smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
FC=1C=C(C=CC1)C1=NC(=C(C(=O)OC)C=C1)CN(S(=O)(=O)C1=CC=C(C=C1)C)CC(=O)OC>CO[H].Cl.CS(=O)C.C[O-].[Na+]>FC=1C=C(C=CC1)C1=NC2=CN=C(C(=C2C=C1)O)C(=O)OC | 3 |
C1CNCCC2=C1C=CC=C2.ClC=1C(=NC(=NC1)NC1CCOCC1)C=1C=C2C(=NC1)CN(C2=O)CC(=O)O>N(C)(C)C=O.O.ClCCl.CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>ClC=1C(=NC(=NC1)NC1CCOCC1)C=1C=C2C(=NC1)CN(C2=O)CC(N2CCC1=C(CC2)C=CC=C1)=O | 3 |
Br[C:2]1[CH:3]=[C:4]([Cl:16])[C:5]([NH:8][C:9]2[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][CH:10]=2)=[N:6][CH:7]=1.C(OC([N:24]1[CH:28]=[CH:27][CH:26]=[C:25]1B(O)O)=O)(C)(C)C.C([O-])([O-])=O.[Na+].[Na+]>C1(C)C=CC=CC=1.CCO.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=CC=2)C2C=CC=CC=2)[P]... | 2 |
[CH3:1][C:2]1([CH3:22])[C:6]([CH3:8])([CH3:7])[O:5][B:4]([C:9]2[CH:14]=[CH:13][C:12]([N:15]3[CH2:20][CH2:19][CH:18]([OH:21])[CH2:17][CH2:16]3)=[CH:11][CH:10]=2)[O:3]1.[H-].[Na+].[CH3:25]I.O>CN(C=O)C>[CH3:25][O:21][CH:18]1[CH2:19][CH2:20][N:15]([C:12]2[CH:11]=[CH:10][C:9]([B:4]3[O:3][C:2]([CH3:22])([CH3:1])[C:6]([CH3:7]... | 2 |
[Br:1][C:2]1[C:7]([OH:8])=[CH:6][CH:5]=[CH:4][N:3]=1.C(=O)([O-])[O-].[K+].[K+].[CH2:15]([O:17][C:18](=[O:21])[CH2:19]Br)[CH3:16].O>CN(C=O)C>[Br:1][C:2]1[C:7]([O:8][CH2:19][C:18]([O:17][CH2:15][CH3:16])=[O:21])=[CH:6][CH:5]=[CH:4][N:3]=1 | 2 |
[N:1]1[CH:6]=[CH:5][C:4]([C:7]2[N:12]=[C:11]([NH:13][CH:14]3[CH2:19][CH2:18][CH2:17][N:16](C(OC(C)(C)C)=O)[CH2:15]3)[C:10]([N:27]3[CH2:31][CH2:30][CH2:29][CH2:28]3)=[N:9][CH:8]=2)=[CH:3][CH:2]=1.[ClH:32]>C(O)(C(F)(F)F)=O.C(OCC)C>[ClH:32].[ClH:32].[NH:16]1[CH2:17][CH2:18][CH2:19][CH:14]([NH:13][C:11]2[C:10]([N:27]3[CH2:... | 2 |
C(C)(=O)C1=CC=CC=C1.CSCCC(=O)Cl>C1(=CC=CC=C1)C.CCO[H].C[Si](C)(C)[N-][Si](C)(C)C.[Li+].O.NN.C(C)(=O)O>CSCCC1=CC(=NN1)C1=CC=CC=C1 | 3 |
[CH3:1][C:2]1[CH:8]=[CH:7][CH:6]=[C:5]([CH3:9])[C:3]=1[NH2:4].C(OCC)(=O)C.C(=O)([O-])[O-].[Na+].[Na+].[Cl:22][CH2:23][C:24](Cl)=[O:25]>O>[Cl:22][CH2:23][C:24]([NH:4][C:3]1[C:5]([CH3:9])=[CH:6][CH:7]=[CH:8][C:2]=1[CH3:1])=[O:25] | 2 |
Cl[CH2:2][C:3]1[N:4]=[N:5][C:6]([C:9]2[C:14]([F:15])=[CH:13][CH:12]=[CH:11][C:10]=2[F:16])=[CH:7][CH:8]=1.[N-:17]=[N+:18]=[N-:19].[Na+].O>CN(C=O)C>[N:17]([CH2:2][C:3]1[N:4]=[N:5][C:6]([C:9]2[C:14]([F:15])=[CH:13][CH:12]=[CH:11][C:10]=2[F:16])=[CH:7][CH:8]=1)=[N+:18]=[N-:19] | 2 |
Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]2[CH:10]=[CH:11][C:12]([C@H:20]3[CH2:25][CH2:24][C@H:23]([OH:26])[CH2:22][CH2:21]3)=[C:13]3[C:17]=2[C:16](=[O:18])[N:15]([CH3:19])[CH2:14]3)[C:5]([C:27]([F:30])([F:29])[F:28])=[CH:4][N:3]=1.[CH2:31]([O:33][P:34]([CH2:39][C:40]1[CH:41]=[N:42][C:43]([NH2:48])=[C:44]([O:46][CH3:47])[CH:45]=1... | 1 |
