smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[N+](=O)([O-])C1=C(C=CC(=C1)[N+](=O)[O-])CC(=O)O>CO[H].[HH].[Pd].C(C)(=O)O>NC1=CC=C2CC(NC2=C1)=O | 3 |
[CH:1]1([N:6]2[C:11]3[N:12]=[C:13]([NH:17][C:18]4[CH:26]=[CH:25][C:21]([C:22](O)=[O:23])=[CH:20][CH:19]=4)[N:14]=[C:15]([CH3:16])[C:10]=3[CH:9]=[CH:8][C:7]2=[O:27])[CH2:5][CH2:4][CH2:3][CH2:2]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>>[CH:1]1([N:6]2[C:11]... | 2 |
C(C)(C)(C)O[C@H](C(=O)OCC)C1=C(C2=C(N=C(S2)C2=NC(=NC=C2)N2CCN(CC2)C(C)C)C=C1C)C1=CC=C(C=C1)Cl>C1CCCO1.CO[H].[OH-].[Na+]>C(C)(C)(C)O[C@H](C(=O)O)C1=C(C2=C(N=C(S2)C2=NC(=NC=C2)N2CCN(CC2)C(C)C)C=C1C)C1=CC=C(C=C1)Cl | 3 |
C(C)(C)=C(O)C(O)CO.BrCC1=C(C=C(C=C1Cl)OCC=C(Cl)Cl)Cl>>ClC1=C(COCC2OC(OC2)(C)C)C(=CC(=C1)OCC=C(Cl)Cl)Cl | 5 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[Br:20][C:21]([Br:24])(Br)Br.[CH2:25]([C:30]1[CH:35]=[CH:34][C:33]([C:36]2[CH:41]=[CH:40][C:39]([CH2:42][CH2:43][C@H:44]3[CH2:49][CH2:48][C@H:47]([CH:50]=O)[CH2:46][CH2:45]3)=[CH:38][CH:37]=2)=[CH:32][CH:31]=1)[CH2:26][CH2:27][CH2:28][CH3:29].CCCCCC>C(Cl)Cl>[Br:20][C:21]([Br:24])=... | 1 |
CN(C/C=C/C(=O)N(CC(=O)O)C)C.NC[C@H](C)C=1C=C(C=CC1)NC=1C(=NC(=C(N1)C)CC)C(=O)N>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>CN(C/C=C/C(=O)N(C)CC(=O)NC[C@H](C)C=1C=C(C=CC1)NC=1C(=NC(=C(N1)C)CC)C(=O)N)C | 3 |
C(OC(=O)[NH:10][C@H:11]1[C@@H:14]([CH2:15][N:16]2[CH2:20][CH2:19][O:18][C:17]2=[O:21])[NH:13][C:12]1=[O:22])C1C=CC=CC=1>CCO.CO.[Pd]>[NH2:10][C@@H:11]1[C:12](=[O:22])[NH:13][C@@H:14]1[CH2:15][N:16]1[CH2:20][CH2:19][O:18][C:17]1=[O:21] | 2 |
[2H]C(O)(C1(CC1)C(F)(F)F)[2H]>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)OC(C1(CC1)C(F)(F)F)([2H])[2H] | 3 |
COC1=NC=C(C=N1)B(O)O.NC=1C(=C(C(=CC1)F)C(=O)C1=CNC2=NC=C(C=C21)I)F>CC#N.O.C([O-])([O-])=O.[K+].[K+].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]>NC=1C(=C(C(=CC1)F)C(=O)C1=CNC2=NC=C(C=C21)C=2C=NC(=NC2)OC)F | 3 |
[F:1][C:2]([F:21])([F:20])[O:3][C:4]1[CH:5]=[C:6]([CH:17]=[CH:18][CH:19]=1)[CH2:7][N:8]1[C:12](=[O:13])[CH2:11][CH2:10][C@@H:9]1[C:14]([OH:16])=O.[NH2:22][CH:23]([CH2:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)[CH:24]([OH:28])[C:25]([NH2:27])=[O:26].O[NH-].O=[N-]>>[NH2:27][C:25](=[O:26])[C:24](=[O:28])[CH:23]([N... | 1 |
[NH2:1][C:2]1[CH:16]=[CH:15][C:14]([N+:17]([O-:19])=[O:18])=[CH:13][C:3]=1[C:4]([CH:6]1[CH2:11][CH2:10][N:9]([CH3:12])[CH2:8][CH2:7]1)=O.[N:20]([O-])=O.[Na+].[OH-].[Na+]>Cl.O>[N+:17]([C:14]1[CH:13]=[C:3]2[C:2](=[CH:16][CH:15]=1)[NH:1][N:20]=[C:4]2[CH:6]1[CH2:11][CH2:10][N:9]([CH3:12])[CH2:8][CH2:7]1)([O-:19])=[O:18] | 1 |
