smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C[O:2][C:3]([C:5]1[S:9][C:8]([N:10]2[CH2:15][CH2:14][N:13]([C:16](=[O:23])[C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)[CH2:12][CH2:11]2)=[N:7][CH:6]=1)=[O:4].Cl.NO.C[O-].[Na+].CO.Cl>O1CCOCC1>[C:16]([N:13]1[CH2:14][CH2:15][N:10]([C:8]2[S:9][C:5]([C:3]([OH:4])=[O:2])=[CH:6][N:7]=2)[CH2:11][CH2:12]1)(=[O:23])[C:17]1[CH... | 1 |
[CH:1]1([C:5]2[N:6]=[C:7]([CH2:10][CH2:11][C:12]3[CH:36]=[CH:35][N:15]4[C:16](=[O:34])[C:17](/[CH:26]=[C:27](\[CH3:33])/[C:28]([O:30]CC)=[O:29])=[C:18]([N:20]5[CH2:25][CH2:24][O:23][CH2:22][CH2:21]5)[N:19]=[C:14]4[CH:13]=3)[S:8][CH:9]=2)[CH2:4][CH2:3][CH2:2]1.[OH-].[Na+]>CO>[CH:1]1([C:5]2[N:6]=[C:7]([CH2:10][CH2:11][C:... | 1 |
[N+](=[N-])=CC(=O)OCC.C1(CC1)C(=O)Cl>C(C)OCC>C(C)OC(C(C(=O)C1CC1)=[N+]=[N-])=O | 3 |
FC(F)SC=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=C(C#N)C=CC=C2>>FC(S(=O)(=O)C=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=C(C#N)C=CC=C2)F | 5 |
Cl.[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]([NH:15]C(=O)OC(C)(C)C)[CH2:10][CH2:11][N:12]([CH3:14])[CH3:13])=[CH:5][CH:4]=1>C(Cl)Cl.CO>[Cl:2][C:3]1[CH:4]=[CH:5][C:6]([CH:9]([NH2:15])[CH2:10][CH2:11][N:12]([CH3:14])[CH3:13])=[CH:7][CH:8]=1 | 1 |
BrC=1C=CC(=NC1)C(CC1OCCCC1)=O>O.CO[H].[Na+].[BH4-]>BrC=1C=CC(=NC1)C(CC1OCCCC1)O | 3 |
NC1=NC=CC2=C1C(=CS2)C=2C=C1C=CC=C(C1=CC2)C(=O)NC2=CC=CC=C2>N(C)(C)C=O.IN1C(CCC1=O)=O>NC1=NC=C(C2=C1C(=CS2)C=2C=C1C=CC=C(C1=CC2)C(=O)NC2=CC=CC=C2)I | 3 |
ClC1=C(C(=O)OC)C=CC(=C1C(=O)NC(CCl)(C)C)S(=O)(=O)C>CO[H].[OH-].[Na+]>ClC1=C(C(=O)O)C=CC(=C1C=1OCC(N1)(C)C)S(=O)(=O)C | 3 |
[C:1]([O:5][C:6]([N:8]1[C@@H:12]([CH:13]=O)[CH2:11][O:10][C:9]1([CH3:16])[CH3:15])=[O:7])([CH3:4])([CH3:3])[CH3:2].[C:17]([CH:22]=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)([O:19][CH2:20][CH3:21])=[O:18]>C1(C)C=CC=CC=1>[C:1]([O:5][C:6]([N:8]1[C@@H:12](/[CH:13]=[CH:22]/[C:17]([O:19][CH2:20][CH3:21])=[O:18])[CH2:11][O:10][C... | 1 |
FC1=CC=C(N)C=C1.C(C)(C)(C)OC(=O)N1C=2C=CC(=NC2CCC1)C(C(=O)O)C>C1CCCO1.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC1=CC=C(C=C1)NC(C(C)C=1N=C2CCCN(C2=CC1)C(=O)OC(C)(C)C)=O | 3 |
[C:1]([C:3]1[CH:53]=[CH:52][C:6]2[N:7](COCC[Si](C)(C)C)[C:8]([C:10]([C:22]3[C:30]([CH2:31][CH3:32])=[CH:29][C:28]([CH3:33])=[C:27]4[C:23]=3[CH:24]=[CH:25][N:26]4S(C3C=CC(C)=CC=3)(=O)=O)([O:15][CH2:16][C:17]([O:19]CC)=[O:18])[C:11]([F:14])([F:13])[F:12])=[N:9][C:5]=2[CH:4]=1)#[N:2].C(C1C=CC2N=C(C(C3C(CC)=CC(C)=C4C=3C=CN... | 1 |
FC(OC1=CC=C(C=C1)/C=C/C=1OC=C(N1)COC1=CC=C(CSCCN2N=NC=C2)C=C1)(F)F>>FC(OC1=CC=C(C=C1)/C=C/C=1OC=C(N1)COC1=CC=C(C=C1)CS(=O)CCN1N=NC=C1)(F)F | 5 |
[Si]([O:8][C:9]1[CH:10]=[CH:11][C:12]([CH:23]=O)=[C:13]([NH:15][C:16](=[O:22])OC(C)(C)C)[CH:14]=1)(C(C)(C)C)(C)C.[NH:25]1[C:29]2[CH:30]=[CH:31][CH:32]=[CH:33][C:28]=2[N:27]=[C:26]1[CH2:34]C(OCC)=O.N1CCCCC1.F.F.F.C(N(CC)CC)C>C(O)C.C(#N)C>[NH:25]1[C:29]2[CH:30]=[CH:31][CH:32]=[CH:33][C:28]=2[N:27]=[C:26]1[C:34]1[C:16](=[... | 1 |
