NC=C(C=C1)B1OC(C(O1)(C)C)(C)C.ClC1=NC2=CC=CC(=C2C(=N1)NCC1=NC=CC=C1)C1=CC=CC=C1>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>COC1=CC=C(C=N1)C1=NC2=CC=CC(=C2C(=N1)NCC1=NC=CC=C1)C1=CC=CC=C... | 3 |
C(N(C(C)C)CC)(C)C.[CH3:10][N:11]1[CH2:17][CH2:16][CH2:15][NH:14][CH2:13][CH2:12]1.[Cl:18][C:19]1[C:24]([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)=[N:23][N:22]=[C:21]2[N:31]([CH2:40][C:41](O)=[O:42])[N:32]=[C:33]([C:34]3[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=3)[C:20]=12.Cl.CN(C)CCCN=C=NCC.OC1C=CC=C[N+]=1[O-]>C(Cl)Cl... | 1 |
[Br:1][C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[CH:7][N:8]2[CH2:11][CH2:12]CC(O)=O)=[CH:4][CH:3]=1.[H-].C([Al+]CC(C)C)C(C)C.C1C[O:30]CC1>>[Br:1][C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[CH:7][N:8]2[CH2:11][CH2:12][OH:30])=[CH:4][CH:3]=1 | 1 |
C(C)(C)(C)[Si](C)(C)Cl.BrC[C@H](O)C1=CC(=C(C=C1)OCC1=CC=CC=C1)NC=O>>C(C1=CC=CC=C1)OC1=C(C=C(C=C1)[C@H](CBr)O[Si](C)(C)C(C)(C)C)NC=O | 5 |
[C:1]([NH2:5])([CH3:4])([CH3:3])[CH3:2].[H-].[Na+].[Br:8][C:9]1[CH:14]=[CH:13][C:12](F)=[C:11]([N+:16]([O-:18])=[O:17])[CH:10]=1>CS(C)=O>[Br:8][C:9]1[CH:14]=[CH:13][C:12]([NH:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[C:11]([N+:16]([O-:18])=[O:17])[CH:10]=1 | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[CH:15]=[CH:14][C:13]([N:16]3[CH2:21][CH2:20][NH:19][CH2:18][C@@H:17]3[CH3:22])=[CH:12][N:11]=2)[C:5](=[O:8])[NH:6][N:7]=1.[O:23]1[CH2:26][C:25](=O)[CH2:24]1.[BH3-]C#N.[Na+]>[Cl-].[Cl-].[Zn+2].CO>[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[CH:15]=[CH:14][C:13]([N:16]3[CH2:21][CH2:20][N:... | 1 |
[CH2:1]([Sn:9](=[O:18])[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8].[CH3:19][CH:20]([CH3:24])[CH2:21][CH2:22][OH:23]>>[CH2:1]([Sn:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17])([O:23][CH2:22][CH2:21][CH:20]([CH3:24])[CH3:19])[O:... | 1 |
Cl.N[C@@](C(=O)O)(CCCC)C>C1CCCO1.CO[H].B>N[C@@](CO)(CCCC)C | 3 |
Cl.N[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C(C)(C)(C)OC(=O)NC1=CC(=C(C(=O)O)C=C1)[N+](=O)[O-]>ClCCl.CCN(CC)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>C(C)(C)(C)OC(=O)NC1=CC(=C(C(=O)NN[C@@H](CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C=C1)[N+](=O)[O-] | 3 |
[Br:1][C:2]1[C:3]([OH:10])=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=[O:6].[CH:11]([Mg]Cl)=[CH2:12].[Cl-].[NH4+]>C1COCC1>[Br:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:4]([CH:5]([OH:6])[CH:11]=[CH2:12])[C:3]=1[OH:10] | 1 |