[CH:1]1[C:14]2[S:13][C:12]3[CH:11]=[CH:10][CH:9]=[C:8]([C:15](O)=[O:16])[C:7]=3[O:6][C:5]=2[C:4]([C:18](O)=[O:19])=[CH:3][CH:2]=1>O1CCCC1>[CH:1]1[C:14]2[S:13][C:12]3[C:7](=[C:8]([CH2:15][OH:16])[CH:9]=[CH:10][CH:11]=3)[O:6][C:5]=2[C:4]([CH2:18][OH:19])=[CH:3][CH:2]=1 | 2 |
[CH2:1]([C:3]1[CH:8]=[CH:7][C:6](I)=[CH:5][CH:4]=1)[CH3:2].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[CH2:29]([OH:32])[C:30]#[CH:31].C(N(C(C)C)CC)(C)C>[Cu]I.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C(Cl)(Cl)Cl.[Pd].[Pd].O.O1CCCC1>[CH2:1]([C:3]1... | 1 |
O1CCC(CC1)=O.BrC=1C=NC(=NC1)I>C1(=CC=CC=C1)C.C(CCC)[Li]>BrC=1C=NC(=NC1)C1(CCOCC1)O | 3 |
[N:1]1([C:7]2[CH:12]=[CH:11][C:10]([C:13]3[NH:14][C:15]4[CH:21]=[C:20]([C:22]([OH:24])=O)[CH:19]=[CH:18][C:16]=4[N:17]=3)=[CH:9][CH:8]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[C:25]1([NH2:32])[CH:30]=[CH:29][C:28]([NH2:31])=[CH:27][CH:26]=1>>[C:25]1([NH:32][C:22]([C:20]2[CH:19]=[CH:18][C:16]3[NH:17][C:13]([C:10]4[CH:9]=[C... | 1 |
N1=CC=C(C=C1)/C=C/C=1OC=C(N1)C(=O)OC>CC(C)C[AlH]CC(C)C.ClCCl>N1=CC=C(C=C1)/C=C/C=1OC=C(N1)CO | 3 |
C(C)(=O)OCC(C)C.C(CCCC#C)#N>N(C)(C)C=O.CC(C)(C)[O-].[K+]>C(C)(=O)C(C#N)CC#CC | 3 |
OC1CN(C2C1N(N(C2)C(=O)OC(C)(C)C)C(=O)[O-])C(=O)OC(C)(C)C>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+]>O=C1CN([C@@H]2[C@H]1N(N(C2)C(=O)OC(C)(C)C)C(=O)OCC2=CC=CC=C2)C(=O)OC(C)(C)C | 4 |
C1(CC1)C=1C=NC(=C(C(=O)OC)C1)NCC1=C(C=C(C=C1)OC)OC>O.ClCCl.C(=O)(C(F)(F)F)O.[OH-].[Na+].C(C)(=O)OCC.CCCCCC.C(O)([O-])=O.[Na+]>NC1=C(C(=O)OC)C=C(C=N1)C1CC1 | 3 |
C1(=CC=C(C=C1)C(C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C1=CC=CC=C1>CC(C)(C)[O-].[K+].C1CCCO1.C(CCC)[Li].C(C)(C)NC(C)C>C1(=CC=C(C=C1)[C@](NC(=O)OC(C)(C)C)(C)C(=O)OC(C)(C)C)C1=CC=CC=C1 | 3 |
ClC1=C(C=C(C=C1)C)O.C([C@H](O)C)(=O)OC>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC1=C(O[C@H](C(=O)OC)C)C=C(C=C1)C | 3 |
[Cl:1][C:2]1[C:3]2[C:4]3[C:14](=[O:15])[N:13]([C:16]4[CH:24]=[C:23]5[C:19]([CH:20]=[CH:21][N:22]5[CH2:25][C:26]([O:28]C(C)(C)C)=[O:27])=[CH:18][CH:17]=4)[CH2:12][C:5]=3[N:6]([CH3:11])[C:7]=2[CH:8]=[CH:9][CH:10]=1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[Cl:1][C:2]1[C:3]2[C:4]3[C:14](=[O:15])[N:13]([C:16]4[CH:24]=[C:23]5[C:19]([CH:20]... | 1 |
C[O:2][C:3]1[N:8]=[C:7]([CH2:9][O:10][N:11]=[C:12]2[CH2:17][CH2:16][N:15](S(C3C=CC(CCCC)=CC=3)(=O)=O)[CH2:14][CH2:13]2)[CH:6]=[CH:5][CH:4]=1.Cl[Si](C)(C)C.[O-:36][S:37]([O-:40])(=S)=O.[Na+].[Na+].[C:43](#N)[CH3:44]>>[CH2:17]([C:44]1[CH:43]=[CH:6][C:5]([S:37]([CH:9]([O:10][N:11]=[C:12]2[CH2:13][CH2:14][NH:15][CH2:16][CH... | 2 |