C(C)(C)(C)OC(NCC(=O)N1[C@@H](CCC1)C#N)=O>>FC(C(=O)O)(F)F.NCC(=O)N1[C@@H](CCC1)C#N | 5 |
C(C)(C)(C)C=1C=C(C=C(C1)C(C)(C)C)NC1=C(C=C(C(=O)OC)C=C1)[N+](=O)[O-]>C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.[Zn].C(C)(=O)O>C(C)(C)(C)C=1C=C(C=C(C1)C(C)(C)C)N1C(=NC2=C1C=CC(=C2)C(=O)O)C(F)(F)F | 3 |
COC(CC=1SC(=CC1)C=1N=C(SC1)N)=O.C(C)(C)(C)OC(=O)NCC=1OC2=C(C1)C=C(C=C2)C(=O)O>C1(=CC=NC=C1)N(C)C.ClCCl.C(C)(C)N(C(C)C)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>COC(CC=1SC(=CC1)C=1N=C(SC1)NC(=O)C=1C=CC2=C(C=C(O2)CNC(=O)OC(C)(C)C)C1)=O | 3 |
[CH2:1]([NH2:17])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].N1C=CC=CC=1.Cl.[C:25](Cl)(=[O:32])[C:26]1[CH:31]=[CH:30][CH:29]=[N:28][CH:27]=1.O>C(#N)C>[CH2:1]([NH:17][C:25](=[O:32])[C:26]1[CH:31]=[CH:30][CH:29]=[N:28][CH:27]=1)[CH2:2][CH2:3][CH2:4][CH2... | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([O:11][CH2:12][CH:13]2[CH2:17][C:16]3[CH:18]=[CH:19][CH:20]=[C:21](Br)[C:15]=3[O:14]2)(=[O:10])=[O:9])=[CH:4][CH:3]=1.[Cl:23][C:24]1[CH:29]=[CH:28][C:27]([Cl:30])=[CH:26][C:25]=1B(O)O>>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([O:11][CH2:12][CH:13]2[CH2:17][C:16]3[CH:18]=[CH:19][CH:20]... | 1 |
Cl[C:2]1[CH:7]=[C:6]([C:8]2[S:9][CH:10]=[C:11]([C:13]3[C:18](=[O:19])[NH:17][C:16]([CH3:20])=[C:15]([C:21]([OH:23])=[O:22])[CH:14]=3)[N:12]=2)[CH:5]=[CH:4][N:3]=1.C[O:25][C:26]1[CH:27]=C(C=CN=1)C(N)=S>CCO>[CH2:26]([O:25][C:2]1[CH:7]=[C:6]([C:8]2[S:9][CH:10]=[C:11]([C:13]3[C:18](=[O:19])[NH:17][C:16]([CH3:20])=[C:15]([C... | 2 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:8][C:9]([C:11]2[O:19][C:18]3[C:13](=[N:14][C:15]([C:20]([O:22]C)=[O:21])=[CH:16][CH:17]=3)[C:12]=2[NH:24][C:25]([C@H:27]2[CH2:32][CH2:31][C@H:30]([N:33]3[CH2:38][CH2:37][O:36][CH2:35][C:34]3=[O:39])[CH2:29][CH2:28]2)=[O:26])=[O:10])=[N:6][CH:7]=1.[OH-].[Na+].Cl>O1CCCC1>[Cl:1][C:2]1[CH... | 1 |
[H-].[Na+].[Cl:3][C:4]1[CH:9]=[C:8]([NH:10][C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([F:17])[C:12]=2[F:18])[N:7]=[CH:6][N:5]=1.Br[CH2:20][C:21]#[N:22].[Cl-].[NH4+]>O1CCCC1>[Cl:3][C:4]1[CH:9]=[C:8]([N:10]([CH2:20][C:21]#[N:22])[C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([F:17])[C:12]=2[F:18])[N:7]=[CH:6][N:5]=1 | 1 |
ClC(C(=O)OCC)C=O.C1(CC1)C=1C=CC=2N(C1)C=C(N2)CC(N)=S>c1ccncc1.CCO[H]>C1(CC1)C=1C=CC=2N(C1)C=C(N2)CC=2SC(=CN2)C(=O)OCC | 3 |
FC1=C(C=CC=C1)C=1N=NN(C1C=1N=CN(C1)C1=NC=C(C(=O)O)C=C1)C>>FC1=C(C=CC=C1)C=1N=NN(C1C=1N=CN(C1)C1=NC=C(C(=O)N)C=C1)C | 5 |
CN(C)\C=N\NC(=O)C1=CC=CC(=N1)N=CN(C)C>C1(=CC=CC=C1)C.[OH-].[Na+].C(C)(=O)O.C(C)(C)N>C(CC)N1C(=NN=C1)C1=CC=CC(=N1)N | 3 |
C1(=CC=CC=C1)CC1=C(C(=O)NC2=CC=C(C(=O)OC)C=C2)C=CC=C1>CCO[H].[OH-].[Na+]>C1(=CC=CC=C1)CC1=C(C(=O)NC2=CC=C(C(=O)[O-])C=C2)C=CC=C1.[Na+] | 3 |