C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N[C@@H](CC(C)C)C(=O)O.O[C@@H]1[C@](CC2=CC=CC=C12)(C=1CC2=CC=CC=C2C1)CC1=CC=C(C(=O)NC)C=C1>C1(=CC=NC=C1)N(C)C.C(C)(=O)OCC.C1(CCCCC1)N=C=NC1CCCCC1>N[C@@H](CC(C)C)C(=O)O[C@@H]1[C@](CC2=CC=CC=C12)(C=1CC2=CC=CC=C2C1)CC1=CC=C(C=C1)C(NC)=O | 3 |
BrC1=CC=C2C(CCC(C2=C1)=O)(C)C.CC=1SC=CC1>C1CCCO1.C(CCC)[Li]>CC1(CC=CC2=CC(=CC=C12)Br)C | 3 |
Cl[C:2]1[CH:7]=[C:6]([Cl:8])[N:5]=[C:4]([NH2:9])[N:3]=1.Cl.[F:11][CH:12]([F:15])[CH2:13][NH2:14].C(N(CC)CC)C>CCCCO>[Cl:8][C:6]1[N:5]=[C:4]([NH2:9])[N:3]=[C:2]([NH:14][CH2:13][CH:12]([F:15])[F:11])[CH:7]=1 | 2 |
[N+:1]([C:4]1[CH:5]=[N:6][C:7]2[C:12]([C:13]=1[OH:14])=[N:11][CH:10]=[CH:9][CH:8]=2)([O-])=O.[N+:15]([C:18]1[CH:19]=[N:20][C:21]2[C:26]([C:27]=1[OH:28])=[CH:25][CH:24]=[CH:23][CH:22]=2)([O-])=O>>[NH2:1][C:4]1[CH:5]=[N:6][C:7]2[C:12]([C:13]=1[OH:14])=[N:11][CH:10]=[CH:9][CH:8]=2.[NH2:15][C:18]1[CH:19]=[N:20][C:21]2[C:26... | 1 |
[CH2:1]([CH:3]1[CH:29]=[C:28]([CH3:30])[CH2:27][CH:26]([CH3:31])[CH2:25][CH:24]([O:32][CH3:33])[CH:23]2[O:34][C:19]([OH:38])([CH:20]([CH3:37])[CH2:21][CH:22]2[O:35][CH3:36])[C:18](=[O:39])[C:17](=[O:40])[N:16]2[CH:11]([CH2:12][CH2:13][CH2:14][CH2:15]2)[C:10](=[O:41])[O:9][CH:8]([C:42]([CH3:62])=[CH:43][CH:44]2[CH2:49][... | 1 |
[ClH:1].Cl.[CH:3]1([CH2:9][O:10][C:11]2[C:12]3[N:13]([C:17]([C:21]([NH:23][C@H:24]4[CH2:29][CH2:28][CH2:27][NH:26][CH2:25]4)=[O:22])=[C:18]([CH3:20])[N:19]=3)[CH:14]=[CH:15][CH:16]=2)[CH2:8][CH2:7][CH2:6][CH2:5][CH2:4]1.C(N(CC)CC)C.C(O[C:40]1(O[Si](C)(C)C)[CH2:42][CH2:41]1)C.C([BH3-])#N.[Na+]>CO.C(O)(=O)C>[ClH:1].[ClH:... | 1 |
[CH3:1][C:2]1[C:3]([N:8]2[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]2)=[N:4][CH:5]=[CH:6][CH:7]=1.C(O[BH-](O[C:24](=[O:26])[CH3:25])OC(=O)C)(=O)C.[Na+]>>[CH3:1][C:2]1[C:3]([N:8]2[CH2:9][CH2:10][N:11]([CH2:7][C:6]3[O:26][C:24]4[C:25](=[N:4][CH:3]=[CH:2][CH:1]=4)[CH:5]=3)[CH2:12][CH2:13]2)=[N:4][CH:5]=[CH:6][CH:7]=1 | 1 |
FC=1C=C(C=O)C=CC1.Cl.N1=CC=C(C=C1)CC#N>CCO[H].[Na]>FC=1C=C(C=CC1)/C=C(/C#N)\C1=CC=NC=C1 | 3 |
[CH3:1][CH:2]([CH3:13])[CH:3]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:4]([OH:6])=O.ON1C2C=CC=CC=2N=N1.CN(C)CCCN=C=NCC.[CH2:35]1[C@H:39]2[CH2:40][CH2:41][C@H:42]([NH:43][C:44](=[O:50])[O:45][C:46]([CH3:49])([CH3:48])[CH3:47])[C@H:38]2[CH2:37][NH:36]1>ClCCl>[CH3:13][CH:2]([CH3:1])[CH:3]([C:7]1[CH:12]=[CH:11][CH:10... | 1 |
[OH:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[CH:4][CH:3]=1.[Cl:15][C:16]1[CH:17]=[C:18]([CH2:22]O)[CH:19]=[CH:20][CH:21]=1>>[Cl:15][C:16]1[CH:17]=[C:18]([CH:19]=[CH:20][CH:21]=1)[CH2:22][O:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[CH:4][CH:3]=1 | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[N:7]1[CH:11]=[CH:10][N:9]=[C:8]1[SH:12].[CH3:13][C:14]1[CH:19]=[C:18]([CH3:20])[CH:17]=[C:16]([CH3:21])[C:15]=1[S:22]([NH:25][CH:26](Cl)[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1)(=[O:24])=[O:23]>>[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[N:7]1[CH:11]=[CH:10][N:9]=[C:8]1[S:12][... | 1 |