CC[Mg+].[Br-].C(C1=CC=CC=C1)(SC1=NC=CC=C1)=O.C1(=CC=CC=C1)C=1NC=CC1>C1CCCO1>C1(=CC=CC=C1)C(=O)C=1NC(=CC1)C1=CC=CC=C1 | 3 |
[Si](C)(C)(C(C)(C)C)OCC1(CC=2N(CCS1)C(=NN2)C2(CC2)C2=CC=C(C=C2)C=2C=NC=CC2OC)C>CO[H].Cl>COC1=C(C=NC=C1)C1=CC=C(C=C1)C1(CC1)C1=NN=C2N1CCSC(C2)(C)CO | 3 |
ClC1=C(C=CC(=C1)[N+](=O)[O-])CCN(CC)CC>C1CCCO1.[HH].[HH].[Ni]>ClC=1C=C(C=CC1CCN(CC)CC)N | 3 |
[NH2:1][CH2:2][C:3]1[C:4]([NH:16][CH:17]2[CH2:22][CH2:21][N:20]([C:23]([NH2:25])=[O:24])[CH2:19][CH2:18]2)=[C:5]2[CH:13]=[N:12][N:11]([CH2:14][CH3:15])[C:6]2=[N:7][C:8]=1[CH2:9][CH3:10].[CH3:26][C:27]([C:30]1[CH:38]=[CH:37][C:33]([C:34]([OH:36])=[O:35])=[C:32]([OH:39])[CH:31]=1)([CH3:29])[CH3:28].C1CN([P+](ON2N=NC3C=CC... | 2 |
C(#N)CC(=O)OCC>C(O)CN>C(#N)CC(=O)NCCO | 3 |
C(C=C)OC1=C(C=CC=C1OCC=C)C(C)=O>ClCCl.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.[Ti](Cl)(Cl)(Cl)Cl>C(C=C)OC=1C(=C(C=CC1)C(C)=O)O | 3 |
CS(=O)(=O)Cl.ClC=1C(=CC2=C(C(=NO2)N)C1)OC=1C=NC(=C(C1)Cl)OC(C)C>>ClC=1C(=CC2=C(C(=NO2)NS(=O)(=O)C)C1)OC=1C=NC(=C(C1)Cl)OC(C)C | 5 |
[NH:1]1[CH2:5][CH2:4][CH:3]=[C:2]1[C:6]([O:8]C)=[O:7].[OH-].[Na+:11]>>[NH:1]1[CH2:5][CH2:4][CH:3]=[C:2]1[C:6]([O-:8])=[O:7].[Na+:11] | 1 |
[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([S:12](Cl)(=[O:14])=[O:13])=[CH:8][CH:7]=1.[CH2:16]([NH2:21])[C:17]([CH3:20])([CH3:19])[CH3:18].C(N(CC)CC)C.Cl>C(Cl)Cl>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([S:12]([NH:21][CH2:16][C:17]([CH3:20])([CH3:19])[CH3:18])(=[O:14])=[O:13])=[CH:8][C... | 1 |
N1N=C(C2=CC=CC=C12)\C=C\1/OC2=C(C1=O)C=CC(=C2CN2CCN(CC2)C(=O)OC(C)(C)C)OC>>N1N=C(C2=CC=CC=C12)\C=C\1/OC2=C(C1=O)C=CC(=C2CN2CCNCC2)OC | 5 |
[C:1]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]1[CH:16]=[CH:15][C:14]([CH2:17][N:18]2[C:22]([CH:23]=[O:24])=[C:21]([Cl:25])[N:20]=[C:19]2[CH:26](Br)[CH2:27][CH2:28][CH3:29])=[CH:13][CH:12]=1)([O:3][CH3:4])=[O:2].N12CCCN=CC1CCCC2>O1CCCC1.C(OCC)C>[C:1]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]1[CH:16]=[CH:15][C... | 1 |
C[O:2][C:3]1[C:8]([O:9]C)=[CH:7][CH:6]=[CH:5][C:4]=1[C:11]1[CH:16]=[CH:15][C:14]([C:17]2[C:25]3[C:24]([OH:26])=[C:23]([C:27]#[N:28])[C:22](=[O:29])[NH:21][C:20]=3[S:19][CH:18]=2)=[CH:13][CH:12]=1.B(Br)(Br)Br>C(Cl)Cl>[OH:2][C:3]1[C:8]([OH:9])=[CH:7][CH:6]=[CH:5][C:4]=1[C:11]1[CH:16]=[CH:15][C:14]([C:17]2[C:25]3[C:24]([O... | 2 |
[H-].[Na+].[OH:3][CH2:4][C:5]([O:7][CH3:8])=[O:6].[Br:9][C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([CH2:16]Br)[N:11]=1>CN(C)C=O>[Br:9][C:10]1[N:11]=[C:12]([CH2:16][O:3][CH2:4][C:5]([O:7][CH3:8])=[O:6])[CH:13]=[CH:14][CH:15]=1 | 1 |