C(=O)(OC(C)(C)C)N1[C@H](C(=O)O)CCC1.NC=1C=C2SC=3C=CC=C(C3SC2=CC1)C1=CC(=CC(N1)=O)N1CCOCC1>>O1CCN(CC1)C=1C=C(NC(C1)=O)C1=C2SC=3C=CC(=CC3SC2=CC=C1)NC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C | 5 |
C([O:5][C:6](=[O:36])[CH2:7][C:8]1[C:9]([CH3:35])=[N:10][N:11]([CH2:14][C:15]2[CH:20]=[CH:19][C:18]([NH:21][C:22]([C:24]3[O:25][C:26]4[C:33]([Cl:34])=[CH:32][CH:31]=[CH:30][C:27]=4[C:28]=3[CH3:29])=[O:23])=[CH:17][CH:16]=2)[C:12]=1[CH3:13])(C)(C)C.FC(F)(F)C(O)=O>ClCCl>[Cl:34][C:33]1[C:26]2[O:25][C:24]([C:22]([NH:21][C:... | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]([C:11]2[CH:16]=[CH:15][C:14]([CH2:17][N:18]3[CH2:23][CH2:22][N:21]([CH3:24])[CH2:20][CH2:19]3)=[CH:13][CH:12]=2)=[O:10])=[CH:4][C:3]=1[NH:25][C:26]1[N:31]=[C:30]([C:32]2[CH:37]=[CH:36][CH:35]=[N:34][CH:33]=2)[CH:29]=[CH:28][N:27]=1.[CH3:38][S:39]([OH:42])(=[O:41])=[O:40]>C(Cl... | 1 |
COCC(CC(=O)OC)=O>>CN(C)C=C(C(=O)OC)C(COC)=O | 5 |
ClC1=C(C=CC(=C1)Cl)S.ClC1=C2C(=NC=C1C#N)C=CS2>N(C)(C)C=O>ClC1=C(C=CC(=C1)Cl)SC1=C2C(=NC=C1C#N)C=CS2 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([F:8])[C:3]=1[C:9]1[NH:13][C:12](=[O:14])[N:11]([C:15]2[CH:22]=[CH:21][C:18]([C:19]#[N:20])=[CH:17][CH:16]=2)[N:10]=1.S(=O)(=O)(O)[OH:24]>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([F:8])[C:3]=1[C:9]1[NH:13][C:12](=[O:14])[N:11]([C:15]2[CH:22]=[CH:21][C:18]([C:19]([NH2:20])=[O:24])=[CH... | 1 |
FC(C1=NC=CC(=C1)CO)(F)F>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)OCC1=CC(=NC=C1)C(F)(F)F | 3 |
FC=1C(NC=CC1C#N)=O>CCN(CC)CC.CCO[H].Cl.NO>FC1=C(/C(/NO)=N/[H])C=CN=C1O | 3 |
[F:1][C:2]1[CH:10]=[C:9]([F:11])[C:8]([F:12])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].[C:13](O)(=O)C>C1(C)C=CC=CC=1.C[Si](C=[N+]=[N-])(C)C.CCCCCC.CCOC(C)=O>[CH3:13][O:5][C:4](=[O:6])[C:3]1[CH:7]=[C:8]([F:12])[C:9]([F:11])=[CH:10][C:2]=1[F:1] | 2 |
CC1=C(C(=CC=C1)C1=CC=CC=C1)C=O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.C[Si](C(F)(F)F)(C)C>FC(C(O)C1=C(C=CC=C1)C1=CC(=CC=C1)C)(F)F | 3 |
[CH2:1]([P:8]([NH:17][C@H:18]([C:20]([N:22]1[CH2:36][CH2:35][CH2:34][C@H:23]1[C:24]([N:26]1[CH2:33][CH2:32][CH2:31][C@H:27]1[C:28]([OH:30])=[O:29])=[O:25])=[O:21])[CH3:19])([CH2:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[O:9])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.[O-2].[Ca+2:39]>C(OCC)(=O)C>[Ca+2:39].[CH2... | 1 |
COCCC(=O)O.C(#N)C1=CC=C(C[C@@]23C(N(C(N3C[C@H](C2)N)=O)C2=CC(=CC(=C2)Cl)Cl)=O)C=C1>C1CCCO1.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(#N)C1=CC=C(C[C@@]23C(N(C(N3C[C@H](C2)NC(CCOC)=O)=O)C2=CC(=CC(=C2)Cl)Cl)=O)C=C1 | 3 |
CN([C@@H](COC=1C=C(C(=NC1)Cl)Br)C)C>C(C)(=O)OCC.O.C1(=CC=C(C=C1)S(=O)(=O)O)C>C1(=CC=C(C=C1)S(=O)(=O)O)C.CN([C@@H](COC=1C=C(C(=NC1)Cl)Br)C)C | 3 |
Cl[C:2]1[N:7]=[C:6]([N:8]2[C@@H:12]([CH:13]([CH3:15])[CH3:14])[CH2:11][O:10][C:9]2=[O:16])[CH:5]=[CH:4][N:3]=1.[F:17][C:18]1[CH:23]=[C:22]([C:24]2([CH3:27])[CH2:26][CH2:25]2)[CH:21]=[CH:20][C:19]=1[C@@H:28]([NH2:30])[CH3:29].CCN(C(C)C)C(C)C.C(O)(C(F)(F)F)=O>CS(C)=O>[F:17][C:18]1[CH:23]=[C:22]([C:24]2([CH3:27])[CH2:25][... | 1 |