O1CC1(C)C.ClC1=C2C(N(C(NC2=CC(=C1)Cl)=O)CC1=CC=C(C=C1)Cl)=O>N(C)(C)C=O>ClC1=C2C(N(C(N(C2=CC(=C1)Cl)CC(C)(C)O)=O)CC1=CC=C(C=C1)Cl)=O | 3 |
FC1=C(C#N)C=CC=C1F>O.S(O)(O)(=O)=O.[N+](=O)([O-])[O-].[K+]>FC1=C(C#N)C=C(C=C1F)[N+](=O)[O-] | 3 |
[CH2:1]([C:8]1[S:14][CH:13]2[CH:10]([C:11](=[O:32])[N:12]2[C:15](=[C:29]([OH:31])[CH3:30])[C:16]([O:18][CH2:19][C:20]2[CH:25]=[CH:24][C:23]([N+:26]([O-:28])=[O:27])=[CH:22][CH:21]=2)=[O:17])[N:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CS(Cl)(=O)=[O:35].N1CCOCC1.BrBr.Cl>O1CCCC1.CO.N1C=CC=CC=1.C(N(CC)CC)C>[C:2]1([CH2... | 1 |
O1CCN(CC1)C(=O)C1=CC=C(C(=O)O)C=C1.N[C@@H]1COC=C(C1)N1CCN(CC1)C.O1CC=CC2=C1C=CC=C2>N(C)(C)C=O.C(=O)(C=1NC=CN1)C=1NC=CN1>CN1CCN(CC1)C1=CC=CC2=C1C[C@@H](CO2)NC(C2=CC=C(C=C2)C(=O)N2CCOCC2)=O | 3 |
CC1=CC=C(C(=N1)N1CCC(CC1)=O)[N+](=O)[O-].O1C(=CC=C1)C1=CC(=NN1C)CP(OCC)(OCC)=O>>CC1=CC=C(C(=N1)N1CCC(CC1)=CC1=NN(C(=C1)C=1OC=CC1)C)[N+](=O)[O-] | 5 |
ClC1=NC(=NC(=C1C)C1=C(C=CC=C1C)C)NS(=O)(=O)C=1C=C(C(=O)OC)C=CC1>C1CCCO1.[OH-].[Na+]>ClC1=NC(=NC(=C1C)C1=C(C=CC=C1C)C)NS(=O)(=O)C=1C=C(C(=O)O)C=CC1 | 3 |
C[C@H]1[C@@H](N1C(=O)OCC1=CC=CC=C1)C(=O)OC>C(Cl)(Cl)(Cl)[H].CO[H].B(F)(F)F.CCOCC>CO[C@H]([C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC)C | 3 |
CC=1N=CSC1C1=CC=C(C#N)C=C1>O.C1CCCO1.[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>CC=1N=CSC1C1=CC=C(C=C1)CN | 3 |
FC(C=1C=C(CNC2=NC=C(C=N2)Br)C=C(C1)C(F)(F)F)(F)F.C(C1=CC=CC=C1)OC1=CC(=C(C=C1)C1=C(C=CC(=C1)C(C)C)OC)CCl>N(C)(C)C=O.[H-].[Na+]>C(C1=CC=CC=C1)OC1=CC(=C(C=C1)C1=C(C=CC(=C1)C(C)C)OC)CN(C1=NC=C(C=N1)Br)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F | 3 |
COC(=O)N[C@H](C(=O)O)[C@H](CC)C.COC(=O)N[C@@H](C(C)C)C(=O)N1[C@@H](CC[C@@H]1C)C1=NC2=C(N1)C1=CC3=C(C=C1C=C2)C2=CC=C(C=C2CO3)C3=CN=C(N3)[C@H]3N(C[C@H](C3)COC)C(=O)OC(C)(C)C>N(C)(C)C=O.ClCCl.Cl.O1CCOCC1.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>COC(=O)N[C@H](C(=O)N1[C@@H](CC[C@@H]1C)C1=NC... | 3 |
BrC=1C=NN(C1)C1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NCC1=C(C=C(C=C1)OC)OC>>NC=1C=CC(=C(C1)S(=O)(=O)NCC1=C(C=C(C=C1)OC)OC)N1N=CC(=C1)Br | 5 |