C1(=CC=CC=C1)S(=O)(=O)N1C(=CC2=CC(=CC=C12)C=1N=C(SC1C)I)C1=C(C=CC=C1F)F>>FC1=C(C(=CC=C1)F)C=1NC2=CC=C(C=C2C1)C=1N=C(SC1C)I | 5 |
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[NH:9][S:10]([CH:13]1[C:18]([C:19]([O:21][CH2:22][CH3:23])=[O:20])=[CH:17][CH2:16][CH2:15][CH2:14]1)(=[O:12])=[O:11].S(=O)(=O)(O)O.[CH2:29](O)[CH2:30]CC>C(OCC)(=O)C>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[NH:9][S:10]([CH:13]1[C:18]([C:19]([O:21][CH2:22][CH2:2... | 1 |
[F:1][C:2]1[C:7]([OH:8])=[CH:6][CH:5]=[CH:4][C:3]=1[C:9](=[O:11])[CH3:10].[CH3:12][Mg]Br.Cl>O1CCCC1.C(OCC)C>[F:1][C:2]1[C:3]([C:9]([OH:11])([CH3:12])[CH3:10])=[CH:4][CH:5]=[CH:6][C:7]=1[OH:8] | 1 |
CN1C2=CC=C(C=C2C=2C[C@@H](CCC12)C1CCOCC1)C(=O)OC>O1CCOCC1.[OH-].[Li+]>CN1C2=CC=C(C=C2C=2C[C@@H](CCC12)C1CCOCC1)C(=O)O | 3 |
[F:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4]([O:9][CH:10]([CH3:12])[CH3:11])[CH:3]=1.Cl[C:14]1[C:15]2[C:22]([CH3:23])=[C:21]([C:24]([O:26][CH3:27])=[O:25])[S:20][C:16]=2[N:17]=[CH:18][N:19]=1>>[F:1][C:2]1[CH:8]=[CH:7][C:5]([NH:6][C:14]2[C:15]3[C:22]([CH3:23])=[C:21]([C:24]([O:26][CH3:27])=[O:25])[S:20][C:16]=3[N:17]=[C... | 1 |
[N+](=O)([O-])C1=CC=C(C=C1)N=NC=1C(=C(C2=C(C(C(O2)(C)C)C2=CC=C(C=C2)C)C1C)C)C>C1(=CC=CC=C1)C.O.CO[H].S(=O)([O-])S(=O)[O-].[Na+].[Na+]>CC1(OC2=C(C1C1=CC=C(C=C1)C)C(=C(C(=C2C)C)N)C)C | 3 |
[OH-].[Li+].C[C:4]1[N:5]([C:16]2[C:17]3[CH2:30][CH2:29][CH2:28][C:18]=3[N:19]=[C:20]([C:22]3[S:23][C:24]([Cl:27])=[CH:25][CH:26]=3)[N:21]=2)[C:6]2[C:11]([CH:12]=1)=[CH:10][C:9]([C:13]([OH:15])=[O:14])=[CH:8][CH:7]=2.C1COCC1.Cl>CO>[Cl:27][C:24]1[S:23][C:22]([C:20]2[N:21]=[C:16]([N:5]3[C:6]4[C:11](=[CH:10][C:9]([C:13]([O... | 2 |
[C:1]1([C@H:7]2[CH2:11][CH2:10][C@@H:9]([CH2:12][O:13][Si:14]([CH3:17])([CH3:16])[CH3:15])[NH:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.CCN(CC)CC.[Cl:25][C:26]1[CH:31]=[CH:30][C:29]([S:32](Cl)(=[O:34])=[O:33])=[CH:28][CH:27]=1>C(Cl)CCl.C(Cl)Cl>[Cl:25][C:26]1[CH:31]=[CH:30][C:29]([S:32]([N:8]2[C@H:9]([CH2:12][O:13][Si:14](... | 1 |
C(C1=CC=CC=C1)S.IC=1C=C2C(OCCN2N1)(C)C>O1CCOCC1.C(C)(C)N(C(C)C)CC.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1>C(C1=CC=CC=C1)SC=1C=C2C(OCCN2N1)(C)C | 3 |
CC1=NC(=NC(=C1)C)N1CCOCC1>CC#N.ClCCl.IN1C(CCC1=O)=O>IC=1C(=NC(=NC1C)N1CCOCC1)C | 3 |
BrCCCC(=O)OC(C)(C)C.N1CCCC2=CC=C(C=C12)O>N(C)(C)C=O.C([O-])(O)=O.[K+]>OC1=CC=C2CCCN(C2=C1)CCCC(=O)OC(C)(C)C | 3 |
FC1=C(C(=O)O)C=CC=C1[N+](=O)[O-]>O.ClCCl.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C.CNC>FC1=C(C(=O)N(C)C)C=CC=C1[N+](=O)[O-] | 3 |