ClC1=NC=CC(=N1)N1C(OC[C@@H]1C(C)C)=O.N1(C=CC=C1)C=1C=C(C=CC1)C(C)N>>N1(C=CC=C1)C=1C=C(C=CC1)[C@@H](C)NC1=NC=CC(=N1)N1C(OC[C@@H]1C(C)C)=O.N1(C=CC=C1)C=1C=C(C=CC1)[C@H](C)NC1=NC=CC(=N1)N1C(OC[C@@H]1C(C)C)=O | 5 |
C(#N)C=1C=C(C=CC1)C(C)(C)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>NC(C)(C)C=1C=C(C#N)C=CC1 | 3 |
C([O:3][C:4](=[O:38])[CH2:5][NH:6][C:7]([C:9]1[C:14]([OH:15])=[C:13]([CH3:16])[N:12]=[C:11]([CH2:17][CH:18]2[CH2:23][CH2:22][N:21]([C:24]3[CH:29]=[CH:28][C:27]([C:30]4[CH:35]=[CH:34][C:33]([CH2:36][OH:37])=[CH:32][CH:31]=4)=[CH:26][CH:25]=3)[CH2:20][CH2:19]2)[N:10]=1)=[O:8])C.[OH-].[Na+]>CO.O1CCCC1>[OH:15][C:14]1[C:9](... | 1 |
[F:1][C@:2]([C:14]([F:17])([F:16])[F:15])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[C:3](Cl)=[O:4].[H-].[Al+3].[Li+].[H-].[H-].[H-].Cl>CCOCC>[F:1][C@:2]([C:14]([F:15])([F:16])[F:17])([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])[CH2:3][OH:4] | 1 |
[C:1]([C@H:5]1[CH2:10][CH2:9][C@H:8]([O:11][C:12]2[CH:21]=[CH:20][CH:19]=[C:18]3[C:13]=2[CH:14]=[CH:15][C:16]([CH2:22][NH:23][CH:24]2[CH2:27][CH:26]([C:28]([O:30]CC)=[O:29])[C:25]2([CH3:34])[CH3:33])=[CH:17]3)[CH2:7][CH2:6]1)([CH3:4])([CH3:3])[CH3:2].[OH-].[Na+]>CO.O>[C:1]([C@H:5]1[CH2:6][CH2:7][C@H:8]([O:11][C:12]2[CH... | 2 |
C(C)(=O)OC(C)=O.FC1=CC=CC(=N1)OC1=C(C=C(C=C1)CO)O>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.C([O-])([O-])=O.[K+].[K+]>C(C)(=O)OCC1=CC(=C(C=C1)OC1=NC(=CC=C1)F)O | 3 |
[IH:1].CS[C:4]1[NH:5][CH2:6][CH2:7][CH2:8][CH2:9][N:10]=1.C(O)C.O.[NH2:15][NH2:16]>CCOCC>[IH:1].[NH:15]([C:4]1[NH:5][CH2:6][CH2:7][CH2:8][CH2:9][N:10]=1)[NH2:16] | 1 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[CH:9]=[C:10]([CH:27]=[CH:28][CH:29]=2)[CH2:11][N:12]([CH2:25][CH3:26])[CH2:13][CH2:14][CH2:15][NH:16][C:17](=[O:24])[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH:5]=[CH:4][N:3]=1.[NH2:30][CH2:31][CH2:32][C:33]1[CH:38]=[CH:37][C:36]([OH:39])=[CH:35][CH:34]=1>>[CH2:25]([N:12]([CH2:11][C:10... | 1 |
C1(=CC=CC=C1)[C@@H](C)NC(=O)N.ClC1=NC=2CCN(C=3C2C(=C1)N(N3)C(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C(C)C>ClCCl.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>C(C)(C)N1C=2C=3C(=CC(=NC3CC1)NC(=O)N[C@H](C)C1=CC=CC=C1)N(N2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2 | 3 |
[C:1](=[NH:20])([O:3][CH2:4][CH2:5][C:6]1[CH:11]=[CH:10][C:9]([O:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([CH3:19])[N:14]=2)=[CH:8][CH:7]=1)[NH2:2].[CH:21]([CH:23]([CH2:28][C:29]1[CH:30]=[N:31][C:32]([O:35][CH3:36])=[N:33][CH:34]=1)[C:24](OC)=O)=[O:22].C([O-])([O-])=O.[K+].[K+]>CN1C(=O)CCC1>[CH3:36][O:35][C:32]1[N:31]=[... | 1 |