Cl[C:2]1[N:7]=[CH:6][C:5]([CH2:8][C:9]#[N:10])=[CH:4][CH:3]=1.[C:11]([C:15]1[CH:20]=[CH:19][C:18](B(O)O)=[CH:17][CH:16]=1)([CH3:14])([CH3:13])[CH3:12].O.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>COCCOC.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].ClCCl>[C:11]([C:15]1[CH:20]... | 2 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C=1C=NC(=CC1)NC1=NC=C(C(=N1)NC1CCCC1)C#N>Cl.C(C)(=O)OCC>C1(CCCC1)NC1=NC(=NC=C1C#N)NC1=NC=C(C=C1)N1CCNCC1 | 3 |
BrC=1SC=CN1.CC1(OB(OC1(C)C)C1=C2C=CNC2=CC=C1)C>>S1C(=NC=C1)C1=C2C=CNC2=CC=C1 | 5 |
[N+:1]([O-:4])(O)=[O:2].[C:5]([C:7]1[CH:8]=[N+:9]([O-:13])[CH:10]=[CH:11][CH:12]=1)#[N:6].[N+]([O-])([O-])=O.[K+]>>[N+:1]([C:12]1[CH:11]=[CH:10][N+:9]([O-:13])=[CH:8][C:7]=1[C:5]#[N:6])([O-:4])=[O:2] | 1 |
[CH3:1][S:2][C:3]1[C:11]2[N:10]=[CH:9][NH:8][C:7]=2[CH:6]=[CH:5][CH:4]=1.[H-].[Na+].Br[CH2:15][CH:16]1[CH2:18][CH2:17]1>CN(C=O)C>[CH:16]1([CH2:15][N:8]2[C:7]3[CH:6]=[CH:5][CH:4]=[C:3]([S:2][CH3:1])[C:11]=3[N:10]=[CH:9]2)[CH2:18][CH2:17]1.[CH:16]1([CH2:15][N:10]2[C:11]3[C:3]([S:2][CH3:1])=[CH:4][CH:5]=[CH:6][C:7]=3[N:8]... | 1 |
C(=O)OCC.O=C1NC2=CC=C(C=C2C1)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)CC>>OC=C1C(NC2=CC=C(C=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)CC)=O | 5 |
C12C(CC(C(C=C1)C2)=O)=O.C(C)(=O)[O-].C(C)(=O)[O-].C(C)(=O)[O-].ClC1=CC=C(C=C1)C1=CC(=C(C=C1)CC)[Pb+3]>>ClC1=CC=C(C=2C=CC(=C(C2)C2C(C3C=CC(C2=O)C3)=O)CC)C=C1 | 5 |
C(#N)C1=CC=C(C(=O)NN)C=C1.C(#N)C1=CC=C(C2=C1SC=C2)N[C@@H](C(=O)O)[C@H](C)O>>C(#N)C1=CC=C(C(=O)NNC([C@@H]([C@H](C)O)NC2=CC=C(C=3SC=CC32)C#N)=O)C=C1 | 5 |
C(C1=CC=CC=C1)OCN1C=C(C2=C1C=NNC2=O)C(C)(C)O>ClCCl.C(C)[SiH](CC)CC>C(C1=CC=CC=C1)OCN1C=C(C2=C1C=NNC2=O)C(C)C | 3 |
ClC=1C(=NC(=CC1Cl)Cl)C(=O)OC>CO[H].[OH-].[Na+]>ClC=1C(=NC(=CC1Cl)Cl)C(=O)O | 3 |
C([O:4][CH:5]1[CH:10]([N:11]([CH3:13])[CH3:12])[CH2:9][CH:8]([CH3:14])[O:7][CH:6]1[O:15][CH2:16][CH2:17][C:18]#[C:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25])(=O)C.C([O-])([O-])=O.[K+].[K+]>CO>[CH2:16]([O:15][CH:6]1[CH:5]([OH:4])[CH:10]([N:11]([CH3:13])[CH3:12])[CH2:9][CH:8]([CH3:14])[O:7]1)[CH2:17][C:18]#[C:19... | 2 |
[BH4-].[Na+].[CH3:3][C:4]1([CH3:37])[C:13]2[C:8](=[CH:9][C:10]([O:16][CH3:17])=[C:11]([O:14][CH3:15])[CH:12]=2)[C:7](=[O:18])[N:6]([CH2:19][CH2:20][CH2:21][N:22]([CH3:35])[CH2:23][CH2:24][C:25]2[CH:30]=[CH:29][C:28]([O:31][CH3:32])=[C:27]([O:33][CH3:34])[CH:26]=2)[C:5]1=[O:36].Cl>O1CCOCC1.O>[OH:36][CH:5]1[C:4]([CH3:37]... | 1 |
Cl[CH2:2][C:3]1[CH:7]=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][CH:9]=2)[O:5][N:4]=1.C[O:19][C:20](=[O:33])[CH2:21][O:22][C:23]1[CH:31]=[CH:30][C:29]([SH:32])=[C:28]2[C:24]=1[CH2:25][CH2:26][CH2:27]2>>[F:15][C:14]([F:17])([F:16])[C:11]1[CH:12]=[CH:13][C:8]([C:6]2[O:5][N:4]=[C:3]([CH2:2][S:... | 1 |