I[C:2]1[C:11](=[O:12])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]([CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([CH3:20])[N:15]=2)[CH:3]=1.C([Mg]Cl)(C)C.CON(C)[C:29]([C:31]1[CH:35]=[C:34]([CH3:36])[O:33][N:32]=1)=[O:30]>C1COCC1>[CH3:36][C:34]1[O:33][N:32]=[C:31]([C:29]([C:2]2[C:11](=[O:12])[C:10]3[C:5](=[CH:6][CH:7]... | 1 |
C(C)(C)(C)OC(NC1(CCC1)C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C)=O.ClC1=NC=2N(N=C3C=CC(=CC23)F)C(=C1C1=CC=CC=C1)NC1CC1>>C(C)(C)(C)OC(NC1(CCC1)C1=CC=C(C=C1)C1=NC=2N(N=C3C=CC(=CC23)F)C(=C1C1=CC=CC=C1)NC1CC1)=O | 5 |
FC=1C=C(C=CC1OC1=C2C(=NC=C1)N(N=C2NC2(CC2)CO)CC2=CC=C(C=C2)OC)NC(=O)C=2C(N(N=CC2)C2=CC=C(C=C2)F)=O>CO[H].ClCCl.C(=O)(C(F)(F)F)O>FC=1C=C(C=CC1OC1=C2C(=NC=C1)NN=C2NC2(CC2)CO)NC(=O)C=2C(N(N=CC2)C2=CC=C(C=C2)F)=O | 3 |
[C:1]([Mg]Br)([CH3:3])=[CH2:2].[CH3:6][O:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[N+:14]([O-])=O.[NH4+].[Cl-]>C1COCC1>[CH3:6][O:7][C:8]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:9]=1[NH:14][C:1]([CH3:3])=[CH:2]2 | 1 |
CN(C(O[N:9]1N=N[C:11]2[CH:12]=[CH:13]C=N[C:10]1=2)=[N+](C)C)C.[F:18][P-](F)(F)(F)(F)F.ClC1C(C(F)(F)F)=CC=CC=1C([N:38]1[CH2:43][CH2:42][C:41]2[N:44]([C:47]3[CH:48]=NC=NC=3)[N:45]=[N:46][C:40]=2[C@@H:39]1[CH3:53])=O.[Cl:54][C:55]1[CH:63]=[CH:62][C:61]([C:64]([F:67])([F:66])[F:65])=[CH:60][C:56]=1[C:57]([OH:59])=O.CCN(C(C... | 2 |
[N+](#[C-])CC(=O)OC.BrC=1C=C(C=CC1)CC(=O)Cl>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].C1CCOC1>NCC(CC1=CC(=CC=C1)Br)=O | 3 |
[NH2:1][C:2]1[O:6][N:5]=[C:4]([O:7][CH2:8][CH2:9][OH:10])[C:3]=1[C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12].C(N(CC)CC)C.[C:25](OC(=O)C)(=[O:27])[CH3:26]>O1CCCC1.CN(C)C1C=CN=CC=1>[C:25]([O:10][CH2:9][CH2:8][O:7][C:4]1[C:3]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])=[C:2]([NH2:1])[O:6][N:5]=1)(=... | 2 |
[CH3:1][C:2]1[NH:3][C:4](=[O:7])[NH:5][CH:6]=1.[Cl-].[Al+3].[Cl-].[Cl-].[N+](C1C=CC=CC=1)([O-])=O.[CH2:21]1[O:32][C:31]2[CH:30]=[CH:29][C:25]([C:26](Cl)=[O:27])=[CH:24][C:23]=2[O:22]1>>[CH2:21]1[O:32][C:31]2[CH:30]=[CH:29][C:25]([C:26]([C:6]3[NH:5][C:4](=[O:7])[NH:3][C:2]=3[CH3:1])=[O:27])=[CH:24][C:23]=2[O:22]1 | 1 |
C1(=CC=CC=C1)CCCCCCCCN.C(C)OC(C1=CC(=C(C(=C1)C1=CC(=C(C=C1)F)Cl)OCCO)Br)=O>C1CCCO1.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC>C1(=CC=CC=C1)CCCCCCCCNC(C1=CC=C(C(=C1)C1=CC(=C(C=C1)F)Cl)OCCO)=O | 3 |
[H-].[Na+].[CH3:3][C:4]1[N:5]([CH2:22][CH2:23][OH:24])[C:6]2[C:11]([CH3:12])=[C:10]([CH3:13])[N:9]=[C:8]([O:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[C:7]=2[N:21]=1.Br[CH2:26][C:27]#[C:28][C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>CN(C)C=O>[CH3:3][C:4]1[N:5]([CH2:22][CH2:23][O:24][CH2:26][C:27]#[C:28][C:29... | 1 |