[CH3:1][C:2]1([CH2:13][N:14]2[CH2:19][CH2:18][N:17]([C:20]([O:22][CH2:23][C:24]3[CH:29]=[CH:28][C:27]([NH:30]C(OC(C)(C)C)=O)=[CH:26][CH:25]=3)=[O:21])[CH2:16][CH2:15]2)[O:6][C:5]2=[N:7][C:8]([N+:10]([O-:12])=[O:11])=[CH:9][N:4]2[CH2:3]1.FC(F)(F)C(O)=O.C(=O)([O-])O.[Na+]>C(Cl)Cl>[CH3:1][C:2]1([CH2:13][N:14]2[CH2:15][CH2... | 1 |
[CH3:1][C@@H:2](CCCC1C=CC=CC=1)[C:3](=[O:11])[CH2:4][P:5](=[O:10])([O:8][CH3:9])[O:6][CH3:7].Br[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1>>[CH3:1][C@@H:2]([CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1)[C:3](=[O:11])[CH2:4][P:5](=[O:10]... | 1 |
[C:1](Cl)(=[O:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].[O:15]=[C:16]([CH2:18][N:19]([C:21](=[NH:23])[NH2:22])[CH3:20])[OH:17].N1C=CC=CC=1.C(=O)=O>ClCCl.CC(C)=O>[C:1]([NH:23][C:21](=[NH:22])[N:19]([CH2:18][C:16]([OH:17])=[O:15])[CH3:20])(=[O:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH... | 1 |
ClC1=CC=CC(=C1C(=O)OC)S(=O)(=O)N>O.[OH-].[Na+]>ClC1=C2C(NS(=O)(=O)C2=CC=C1)=O | 3 |
C(C1=CC=CC=C1)ON1[C@@H]2CC[C@H](N(C1=O)C2)C(=O)NOCCOC2CCN(CC2)C(=O)OC(C)(C)C>>ON1[C@@H]2CC[C@H](N(C1=O)C2)C(=O)NOCCOC2CCN(CC2)C(=O)OC(C)(C)C | 5 |
[CH3:1]COCC.[OH-].[K+].CN(N=O)C(N[N+]([O-])=O)=N.[O:18]([C:25]1[CH:26]=[C:27]([CH:44]=[CH:45][CH:46]=1)[CH2:28][O:29][C:30]12[CH2:36][C:33]([CH2:37]/[CH:38]=[CH:39]/[C:40]([O:42][CH3:43])=[O:41])([CH2:34][CH2:35]1)[CH2:32][CH2:31]2)[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>C1COCC1.CC([O-])=O.CC([O-])=O.[Pd+2]>[O:1... | 2 |
[Cl:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[C:4](I)[CH:3]=1.[NH2:13][C:14]1[CH:15]=[C:16]([CH:21]=[CH:22][C:23]=1[NH2:24])[C:17]([O:19][CH3:20])=[O:18].C([O-])([O-])=O.[K+].[K+]>ClC1C=CC=CC=1.C(OCC)(=O)C.[Cu]>[NH2:13][C:14]1[CH:15]=[C:16]([C:17]([O:19][CH3:20])=[O:18])[CH:21]=[CH:22][C:23]=1[NH:24][C:4... | 1 |
C1(=CC=CC=C1)COC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC(C)(C)C>>N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC(C)(C)C | 5 |
[Si:1]([O:8][CH2:9][CH2:10][N:11]1[CH2:19][C:18]2[C:13](=[CH:14][C:15]([N+:20]([O-])=O)=[CH:16][CH:17]=2)[C:12]1=[O:23])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[H][H]>[Pd].CO>[NH2:20][C:15]1[CH:14]=[C:13]2[C:18]([CH2:19][N:11]([CH2:10][CH2:9][O:8][Si:1]([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:2])[CH3:3])[C:12]2=[... | 2 |
BrCCBr.C[Si](Cl)(C)C.[C:10]([O:13][CH2:14]Br)(=[O:12])[CH3:11].[Br-].C(OC[Zn+])(=O)C.Cl[C:24]1[N:29]=[C:28]([O:30][C:31]2[C:32]([F:41])=[C:33]3[C:37](=[CH:38][CH:39]=2)[NH:36][C:35]([CH3:40])=[CH:34]3)[CH:27]=[CH:26][N:25]=1.COC1C=CC=C(OC)C=1C1C=CC=CC=1P(C1CCCCC1)C1CCCCC1.[NH4+].[Cl-]>CN(C=O)C.[Zn].C([O-])(=O)C.[Pd+2].... | 1 |
[OH:1][CH2:2][CH2:3][CH:4]1[CH2:9][CH2:8][CH:7]([OH:10])[CH2:6][CH2:5]1.[C:11]1([C:17](Cl)([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1>N1C=CC=CC=1>[C:17]([O:1][CH2:2][CH2:3][CH:4]1[CH2:9][CH2:8][CH:7]([OH:10])[CH2:6][CH2:5]1)([C:1... | 1 |
BrC1=C(C=C(C=C1C)CCCC(=O)OC)C>CO[H].[Na+].[BH4-]>BrC1=C(C=C(C=C1C)CCCCO)C | 3 |