[OH:1][C:2]1[CH:10]=[CH:9][CH:8]=[CH:7][C:3]=1[CH:4]=[N:5]O.[ClH:11]>CCO.[Pd]>[ClH:11].[OH:1][C:2]1[CH:10]=[CH:9][CH:8]=[CH:7][C:3]=1[CH2:4][NH2:5] | 2 |
Br[CH2:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][C:6]=1[O:13][CH3:14])=O.[N:15]1([CH2:21][CH2:22][CH2:23][NH:24][C:25]([NH2:27])=[S:26])[CH2:20][CH2:19][O:18][CH2:17][CH2:16]1.C(N(CC)C(C)C)(C)C.[S:37]1[CH:41]=[CH:40][CH:39]=[C:38]1[C:42](Cl)=[O:43]>O1CCOCC1>[CH3:14][O:13][C:6]1[CH:7]=[C:8]([O:11][CH3:12]... | 1 |
NC=1C=C2C(=CNC2=CC1)C[C@@H]1N(CCC1)C>CC#N.CCN(CC)CC.S(=O)(=O)(Cl)Cl.C(=O)(Cl)Cl>C(=O)=NC=1C=C2C(=CNC2=CC1)CC1N(CCC1)C.S(=O)(=O)=NC=1C=C2C(=CNC2=CC1)CC1N(CCC1)C | 3 |
C(C)(=O)Cl.FC1(C(CNC1)OC1=NC=C(N=C1C)I)F>CO[H].ClCCl.CCN(CC)CC>FC1(CN(CC1OC1=NC=C(N=C1C)I)C(C)=O)F | 3 |
ClC1=NC=CC(=C1)NC(=O)C1=CN=C2N1N=C(C=C2N(CC2=CC=C(C=C2)OC)C2CC2)NC2CCOCC2>CO[H].ClCCl.C(=O)(C(F)(F)F)O>ClC1=NC=CC(=C1)NC(=O)C1=CN=C2N1N=C(C=C2NC2CC2)NC2CCOCC2 | 3 |
Cl.Cl.N1=C(C=NC=C1)CC1N=C(SC1)N>C(C)OCC.CCO[H].Cl>Cl.Cl.N1=C(C=NC=C1)C[C@H]1N=C(SC1)N | 3 |
C=C1CC(O1)=O.CC1NN=C(C2=C(C1)C=C1C(=C2)OCO1)C1=CC=C(C=C1)[N+](=O)[O-]>>CC1N(N=C(C2=C(C1)C=C1C(=C2)OCO1)C1=CC=C(C=C1)[N+](=O)[O-])C(CC(C)=O)=O | 5 |
[NH2:1][C:2]1[CH2:7][O:6][CH2:5][C@:4]([C:11]2[CH:12]=[C:13]([NH:18][C:19]([C:21]3[C:26]([CH3:27])=[CH:25][C:24]([C:28]#[N:29])=[CH:23][N:22]=3)=[O:20])[CH:14]=[CH:15][C:16]=2[F:17])([CH:8]([F:10])[F:9])[N:3]=1.C(#N)C.[ClH:33]>O>[OH2:6].[ClH:33].[NH2:1][C:2]1[CH2:7][O:6][CH2:5][C@:4]([C:11]2[CH:12]=[C:13]([NH:18][C:19]... | 1 |
[Br-].C[Mg+].FC1=C(C=C(C(=C1)C(F)(F)F)F)[C@@H](C1COC1)NC(=O)[C@@H]1N([C@@H]2C[C@@H]2C1)C(=O)C=1C=C(C(=O)OC)C=CC1>C1CCCO1.[Cl-].[NH4+]>FC1=C(C=C(C(=C1)C(F)(F)F)F)[C@H](NC(=O)[C@@H]1N([C@@H]2C[C@@H]2C1)C(C1=CC(=CC=C1)C(C)(C)O)=O)C1COC1 | 3 |
C(C)N1CCC(CC1)C1=CC=C(C=C1)C=1C=C2N(N=CC=C2N2CCNCC2)C1>ClCCl.C(C)(C)N(C(C)C)CC.ClC(=O)OCC>C(C)N1CCC(CC1)C1=CC=C(C=C1)C=1C=C2N(N=CC=C2N2CCN(CC2)C(=O)OCC)C1 | 3 |
FC1=C(CC2N(CCC(C2)C(=O)OC)C(=O)OC)C(=CC=C1)F>CC#N.O.CCN(CC)CC.[Br-].[Li+]>FC1=C(CC2N(CCC(C2)C(=O)O)C(=O)OC)C(=CC=C1)F | 3 |
C[O:2][C:3](=[O:20])[CH:4]([CH2:9][C:10]1[CH:15]=[CH:14][C:13]([O:16][CH:17]([CH3:19])[CH3:18])=[CH:12][CH:11]=1)C(OC)=O.[OH-].[K+]>C(O)C>[CH3:19][CH:17]([O:16][C:13]1[CH:14]=[CH:15][C:10]([CH2:9][CH2:4][C:3]([OH:20])=[O:2])=[CH:11][CH:12]=1)[CH3:18] | 1 |
[O:1]=[C:2]1[CH2:7][CH2:6][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:4][CH2:3]1.C(N(CC)CC)C.FC(F)(F)S(O[Si:28]([CH3:31])([CH3:30])[CH3:29])(=O)=O>C1(C)C=CC=CC=1.O>[CH3:29][Si:28]([CH3:31])([CH3:30])[O:1][C:2]1[CH2:3][CH2:4][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:6][CH:7]=1 | 2 |