Br[C:2]1[CH:6]=[CH:5][S:4][C:3]=1[C:7]1[S:8][CH:9]=[CH:10][CH:11]=1.C([Li])CCC.[CH3:17][CH2:18][C:19](=[O:22])[CH2:20][CH3:21]>C(OCC)C>[S:4]1[CH:5]=[CH:6][C:2]([C:19]([OH:22])([CH2:20][CH3:21])[CH2:18][CH3:17])=[C:3]1[C:7]1[S:8][CH:9]=[CH:10][CH:11]=1 | 1 |
[C:1]([O-])([O-])=O.[Na+].[Na+].[I-].[NH2:8][N+:9]1C=[CH:13][CH:12]=[CH:11][C:10]=1[CH2:15][CH3:16].[C:17]([O:21][CH2:22][CH3:23])(=[O:20])[C:18]#[CH:19]>CN(C=O)C>[CH2:15]([C:10]1[N:9]2[N:8]=[CH:1][C:18]([C:17]([O:21][CH2:22][CH3:23])=[O:20])=[C:19]2[CH:13]=[CH:12][CH:11]=1)[CH3:16] | 1 |
[N+](C1C=C([N+]([O-])=O)C=CC=1Cl)([O-])=O.[N+:14]([C:17]1[CH:22]=[C:21]([N+:23]([O-:25])=[O:24])[CH:20]=[CH:19][C:18]=1[O-:26])([O-])=O.[Na+].[Cl-].[NH4+].NC1C=C([N+]([O-])=O)C=CC=1[O-].[Na+].[SH-]>O>[NH2:14][C:17]1[CH:22]=[C:21]([N+:23]([O-:25])=[O:24])[CH:20]=[CH:19][C:18]=1[OH:26] | 1 |
C(C1=CC=CC=C1)OC(=O)ON1C(CCC1=O)=O>O.Cl.O1CCOCC1.C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)OC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)CC(C)C)CC1=CC=CC=C1)CC1=CC=CC=C1 | 3 |
ClC=1C=C2C=CNC2=C(C1)C(=O)O.Cl.C(C)(C)(C)C1=CC=C(CNCCC(C(F)(F)F)C(F)(F)F)C=C1>>C(C)(C)(C)C1=CC=C(CN(C(=O)C=2C=C(C=C3C=CNC23)Cl)CCC(C(F)(F)F)C(F)(F)F)C=C1 | 5 |
[O:1]=[C:2]1[NH:6][C:5](=[O:7])[C:4](=[CH:8][C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:20]=[CH:19][CH:18]=[C:17]([NH:21][C:22](=[O:28])[O:23][C:24]([CH3:27])([CH3:26])[CH3:25])[CH:16]=3)=[CH:11][CH:10]=2)[S:3]1>O1CCOCC1>[O:1]=[C:2]1[NH:6][C:5](=[O:7])[CH:4]([CH2:8][C:9]2[CH:10]=[CH:11][C:12]([C:15]3[CH:20]=[CH:19][CH:18]=[... | 1 |
[NH2:1][C:2]1[CH:7]=[N:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)=[CH:4][N:3]=1.N1C=CC=CC=1.[Br:22]Br>C(Cl)(Cl)Cl>[NH2:1][C:2]1[C:7]([Br:22])=[N:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)=[CH:4][N:3]=1 | 1 |
NC=1C=C(C=CC1)C(F)(F)F.ClC1=C(C=C2C(=NC=NC2=C1)OC=1C=C(C(=O)O)C=CC1C)OC>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl.C(C)(C)N(C(C)C)CC>ClC1=C(C=C2C(=NC=NC2=C1)OC=1C=C(C(=O)NC2=CC(=CC=C2)C(F)(F)F)C=CC1C)OC | 3 |
[C:1]([O:4][CH:5]1[CH2:10][CH2:9][CH2:8][N:7]([C:11]2[N:12]=[C:13]3[CH:30]=[C:29](/[CH:31]=[CH:32]/[C:33]4[S:34][CH:35]=[C:36]([CH:38]([CH3:40])[CH3:39])[N:37]=4)[CH:28]=[CH:27][N:14]3[C:15](=[O:26])[C:16]=2/[CH:17]=[CH:18]/[C:19]([NH:21][CH2:22][CH2:23][C:24]#[N:25])=O)[CH2:6]1)(=[O:3])[CH3:2].[N-:41]=[N+:42]=[N-:43].... | 1 |
[Cl:1][C:2]1[CH:10]=[C:9]([CH:11]=[CH2:12])[C:8]([O:13][CH3:14])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].Br[C:16]1C(OC)=CC(C(OC)=O)=C(Cl)C=1.C([O-])([O-])=O.[K+].[K+].[B-](F)(F)(F)C=C.[K+]>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].O.CS(C)=O>[Cl:1][C:2]1[CH:10]=[C:9]([CH:11... | 1 |