ClC1=CC=C2C(=C(NC2=C1C=1C(=NN(C1C)C)C)C(=O)OC(C)(C)C)CCCOC1=CC=CC2=CC=CC=C12.CS(=O)(=O)OCCN1C2(CC2)CN(CC1)C(=O)OC(C)(C)C>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CCN(C2(CC2)C1)CCN1C(=C(C2=CC=C(C(=C12)C=1C(=NN(C1C)C)C)Cl)CCCOC1=CC=CC2=CC=CC=C12)C(=O)OC(C)(C)C | 3 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([F:29])=[C:6]([C@:8]([NH:19][CH2:20][C:21]2[CH:26]=[CH:25][C:24]([O:27][CH3:28])=[CH:23][CH:22]=2)([CH3:18])[CH2:9][O:10][Si:11]([C:14]([CH3:17])([CH3:16])[CH3:15])([CH3:13])[CH3:12])[CH:7]=1.C(N(CC)CC)C.[Cl:37][CH:38]([C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=1)[C:39](Cl)=[O:40]>C(#N)... | 1 |
C(OC([N:8]1[CH2:12][C@@H:11]([CH2:13][N:14]([CH:31]([CH3:33])[CH3:32])[C:15](=[O:30])[C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[C:18]([O:24][CH2:25][CH2:26][CH2:27][O:28][CH3:29])[CH:17]=2)[C@H:10]([NH2:34])[CH2:9]1)=O)(C)(C)C.[NH:35]1[C:39]2[CH:40]=[CH:41][C:42]([CH:44]=O)=[CH:43][C:38]=2[N:37]=[CH:36]1.CC#N.O.CC#N... | 2 |
[CH3:1][N:2]1[CH2:6][CH2:5][CH2:4][C@H:3]1[CH2:7][OH:8].C[O:10][C:11](=O)[C:12]([OH:23])([C:18]1[S:19][CH:20]=[CH:21][CH:22]=1)[C:13]1[S:14][CH:15]=[CH:16][CH:17]=1.[Na]>C1(C)C=CC=CC=1.C(OCC)C>[CH3:1][N:2]1[CH2:6][CH2:5][CH2:4][C@H:3]1[CH2:7][O:8][C:11](=[O:10])[C:12]([OH:23])([C:13]1[S:14][CH:15]=[CH:16][CH:17]=1)[C:1... | 1 |
ClC(=O)OC.NCC1(CCN(CC1)C1=CN=C2C(=N1)N(N=C2N2CCCC1=CC(=CC=C21)C#N)C2OCCCC2)C>CO[H].ClCCl.Cl.C(C)(C)N(C(C)C)CC>C(#N)C=1C=C2CCCN(C2=CC1)C1=NNC2=NC(=CN=C21)N2CCC(CC2)(C)CNC(OC)=O | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][C:11]([OH:13])=O)[CH:5]=[C:6]([F:8])[CH:7]=1.[CH3:14][C:15]1[N:19]([CH3:20])[C:18]([C:21]2[CH:22]=[C:23]([CH:25]=[CH:26][CH:27]=2)[NH2:24])=[CH:17][N:16]=1>CN(C)C(=O)C.C(OCC)(=O)C>[F:8][C:6]1[CH:5]=[C:4](/[CH:9]=[CH:10]/[C:11]([NH:24][C:23]2[CH:25]=[CH:26][CH:27]=[C:21]([C:18]3[N:... | 2 |
COC=1C(=CC=CC1)N.NC=1C(=NC(=CN1)NC1=CC=CC=C1)C(=O)O>>NC=1C(=NC(=CN1)NC1=CC=CC=C1)C(=O)NC1=C(C=CC=C1)OC | 5 |
[CH3:1][O:2][C:3]([NH:5][C@@H:6]([CH:10]1[CH2:15][CH2:14][O:13][CH2:12][CH2:11]1)[C:7]([OH:9])=O)=[O:4].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.Cl.Cl.Cl.[Cl:43][C:44]1[C:45]([NH:73][C:74](=[O:95])[C:75]2[CH:80]=[CH:79][C:78]([N:81]3[CH2:86][CH2:85][N:84]([C:87](=[O:93])[C:88]([CH3:92])([CH3:91])[CH2:89][... | 1 |
C1([C:6]2[C:14]3[C:9](=[CH:10][C:11](C(NC4(C(NC5C=CC(/C=C/C(O)=O)=C(OCC)C=5)=O)CCC4)=O)=[CH:12][CH:13]=3)[N:8](C)[C:7]=2[C:40]2C=CC=CN=2)CCCC1.[Li]CCCC.CI>C1COCC1>[CH3:40][C:7]1[NH:8][C:9]2[C:14]([CH:6]=1)=[CH:13][CH:12]=[CH:11][CH:10]=2 | 1 |
BrC1=C(CC2CCN(CC2)C(CC2CCN(CC2)C(=O)OC(C)(C)C)=O)C=C(C=C1)OC>C1CCCO1.B>BrC1=C(CC2CCN(CC2)CCC2CCNCC2)C=C(C=C1)OC | 3 |