ClC1=CC=C(C=O)C=C1.C(#C)[C@@H]1N(C(OC1)(C)C)C(=O)OC(C)(C)C>>C(C)(C)(C)OC(=O)N1C(OC[C@@H]1C#CC(O)C1=CC=C(C=C1)Cl)(C)C | 5 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[C:10]([OH:14])[CH:9]=2)[C:5]([CH2:15][C:16]([O:18][CH3:19])=[O:17])=[C:4]([CH3:20])[N:3]=1.[C:21]1(B(O)O)[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.[CH:30](N(CC)C(C)C)([CH3:32])[CH3:31].[CH3:39][O:40][CH2:41]COC>O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([... | 2 |
[Si](C)(C)(C(C)(C)C)OC1(CC1)C1=C(C=C(C=C1)C(C(=O)OCC1=CC=CC=C1)=C)F>O.O.[Pd].[HH].C(C)(=O)OCC>[Si](C)(C)(C(C)(C)C)OC1(CC1)C1=C(C=C(C=C1)C(C(=O)O)C)F | 3 |
[N:1]1[C:6](=[O:7])[NH:5][C:4](=[O:8])[N:3]2[CH2:9][CH2:10][CH2:11][C:2]=12.[F:12][C:13]1[CH:29]=[CH:28][C:16]([C:17]([CH:19]2[CH2:24][CH2:23][N:22]([CH2:25][CH2:26]O)[CH2:21][CH2:20]2)=[O:18])=[CH:15][CH:14]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>CN(C)C=O>[F:12][C:13]1[CH:14]=[CH:15][C:16]([C:1... | 1 |
Cl.CN(C1(CCC2(OCCO2)CC1)C=1C=C(C=CC1)C)C>>CN(C1(CCC(CC1)=O)C=1C=C(C=CC1)C)C | 5 |
[CH3:1][C:2]1[N:3](C(C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[CH:4]=[C:5]([C:7]2[S:8][CH:9]=[CH:10][C:11]=2[NH:12][C:13](=[O:26])[CH2:14][N:15]2[C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[CH2:18][CH2:17][C:16]2=[O:25])[N:6]=1>C(O)(C(F)(F)F)=O>[CH3:1][C:2]1[NH:3][CH:4]=[C:5]([C:7]2[S:8][CH:9]=[CH:10][C:11]=2[NH:12][C:1... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]([CH3:20])([CH3:19])[CH2:10][C:11]([OH:18])([C:14]([F:17])([F:16])[F:15])[CH:12]=O.[NH2:21][C:22]1[CH:31]=[CH:30][CH:29]=[C:28]2[C:23]=1[CH:24]=[N:25][NH:26][C:27]2=[O:32].B(Br)(Br)Br>>[OH:18][C:11]1([C:14]([F:15])([F:17])[F:16])[CH2:10][C:9]([CH3:19])([CH3:20])[C... | 2 |
COC([C@H](CC(C)C)C=1C=C(C=C(C1)N1C(CCCC1)CCCOC)C1=CC=C(C=C1)C(F)(F)F)=O>CO[H].[OH-].[Na+]>COCCCC1N(CCCC1)C=1C=C(C=C(C1)C1=CC=C(C=C1)C(F)(F)F)[C@H](C(=O)O)CC(C)C | 3 |
Cl.N[C@H](C)CSC1N=C(C2C=CC=CC=2)NN=1.SC1N=C(C2C=CC=CC=2)NN=1.C(O[C@@H]1[C@H](OC(=O)C)[C@@H](COC(=O)C)O[C@H]1N1C=NC2C1=NC(Cl)=NC=2Cl)(=O)C.C([O:62][C@@H:63]1[C@H:67]([O:68]C(=O)C)[C@@H:66]([CH2:72][O:73]C(=O)C)[O:65][C@H:64]1[N:77]1[C:101]2[N:100]=[C:99]([Cl:102])[N:98]=[C:81]([NH:82][C@H:83]([CH3:97])[CH2:84][S:85][C:8... | 1 |
N(N)C(=O)OCC.OC(C(=S)N1CC2=C(CC1)N=C(O2)C2=CC=CC=C2)CC>>OC(C(N1CC2=C(CC1)N=C(O2)C2=CC=CC=C2)=NNC(=O)OCC)CC | 5 |
C(C=C)N1C=C(C2=C1C(=NC=1C=CC=CC21)O[C@@H]2C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC)C>>C(C=C)N1C=C(C2=C1C(=NC=1C=CC=CC21)O[C@@H]2C[C@H](NC2)C(=O)OC)C | 5 |
C(C)(C)(C)OC(N[C@@H](CN1CCN(CC1)C)C1=CC=C(C=C1)OCC(CCC)C)=O>ClCCl.C(=O)(C(F)(F)F)O>CC(COC1=CC=C(C=C1)C(CN1CCN(CC1)C)N)CCC | 3 |
FC1=C(C(=CC=C1)F)N1C(NCC2=C1N=C(N=C2C2=C(C=CC(=C2)C(=O)NC(C)C)C)NCCN(C(OC(C)(C)C)=O)C)=O>>FC1=C(C(=CC=C1)F)N1C(NCC2=C1N=C(N=C2C=2C=C(C(=O)NC(C)C)C=CC2C)NCCNC)=O | 5 |