[CH3:1][C@@:2]12[C@@H:18]([OH:19])[CH2:17][CH2:16][C@H:15]1[C@H:14]1[C@@H:5]([C:6]3[CH:7]=[CH:8][C:9]([OH:20])=[CH:10][C:11]=3[CH2:12][CH2:13]1)[CH2:4][CH2:3]2.[CH3:21][N+:22]1[C:35]2[C:30](=[CH:31][CH:32]=[CH:33][CH:34]=2)[C:29]([C:36]([O:38][C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)=[O:37])=[C:28]2[C:23]=1[CH:24... | 1 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC(COC1=NN(C=C1)C1=CC=C(C(=N1)Cl)C(=O)[O-])(C(F)(F)F)C>ClCCl.C(=O)(C(F)(F)F)O.CCCCCC.CCCC(C)C.CCC(C)CC>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC(COC1=NN(C=C1)C1=CC=C(C(=N1)Cl)C(=O)O)(C(F)(F)F)C | 4 |
C1(=C(C=CC=C1)CC(C)=O)C.COC([C@@H](CI)NC(=O)OC(C)(C)C)=O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N[C@@H](CC(C(C)=O)C1=C(C=CC=C1)C)C(=O)OC | 3 |
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C=5C=CC=CC5)NC(=O)C=6C=CC=CC6)O)O)OC(=O)C=7C=CC=CC7)(CO4)OC(=O)C)O)C)OC(=O)C>O(O[H])[H].C1CCCO1.C(O)([O-])=O.[Na+]>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(... | 3 |
ClC=1C(=CC(=NC1)F)B(O)O.BrC=1C=C(C=NC1)NCC1=CC(=CC=C1)F>>ClC=1C(=CC(=NC1)F)C=1C=NC=C(C1)NCC1=CC(=CC=C1)F | 5 |
[C:1]([OH:5])([CH3:4])([CH3:3])[CH3:2].[C:6](Cl)(Cl)=[O:7].[NH2:10][C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([CH3:17])[N:12]=1.C(N(CC)CC)C.[OH-].[Na+]>O.C(Cl)(Cl)Cl>[C:1]([O:5][C:6](=[O:7])[NH:10][C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([CH3:17])[N:12]=1)([CH3:4])([CH3:3])[CH3:2] | 1 |
NC(C)SCC(CCl)=O>CCO[H]>CC=1SC=C(N1)CCl | 3 |
[CH3:1][N:2]1[C:6]([N:7]([C:15]([O:17]CC(Cl)(Cl)Cl)=O)C(OC(Cl)(Cl)Cl)=O)=[CH:5][CH:4]=[N:3]1.[F:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1[C:30]1[N:31]=[C:32]([N:35]2[CH2:40][CH2:39][NH:38][CH2:37][CH2:36]2)[S:33][CH:34]=1.C(N(C(C)C)CC)(C)C.O>CS(C)=O>[F:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1[C:30]1[N:31... | 1 |
ClC1=NC(=C(C=C1C(=O)O)F)Cl>>ClC1=C(C(=O)N)C=C(C(=N1)Cl)F | 5 |
NC1=NC=C(C=N1)Cl.COC(=O)C1=C(C=CC=C1)S(=O)(=O)N=C=O>ClCCl>ClC=1C=NC(=NC1)NC(=O)NS(=O)(=O)C1=C(C(=O)OC)C=CC=C1 | 3 |
[C:1]1([CH2:7][CH2:8][O:9][CH2:10][CH:11]([C:13]2[CH:18]=[C:17]([O:19]C)[CH:16]=[CH:15][C:14]=2[O:21]C)[CH3:12])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.N1C=CC=CC=1.Cl.N1C=CC=CC=1.O>CCOCC>[C:1]1([CH2:7][CH2:8][O:9][CH2:10][CH:11]([C:13]2[CH:18]=[C:17]([OH:19])[CH:16]=[CH:15][C:14]=2[OH:21])[CH3:12])[CH:2]=[CH:3][CH:4]=[CH:5]... | 1 |
CN(C1=NC=C(C=C1)C=1C(=NN2C1N=C(C=C2O)C)C)C>P(=O)(Cl)(Cl)Cl>CN(C1=CC=C(C=N1)C=1C(=NN2C1N=C(C=C2Cl)C)C)C | 3 |
[NH2:1][C:2]([C:22]1[CH:29]=[CH:28][C:25]([C:26]#[N:27])=[C:24](F)[CH:23]=1)([C:16]1[N:17]([CH3:21])[CH:18]=[N:19][CH:20]=1)[CH2:3][CH2:4][CH2:5][NH:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([OH:15])[CH:10]=1.C([O-])([O-])=O.[Cs+].[Cs+]>CN(C=O)C>[NH2:1][C:2]1([C:16]2[N:17]([CH3:21])[CH:18]=[N:19][CH:20]=2)[C:... | 1 |
C1N2CN3CN1CN(C2)C3.C(C)(C)(C)C=1C=C(CBr)C=C(C1)C(C)(C)C>>C(C)(C)(C)C=1C=C(C=O)C=C(C1)C(C)(C)C | 5 |