BrCCCC.CN(C([C@@H](NC(=O)OC(C)(C)C)CC(C)C)=O)OC>C1(=CC=CC=C1)C.C1CCCO1.C(C)(=O)OCC.[Mg]>N([C@@H](CC(C)C)C(=O)CCCC)C(=O)OC(C)(C)C | 3 |
C1(C=2C(C(N1)=O)=CC=CC2)=O.OCCN1C(C(CC1)C)=O>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>CC1C(N(CC1)CCN1C(C2=CC=CC=C2C1=O)=O)=O | 3 |
[CH2:1]([O:3][C:4]([CH:6]1[CH2:11][CH2:10][N:9]([C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[CH2:8][CH:7]1[NH2:19])=[O:5])[CH3:2].Cl.[CH3:21][C:22]1[CH:31]=[C:30]([CH2:32][O:33][C:34]2[CH:39]=[CH:38][C:37]([S:40](Cl)(=[O:42])=[O:41])=[CH:36][CH:35]=2)[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[N:23]=1.C... | 1 |
S(=O)(=O)(C)C1=CC=C(C=C1)C=1CCCC2=C(C1C#CCCCO)C=CC(=C2)OC>>S(=O)(=O)(C)C1=CC=C(C=C1)C=1CCCC2=C(C1CCCCCO)C=CC(=C2)OC | 5 |
CCCCCCC.C(C)OC([C@H](CC1=CC=C(C=C1)OCCC1=CC=C(C=C1)NS(=O)(=O)CC1=CC=CC=C1)OCC)=O>>C(C1=CC=CC=C1)S(=O)(=O)NC1=CC=C(C=C1)CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)OCC | 5 |
[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].[Cl:8][C:9]1[CH:23]=[CH:22][C:12]([CH2:13][NH:14]C(=O)OC(C)(C)C)=[C:11]([CH2:24][NH:25][C:26]([C@@H:28]2[CH2:32][CH2:31][CH2:30][N:29]2[C:33]([C:35]2([NH:40][S:41]([CH3:44])(=[O:43])=[O:42])[CH2:39][CH2:38][CH2:37][CH2:36]2)=[O:34])=[O:27])[CH:10]=1>C(Cl)Cl>[NH2:14][CH2:13][C... | 2 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][O:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]([CH3:27])[S:14]([C:17]2[CH:22]=[CH:21][C:20]([C:23]([F:26])([F:25])[F:24])=[CH:19][CH:18]=2)(=[O:16])=[O:15])=[CH:9][CH:8]=1.[CH2:28]([NH:30][CH2:31][CH2:32][OH:33])[CH3:29]>CC(N(C)C)=O>[CH2:28]([N:30]([CH2:31][CH2:32][OH:33])[CH2:2][CH2:3][CH2:4][CH... | 1 |
N1=C(C=CC=C1)B(O)O.FC(S(=O)(=O)OC1=CC2CN(CC(C1)C2)C(=O)OCC)(F)F>>N1=CC(=CC=C1)C1=CC2CN(CC(C1)C2)C(=O)OCC | 5 |
[Cl:1][C:2]1[C:10]([F:11])=[CH:9][CH:8]=[CH:7][C:3]=1[C:4](O)=[O:5].C(N1C=CN=C1)(N1C=CN=C1)=O.Cl.[CH3:25][NH:26][O:27][CH3:28].CCN(CC)CC>C(Cl)Cl>[Cl:1][C:2]1[C:10]([F:11])=[CH:9][CH:8]=[CH:7][C:3]=1[C:4]([N:26]([O:27][CH3:28])[CH3:25])=[O:5] | 1 |
[Br:1][C:2]1[CH:7]=[C:6]([C:8]2([NH2:16])[CH2:13][O:12][C:11]([CH3:15])([CH3:14])[O:10][CH2:9]2)[CH:5]=[CH:4][N:3]=1.C([O-])([O-])=O.[Na+].[Na+].[Cl:23][CH2:24][C:25](Cl)=[O:26]>C(Cl)Cl>[Br:1][C:2]1[CH:7]=[C:6]([C:8]2([NH:16][C:25](=[O:26])[CH2:24][Cl:23])[CH2:13][O:12][C:11]([CH3:14])([CH3:15])[O:10][CH2:9]2)[CH:5]=[C... | 1 |
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