[N:1]([C:4]1[S:8][C:7]([C:9]2[CH:10]=[C:11]3[C:15](=[CH:16][CH:17]=2)[N:14]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH:13]=[C:12]3[C:25]2[CH:30]=[CH:29][CH:28]=[C:27]([N:31]3[CH2:36][CH2:35][O:34][CH2:33][CH2:32]3)[N:26]=2)=[N:6][N:5]=1)=[N+]=[N-]>CO.C1COCC1.[Pd].CC([O-])=O.CC([O-])=O.[Pb+2]>[NH2:1][C:... | 1 |
C(\C=C/C(=O)O)(=O)O.NC1=C2C(=NC=N1)N(N=C2C2=CC(=C(C=C2)NC(=O)C=2N(C1=CC=CC=C1C2)C)OC)C2CCN(CC2)CC=2N=C(NC2)C>>C(\C=C/C(=O)O)(=O)O.C(\C=C/C(=O)O)(=O)O.NC1=C2C(=NC=N1)N(N=C2C2=CC(=C(C=C2)NC(=O)C=2N(C1=CC=CC=C1C2)C)OC)C2CCN(CC2)CC=2N=C(NC2)C | 5 |
C(C)OC(=O)C1(CC1)CN>ClCCl.CC(=O)C.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C)OC(=O)C1(CC1)CNC(C)C | 3 |
Cl.Cl.ClC1=NN(C=C1NCC)C=1C=NC=CC1>[OH-].[Na+]>ClC1=NN(C=C1NCC)C=1C=NC=CC1 | 3 |
[C-]#N.[Zn+2].[C-]#N.C(C)(C)(C)OC(=O)C1=NC=C(C=C1[N+](=O)[O-])Br>>C(C)(C)(C)OC(=O)C1=NC=C(C=C1[N+](=O)[O-])C#N | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COC1=C(C=CC(=C1)C1CCNCC1)NC1=NC=C(C(=N1)CCC1=C(C=CC=C1)CC(=O)OC)C(F)(F)F>ClCCl>COC=1C=C(C=CC1NC1=NC=C(C(=N1)CCC1=C(C=CC=C1)CC(=O)OC)C(F)(F)F)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.FC(C=1C=C(CN(C2=NC=C(C=N2)OCCCC(=O)OCC)CC2=C(C=CC(=C2)C(F)(F)F)NCC)C=C(C1)C(F)(F)F)(F)F>>FC(C=1C=C(CN(C2=NC=C(C=N2)OCCCC(=O)OCC)CC2=C(C=CC(=C2)C(F)(F)F)N(C(=O)NCC)CC)C=C(C1)C(F)(F)F)(F)F | 5 |
S1CCC(CC1)CO>ClCCl.c1ccncc1.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)OCC1CCSCC1 | 3 |
FC(F)(F)C1C=C(NC(=O)NC2C=CC(C3SC(CCC(O)=O)=NC=3)=CC=2)C=CC=1.[CH3:31][C:32]([CH3:59])([CH2:37][CH2:38][C:39]1[S:40][C:41]([C:44]2[CH:49]=[CH:48][C:47]([NH:50][C:51]([N:53]3[CH2:58][CH2:57][O:56][CH2:55][CH2:54]3)=[O:52])=[CH:46][CH:45]=2)=[CH:42][N:43]=1)[C:33]([O:35]C)=[O:34]>>[CH3:31][C:32]([CH3:59])([CH2:37][CH2:38]... | 2 |
C(C=C)[Mg]Br.C1(=CC=CC2=CC=CC=C12)C#CC=O>C1CCCO1>C1(=CC=CC2=CC=CC=C12)C#CC(CC=C)O | 3 |
[O:1]=[C:2]1[C:7]2=[CH:8][C:9]3[CH:10]=[CH:11][C:12]([C:15](O)=[O:16])=[CH:13][C:14]=3[N:6]2[C:5]2([CH2:20][CH2:19][CH2:18]2)[CH2:4][NH:3]1.CCN=C=NCCCN(C)C.Cl.Cl.[F:34][C:35]1[CH:41]=[CH:40][C:38]([NH2:39])=[CH:37][C:36]=1[N+:42]([O-:44])=[O:43]>C(Cl)Cl.CN(C1C=CN=CC=1)C.O>[F:34][C:35]1[CH:41]=[CH:40][C:38]([NH:39][C:15... | 2 |
C([O:4][C@@H:5]1[NH:8][C:7](=O)[C@H:6]1[NH:10][C:11](=[O:26])[C:12]([C:16]1[N:17]=[C:18]([NH:21][C:22](=[O:25])[CH2:23][Cl:24])[S:19][CH:20]=1)=[N:13][O:14][CH3:15])(=O)C.[N-:27]=[N+:28]=[N-:29].[Na+].O>CN(C=O)C>[N:27]([CH:7]1[NH:8][C:5](=[O:4])[C@H:6]1[NH:10][C:11](=[O:26])[C:12]([C:16]1[N:17]=[C:18]([NH:21][C:22](=[O... | 1 |
[NH:1](C(OC(C)(C)C)=O)[C@H:2]([C:13]([OH:15])=[O:14])[CH2:3][CH2:4][CH2:5][NH:6][C:7](=[NH:12])[NH:8][N+:9]([O-:11])=[O:10].Cl.CC(O)=O.CO>CCOCC>[NH2:1][C@H:2]([C:13]([OH:15])=[O:14])[CH2:3][CH2:4][CH2:5][NH:6][C:7](=[NH:12])[NH:8][N+:9]([O-:11])=[O:10] | 1 |