C1(CCCCC1)CC1=CN=C(O1)C(=O)OCC.BrC1=CC=C(C2=CC=CC=C12)S(=O)(=O)NC(C)(C)C>>C(C)(C)(C)NS(=O)(=O)C1=CC=C(C2=CC=CC=C12)C=1N=C(OC1CC1CCCCC1)C(=O)OCC | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C=O)(=O)OCC.Cl.OC=1C=C(C=CC1)CCN>CCN(CC)CC.CCO[H]>OC=1C=C2CCN(C(C2=CC1)C(=O)OCC)C(=O)OC(C)(C)C | 3 |
Cl[CH2:2][C:3]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)([OH:6])[CH2:4]Cl.[C:13]1(=[O:23])[NH:17][C:16](=[O:18])[C:15]2=[CH:19][CH:20]=[CH:21][CH:22]=[C:14]12.[K]>CN(C)C=O>[C:13]1(=[O:23])[N:17]([CH2:2][C:3]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)([OH:6])[CH2:4][N:17]2[C:16](=[O:18])[C:15]3=[CH:19][CH:20]=[CH:2... | 1 |
[OH:1][CH:2]([CH2:5][OH:6])[CH2:3][SH:4].[H-].[Na+].CN(C)C=[N:12][S:13]([C:16]1[S:17][C:18](Br)=[CH:19][CH:20]=1)(=[O:15])=[O:14]>CN(C=O)C.O>[OH:1][CH:2]([CH2:5][OH:6])[CH2:3][S:4][C:18]1[S:17][C:16]([S:13]([NH2:12])(=[O:15])=[O:14])=[CH:20][CH:19]=1 | 1 |
C([O:8][C:9]1[C:14]([Cl:15])=[CH:13][C:12]([C:16]([N:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[N:21]([CH3:28])[CH2:20][CH2:19]2)=[O:17])=[CH:11][C:10]=1[Cl:29])C1C=CC=CC=1>O1CCCC1.[C].[Pd]>[Cl:29][C:10]1[CH:11]=[C:12]([C:16]([N:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[N:21]([CH3:28])[CH2:20][CH2:19... | 2 |
C(C)(=O)OCC[C@H](CCC)NC1=NC(=NC(=C1CC1=C(C=C(OCCCN2[C@@H](CCC2)C(=O)OC)C=C1)OC)C)N>CO[H].[OH-].[Na+]>NC1=NC(=C(C(=N1)N[C@H](CCO)CCC)CC1=C(C=C(OCCCN2[C@@H](CCC2)C(=O)O)C=C1)OC)C | 3 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]([C:17]2[C:22](F)=[CH:21][C:20]([F:24])=[CH:19][N:18]=2)=O)=[CH:11][CH:10]=1)C1C=CC=CC=1.[CH3:25][NH:26][NH2:27].CC(O)C>O>[F:24][C:20]1[CH:21]=[C:22]2[N:26]([CH3:25])[N:27]=[C:15]([C:12]3[CH:13]=[CH:14][C:9]([OH:8])=[CH:10][CH:11]=3)[C:17]2=[N:18][CH:19]=1 | 1 |
BrC=1C=C(C(=C(C1)C(C)=O)OCC1OC1)Cl>>C(C)(=O)OC1=C(C(=CC(=C1)Br)Cl)OCC1OC1 | 5 |
COC(=O)C=1N(C2=CC(=CC=C2C(C1CC1=CC=C(C=C1)C(=O)O)=O)Cl)C1=CC=CC=C1.NC(CC(=O)N(C)C)(C)C>C1CCCO1.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>COC(=O)C=1N(C2=CC(=CC=C2C(C1CC1=CC=C(C=C1)C(NC(CC(N(C)C)=O)(C)C)=O)=O)Cl)C1=CC=CC=C1 | 3 |
[C:1]([CH:4]1[CH2:7][C:6]2([CH2:12][CH2:11][N:10]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH2:9][CH2:8]2)[CH2:5]1)(=O)[NH2:2].COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:29])=CC=1>C1(C)C=CC=CC=1>[NH2:2][C:1]([CH:4]1[CH2:7][C:6]2([CH2:12][CH2:11][N:10]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:1... | 2 |
C1(=CC=CC=C1)C=O.[Br-].C(C)OC(=O)CCC[P+](CC)(CC)CC>>C1(=CC=CC=C1)\C=C/CCC(=O)OCC | 5 |