[Si]([O:8][C@H:9]([C:48]1[CH:49]=[CH:50][C:51]([OH:59])=[C:52]([NH:54][S:55]([CH3:58])(=[O:57])=[O:56])[CH:53]=1)[CH2:10][NH:11][CH2:12][CH2:13][C:14]1[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH2:22][CH2:23][CH2:24][C:25]2[CH:30]=[CH:29][C:28]([OH:31])=[C:27]([C@@H:32]([C:42]3[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=3)[CH2:33... | 1 |
[CH3:1]OC1C=C(C=C(OC)C=1CC)C(Cl)=O.[C:16]([C:20]1[CH:28]=[C:27]([O:29][CH3:30])[C:23]([C:24](Cl)=[O:25])=[C:22]([O:31][CH3:32])[CH:21]=1)([O:18]C)=[O:17].C(C(CC)(C([O-])=O)C([O-])=O)C>>[C:24]([C:23]1[C:27]([O:29][CH3:30])=[CH:28][C:20]([C:16]([OH:18])=[O:17])=[CH:21][C:22]=1[O:31][CH3:32])(=[O:25])[CH3:1] | 1 |
[F:1][C:2]([F:27])([F:26])[C:3]1([NH:6][C:7]([C:9]2[CH:14]=[CH:13][C:12]([N:15]3[CH2:18][C:17]([F:20])([F:19])[CH2:16]3)=[C:11]([O:21][CH2:22][CH:23]3[CH2:25][CH2:24]3)[N:10]=2)=[O:8])[CH2:5][CH2:4]1.[H-].[Na+].I[CH3:31]>CN(C=O)C>[CH3:31][N:6]([C:3]1([C:2]([F:1])([F:26])[F:27])[CH2:4][CH2:5]1)[C:7]([C:9]1[CH:14]=[CH:13... | 1 |
[C:1]([CH2:4][O:5][C:6]1[C:11](OC)=[CH:10][CH:9]=[CH:8][C:7]=1[CH:14]1[C:22]2[C:17](=[CH:18][CH:19]=[C:20]([O:23][CH2:24][CH2:25][CH3:26])[CH:21]=2)[CH:16]([C:27]2[CH:32]=[CH:31][C:30]3[O:33][CH2:34][O:35][C:29]=3[CH:28]=2)[CH:15]1[CH2:36][C:37]([OH:39])=[O:38])([OH:3])=[O:2].C1C2C(=CC=CC=2)CC1.[OH-:49].[Na+].O.[CH3:52... | 1 |
NC=1C=C(C(=O)OCC)C=CC1.N1=P(N=P(N=P1(Cl)Cl)(Cl)Cl)(Cl)Cl.BrC=1C(=NOC1NS(=O)(=O)C1C(SC=C1)=C=O)C>>BrC=1C(=NOC1NS(=O)(=O)C1=C(SC=C1)C(=O)NC1=CC(=CC=C1)C(=O)O)C | 5 |
O>C1(=CC=C(C=C1)S(=O)(=O)O)C.[O-2].[Zn+2]>CC1=CC=C(C=C1)S(=O)(=O)[O-].[Zn+2].CC1=CC=C(C=C1)S(=O)(=O)[O-] | 3 |
N(=[N+]=[N-])CC1=NN=C(O1)C1=CC=C(C=C1)C1=CC(=CC=C1C)C(=O)NC1CC1>>NCC1=NN=C(O1)C1=CC=C(C=C1)C1=CC(=CC=C1C)C(=O)NC1CC1 | 5 |
CN1C(=NC2=C1C=CC=C2)C(=O)C2=CC=C(C=C2)OC2=NC=CC=C2C#C[Si](C)(C)C>CO[H].C([O-])([O-])=O.[K+].[K+]>C(#C)C=1C(=NC=CC1)OC1=CC=C(C=C1)C(=O)C1=NC2=C(N1C)C=CC=C2 | 3 |
C(O[C:4]1[CH:5]=[C:6]([N:10]2[CH2:16][CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)[CH:7]=[N:8][CH:9]=1)C.[CH2:17](N(CC)CC)C.BrCC1C=CC(CBr)=CC=1>C(O)C>[CH3:17][N:13]1[CH2:14][CH2:15][CH2:16][N:10]([C:6]2[CH:7]=[N:8][CH:9]=[CH:4][CH:5]=2)[CH2:11][CH2:12]1 | 1 |
C(CC#C)O.BrC=1C=C(C=O)C=CC1>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>OCCC#CC=1C=C(C=O)C=CC1 | 3 |
Br[C:2]1[CH:3]=[C:4]([C:8]2([C:19]3[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=3)[C:16]3[C:11](=[C:12]([F:17])[CH:13]=[CH:14][CH:15]=3)[C:10]([NH2:18])=[N:9]2)[CH:5]=[CH:6][CH:7]=1.[N:27]1[CH:32]=[C:31](B(O)O)[CH:30]=[N:29][CH:28]=1>>[F:17][C:12]1[CH:13]=[CH:14][CH:15]=[C:16]2[C:11]=1[C:10]([NH2:18])=[N:9][C:8... | 1 |
[NH:1]1[CH:5]2[C:6]3[N:11]([CH2:12][CH2:13][CH:4]2[S:3][CH:2]1NC)[CH2:10][CH:9]=[CH:8][CH:7]=3.Cl.N1C2C3N(CCC2SC1N(C)S(N(C)C)(=O)=[O:32])CC=CC=3>>[NH:1]1[CH:5]2[C:6]3[N:11]([CH2:12][CH2:13][CH:4]2[S:3][C:2]1=[O:32])[CH2:10][CH:9]=[CH:8][CH:7]=3 | 1 |