ClC=1C(=NC=C(C1NC1=C(C=C(C=C1)F)C)C(=O)N1CCC(CC1)C1=CC=C(C=C1)F)S(=O)(N)=NC(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>ClC=1C(=NC=C(C1NC1=C(C=C(C=C1)F)C)C(=O)N1CCC(CC1)C1=CC=C(C=C1)F)S(=O)(N)=N | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:27]=[CH:28][C:29]=1[F:30])[CH2:5][N:6]1[CH2:15][CH2:14][C:13]2[C:8](=[C:9]([O:24]C)[C:10](=[O:23])[N:11]([CH3:22])[C:12]=2[N:16]([CH3:21])[S:17]([CH3:20])(=[O:19])=[O:18])[C:7]1=[O:26].C(OCC)C>Br.C(O)(=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:27]=[CH:28][C:29]=1[F:30])[CH2:5][N:6]1[CH2:15][CH2:14][... | 1 |
C(C1=CC=CC=C1)SC1=C(C=C(C=C1)Cl)CC(=O)OC>CC#N.O.C(C)(=O)O.ClN1C(=O)N(C(=O)C1(C)C)Cl>ClC=1C=CC(=C(C1)CC(=O)OC)S(=O)(=O)Cl | 3 |
N1N=NC=C1.ClC1=NC=C(C=C1Cl)[N+](=O)[O-]>O.C1CCCO1.C([O-])([O-])=O.[K+].[K+]>ClC=1C(=NC=C(C1)[N+](=O)[O-])N1N=CC=N1 | 3 |
CS(=O)(=O)Cl.C(C)(C)(C)OC(=O)NC1=C(C=CC=C1)NC(=O)C1=NC=C(C=C1)CO>>C(C)(C)(C)OC(=O)NC1=C(C=CC=C1)NC(=O)C1=NC=C(C=C1)COS(=O)(=O)C | 5 |
BrCC1=NN(C2=CC=CC=C12)S(=O)(=O)C1=CC=C(C=C1)C.COC1=NC(=NC(=C1)C)N1CCC2(C(NCCO2)=O)CC1>C1CCCO1.[H-].[Na+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)([O-])[O-].[Cs+].[Cs+]>N1N=C(C2=CC=CC=C12)CN1CCOC2(C1=O)CCN(CC2)C2=NC(=CC(=N2)OC)C | 3 |
C(CC(=O)OCC)(=O)OCC.ClC1=CC=C(C(=N)N)C=C1>>ClC1=CC=C(C=C1)C1=NC(=CC(=N1)O)O | 5 |
BrC(C(=O)OC)(C)C.NC1=CC(=C(OCCN2C[C@H](N([C@H](C2)C)CC(=O)OC(C)(C)C)C)C=C1)CC>C(O)([O-])=O.[Na+]>C(C)(C)(C)OC(CN1[C@@H](CN(C[C@@H]1C)CCOC1=C(C=C(C=C1)NC(C(=O)OC)(C)C)CC)C)=O | 3 |
C(C)(C)(C)OC(=O)N1CCN(CC1)[C@H]1[C@H](CCCC1)C(=O)OCC>>C(C)(C)(C)OC(=O)N1CCN(CC1)[C@H]1[C@@H](CCCC1)C(=O)OCC | 5 |
[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]=1[Mg]Br.Br[C:15]1[C:24]2[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=2)[CH:18]=[CH:17][C:16]=1[CH3:25].P.C1(P(C2C=CC=CC=2)CCCCP(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(COC2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2OCP(C2C=CC=CC=2)C2C=CC=CC=2)C2C=CC=CC=2)C... | 1 |
ClC1=C(C(=NC=N1)N)C1=NOC=C1.N[C@@H](CC)C=1N(C(C2=C(C=CC=C2C1)F)=O)C1=CC=CC=C1>C(CCC)O.C(C)(C)N(C(C)C)CC>NC1=C(C(=NC=N1)N[C@@H](CC)C=1N(C(C2=C(C=CC=C2C1)F)=O)C1=CC=CC=C1)C1=NOC=C1 | 3 |
C(OC1=CC=C(C=C1)[N+](=O)[O-])([O-])=O.NCCOCCOCCNC1=C2C(N(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O)=O>N(C)(C)C=O.O.CCN(CC)CC>O=C1NC(CCC1N1C(C2=CC=CC(=C2C1=O)NCCOCCOCCNC(O[C@H]1C[C@H](C=C2C=C[C@@H]([C@@H]([C@@H]12)CC[C@H]1OC(C[C@@H](C1)OC)=O)C)C)=O)=O)=O | 4 |
C(C)(C)(C)OC(CN1C(=NC2=C1C=CC(=C2)NS(=O)(=O)C2=CC=C(C=C2)F)CCC)=O>C(=O)(C(F)(F)F)O>FC1=CC=C(C=C1)S(=O)(=O)NC1=CC2=C(N(C(=N2)CCC)CC(=O)O)C=C1 | 3 |
BrC1=NC=C(C=C1)[N+](=O)[O-]>N(C)(C)C=O.ClCCl.[Cu+].[C-]#N>[N+](=O)([O-])C=1C=CC(=NC1)C#N | 3 |
Cl.[CH3:2][O:3][C:4]1[CH:9]=[C:8]([CH2:10][O:11][CH3:12])[CH:7]=[C:6]([O:13][CH3:14])[C:5]=1[C:15]1[N:16]2[N:22]=[C:21]([O:23][CH3:24])[CH:20]=[C:17]2[S:18][CH:19]=1.[N:25]([O-])=[O:26].[Na+].[OH-].[Na+]>C(OCC)(=O)C.O>[CH3:2][O:3][C:4]1[CH:9]=[C:8]([CH2:10][O:11][CH3:12])[CH:7]=[C:6]([O:13][CH3:14])[C:5]=1[C:15]1[N:16]... | 1 |
FC1=C2C(=NC=NC2=C(C=C1)F)NCCC1=CC(=C(C=C1)OC1=NC=CC(=C1)C(F)(F)F)OC>ClCCl.B(Br)(Br)Br>FC1=C2C(=NC=NC2=C(C=C1)F)NCCC=1C=CC(=C(C1)O)OC1=NC=CC(=C1)C(F)(F)F | 3 |
C(#N)C1=C(C=C(C=C1)C(=NS(=O)CC(C)C)C=1N(C=NC1)C1=CC=C(C=C1)F)F>>Cl.Cl.NC(C)(C=1N(C=NC1)C1=CC=C(C=C1)F)C1=CC(=C(C#N)C=C1)F | 5 |
BrC1=CC=CC(=N1)C(C)(C)O>ClCCl.CCN(CC)CC.CS(=O)(=O)OS(=O)(=O)C>BrC1=NC(=CC=C1)C(=C)C | 3 |
BrC=1C(=C(C(=NC1)NC(CC1=CC=C(C=C1)S(=O)(=O)C)=S)C1=CC(=CC=C1)C(F)(F)F)C>>BrC=1C(=C(C(=NC1)NC(CC1=CC=C(C=C1)S(=O)(=O)C)=NO)C1=CC(=CC=C1)C(F)(F)F)C | 5 |
[NH2:1][C:2]1[CH:3]=[C:4]([Cl:31])[CH:5]=[C:6]2[C:10]=1[NH:9][C:8]([C:11]([NH2:13])=[O:12])=[C:7]2[S:14]([N:17]1[CH2:22][CH2:21][O:20][C@H:19]([CH2:23][O:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[CH2:18]1)(=[O:16])=[O:15].[C:32]([NH:36][C:37]([N:39]1[CH2:44][CH2:43][C:42](=O)[CH2:41][CH2:40]1)=[O:38])([CH3:35]... | 2 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[CH:10][C:11]3[S:17][CH2:16][CH2:15][C:14]([C:18]([NH:20][C:21]4[CH:26]=[CH:25][C:24]([CH2:27][N:28]5[CH2:33][CH2:32][CH2:31][CH2:30][CH2:29]5)=[CH:23][CH:22]=4)=[O:19])=[CH:13][C:12]=3[CH:34]=2)=[CH:4][CH:3]=1.[CH3:35][I:36]>CN(C)C=O>[I-:36].[CH3:1][C:2]1[CH:3]=[CH:4][C:5](... | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:12][CH:11]([CH2:13][OH:14])[O:10][C:9]2=[O:15])=[CH:4][CH:3]=1.C([O-])([O-])=O.[K+].[K+].S(O[CH2:33][CH2:34][CH:35]([OH:37])[CH3:36])(C1C=CC(C)=CC=1)(=O)=O>CC(CC)=O>[OH:37][CH:35]([CH3:36])[CH2:34][CH2:33][O:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]2[CH2:12][CH:11]([CH2:13][OH:14])[O:10... | 1 |
[CH2:1]([C:3]([OH:5])=[O:4])[CH3:2].[O:6]=[C:7]1[CH2:12]CC[CH2:9][CH2:8]1.O.[OH-].[Li+].Cl>CO.O>[O:6]=[C:7]1[CH2:8][CH2:9][CH:1]([C:3]([OH:5])=[O:4])[CH2:2][CH2:12]1 | 2 |
[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[C:10]([C:12]#[N:13])=[N:9][C:8]([C@@H:14]([NH:16][C:17]1[N:25]=[CH:24][N:23]=[C:22]3[C:18]=1[N:19]=[CH:20][N:21]3[CH2:26][C:27]1[CH:32]=[CH:31][C:30]([O:33][CH3:34])=[CH:29][CH:28]=1)[CH3:15])=[CH:7]2.Cl.[NH2:36][OH:37].[OH-].[Na+].O>CCO>[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:... | 1 |
O=C1CCC(CC1)NC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C>>FC(S(=O)(=O)OC1=CCC(CC1)NC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)(F)F | 5 |
[F:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[NH:9][C:10]1[C:19]2[C:14](=[CH:15][C:16]([N:20]3[CH2:25][CH2:24][N:23]([CH3:26])[CH2:22][CH2:21]3)=[CH:17][CH:18]=2)[N:13]=[N:12][C:11]=1[C:27]#[N:28].[OH-:29].[K+]>CC(O)(C)C>[F:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[NH:9][C:10]1[C:19]2[C:14](=[CH:15][C:16... | 2 |
COC1=C(C=C(C=N1)CCO)C(F)(F)F>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>COC1=C(C=C(C=N1)CC=O)C(F)(F)F | 3 |
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