N1=CC=C(C=C1)CO.ClC1=NC=CC=C1O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC1=NC=CC=C1OCC1=CC=NC=C1 | 3 |
[C@@H:1]1([N:10]2[C:20]3[N:19]=[C:17]([NH2:18])[NH:16][C:14](=[O:15])[C:13]=3[N:12]=[CH:11]2)[O:9][C@H:6]([CH2:7][OH:8])[C@@H:4]([OH:5])[C@H:2]1[OH:3].[C:21](Cl)(=[O:29])[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH3:28]>CN(C1C=CN=CC=1)C.CN(C)C=O>[C:21]([C@@:1]1([N:10]2[C:20]3[N:19]=[C:17]([NH2:18])[NH:16][C:14](... | 1 |
CC1CCC(NC1)C1=CC=C(C=N1)N.C(N)(=O)C=1C=C(C=NC1)NC(C(=O)O)=O>N(C)(C)C=O.Cl.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>NC=1C=CC(=NC1)C1N(CC(CC1)C)C(C(=O)NC=1C=C(C=NC1)C(=O)N)=O | 3 |
[CH3:1][C:2]1[N:3]=[CH:4][S:5][CH:6]=1.Cl[CH2:8][CH2:9][CH2:10][C:11]([C:13]1[S:14][CH:15]=[CH:16][CH:17]=1)=[O:12]>>[CH3:1][C:2]1[N:3]=[C:4]([C:11]2([C:13]3[S:14][CH:15]=[CH:16][CH:17]=3)[CH2:10][CH2:9][CH2:8][O:12]2)[S:5][CH:6]=1 | 1 |
CI.C1(CCCCC1)N1C(=CC=C1)CN(C)C>C(C)OCC>[I-].C1(CCCCC1)N1C(=CC=C1)C[N+](C)(C)C | 3 |
Br[C:2]1[C:3]([F:14])=[C:4]2[C:8](=[CH:9][C:10]=1[F:11])[NH:7][CH:6]=[C:5]2[CH:12]=[O:13].CC1(C)COB([C:22]2[CH:31]=[CH:30][C:25]([O:26][CH2:27][CH2:28][OH:29])=[CH:24][CH:23]=2)OC1.C(=O)([O-])[O-].[K+].[K+]>C1(C)C=CC=CC=1.CCO.O.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... | 1 |
CC1CCC(C2=CC=CC=C12)=O>Cl.NO.C(C)(=O)[O-].[Na+].C(C)O.O>CC1CCC(C2=CC=CC=C12)=NO | 3 |
C(C)(C)(C)OC(=O)N1[C@@H](CN(CC1)C1=NC(N2C3=C(C(=C(C=C13)Cl)C1=C(C=C(C=C1)F)F)SCC2)=O)C>ClCCl.C(=O)(C(F)(F)F)O>ClC=1C=C2C(=NC(N3C2=C(C1C1=C(C=C(C=C1)F)F)SCC3)=O)N3C[C@H](NCC3)C | 3 |
[Cl:1][C:2]1[C:3]([NH2:11])=[C:4]([NH2:10])[CH:5]=[C:6]([Cl:9])[C:7]=1[Cl:8].[CH:12]([N:15]=[C:16]=S)([CH3:14])[CH3:13].N=C=N.CC1C=CC(S(O)(=O)=O)=CC=1>N1C=CC=CC=1>[CH:12]([NH:15][C:16]1[NH:10][C:4]2[CH:5]=[C:6]([Cl:9])[C:7]([Cl:8])=[C:2]([Cl:1])[C:3]=2[N:11]=1)([CH3:14])[CH3:13] | 1 |
[C:1]1([CH:7]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH2:8][C:9]([C:11]2[CH:12]=[CH:13][C:14](=[O:17])[NH:15][CH:16]=2)=O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Cl.[NH2:25][OH:26].C([O-])(O)=O.[Na+]>>[OH:26]/[N:25]=[C:9](/[C:11]1[CH:12]=[CH:13][C:14](=[O:17])[NH:15][CH:16]=1)\[CH2:8][CH:7]([C:18]1[CH:23]=[CH:22][C... | 1 |
[C:1]([C:4]1[N:9]=[C:8]([CH3:10])[N:7]=[C:6]([C:11]([NH:13][CH2:14][C:15]2[CH:20]=[CH:19][C:18]([F:21])=[C:17]([O:22][CH3:23])[CH:16]=2)=[O:12])[CH:5]=1)(=[O:3])[CH3:2].[CH:24](=O)[C:25]1[CH:30]=[CH:29][CH:28]=[N:27][CH:26]=1.[Cl-].[Al+3].[Cl-].[Cl-].O>C(Cl)Cl>[F:21][C:18]1[CH:19]=[CH:20][C:15]([CH2:14][NH:13][C:11]([C... | 1 |
C(C(=O)C)(=O)O.BrC1=NC(=C(C=C1N)Cl)OC>N(C)(C)C=O.N12CCN(CC1)CC2.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>ClC=1C=C2C(=NC1OC)C=C(N2)C(=O)O | 3 |
C1(=C(C(=CC(=C1)C)C)S(=O)(=O)Cl)C.N1C=CC2=CN=CC=C12>C1CCCO1.[H-].[Na+]>CC1=C(C(=CC(=C1)C)C)S(=O)(=O)N1C=CC=2C=NC=CC21 | 3 |
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