NC(CO)CC1=CNC2=NC=CC=C21.C(C)(C)OC1(CC=CC(C(=O)O)=C1)C#CC1=C(C=CC=C1)OC>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>OCC(CC1=CNC2=NC=CC=C21)NC(C2=C(C=CC(=C2)C#CC2=C(C=CC=C2)OC)OC(C)C)=O | 3 |
C1(=CC=CC=C1)CC(=O)O.COC(=O)C1(CC2=CC=CC=C2C1)NC(C1=CC(=C(C=C1)OC)N)=O>N(C)(C)C=O.ClCCl.OC1=CC=CC=2NN=NC21.CN1CCOCC1.CCN=C=NCCCN(C)C>COC(=O)C1(CC2=CC=CC=C2C1)NC(C1=CC(=C(C=C1)OC)NC(CC1=CC=CC=C1)=O)=O | 3 |
[O:1]1[CH2:6][CH2:5][C:4](=O)[CH2:3][CH2:2]1.[C:8]([O:12][C:13](=[O:18])[NH:14][CH2:15][CH2:16][NH2:17])([CH3:11])([CH3:10])[CH3:9]>>[C:8]([O:12][C:13](=[O:18])[NH:14][CH2:15][CH2:16][NH:17][CH:4]1[CH2:5][CH2:6][O:1][CH2:2][CH2:3]1)([CH3:11])([CH3:9])[CH3:10] | 2 |
BrC=1C=CC2=C(C=C(S2)C(=O)OC)C1.SCCC(=O)OC>O.O1CCOCC1.C(C)(C)N(C(C)C)CC.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.C1(=CC=CC=C1)\C=C\C(\C=C\C1=CC=CC=C1)=O.[Pd]>COC(CCSC=1C=CC2=C(C=C(S2)C(=O)OC)C1)=O | 3 |
[CH2:1]([CH:3]([C:6]1[C:14]2[NH:13][C:12](=[O:15])[N:11]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[C:10]=2[CH:9]=[CH:8][CH:7]=1)[CH2:4][CH3:5])[CH3:2].C(=O)([O-])[O-].[K+].[K+].Br[CH2:30][C:31]([O:33][CH2:34][CH3:35])=[O:32]>CN(C)C=O.O>[CH2:34]([O:33][C:31](=[O:32])[CH2:30][N:13]1[C:14]2[C:6]([CH:3]([CH2... | 1 |
C(C)OC(C(CCC)(CCC)OC1=C(C=C(C=C1)Cl)C1OCCO1)=O>>C(C)OC(C(CCC)(CCC)OC1=C(C=C(C=C1)Cl)C=O)=O | 5 |
FC1=C2C(CCOC2=CC(=C1)F)OC1=CC(=CC=2N(C(=NC21)C)S(=O)(=O)C2=CC=C(C=C2)C)C(=O)N(C)C>>FC1=C2C(CCOC2=CC(=C1)F)OC1=CC(=CC=2NC(=NC21)C)C(=O)N(C)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[C:9]1[C:13]([CH2:14][O:15][C:16]2[CH:24]=[C:23]3[C:19]([C:20]([CH2:25][C:26]4[CH:27]=[C:28]([CH:33]=[CH:34][CH:35]=4)[C:29]([O:31]C)=[O:30])=[CH:21][NH:22]3)=[CH:18][CH:17]=2)=[C:12]([CH:36]([CH3:38])[CH3:37])[O:11][N:10]=1.[OH-].[Na+]>O1CCCC1.CO>[Cl:8][C:4]1[CH:5]=[... | 2 |
[N-]=[N+]=C.O=C1N(C2=C(N1CC(=O)O)C=CC=C2)C2=NC=CC=C2>>N=CC(CN1C(N(C2=C1C=CC=C2)C2=NC=CC=C2)=O)=O | 5 |
BrC1=C(C=C(C(=C1)F)F)F.CC1(OB(OC1(C)C)C(=C)C)C>O.C1CCCO1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>FC1=C(C=C(C(=C1)C(=C)C)F)F | 3 |
IC=1C=C2N=CC(=NC2=CC1)C(=O)O>>IC=1C=C2N=CC(=NC2=CC1)C(=O)Cl | 5 |
C([O:3][C:4](=[O:29])[CH2:5][C:6]1[C:7]([CH3:28])=[C:8]([S:15]([C:18]2[CH:27]=[CH:26][C:25]3[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=3)[CH:19]=2)(=[O:17])=[O:16])[N:9]2[C:14]=1[CH:13]=[CH:12][CH:11]=[CH:10]2)C.C(=O)([O-])[O-].[K+].[K+].ClC1C=C(C=CC=1)C(OO)=O>CO>[CH3:28][C:7]1[C:6]([CH2:5][C:4]([OH:29])=[O:3])=[C:14]2[N:9]... | 2 |
F[P-](F)(F)(F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2C=CC=CC=2N=N1.[F:25][C:26]1[CH:34]=[CH:33][C:32]([CH2:35][C:36]2[C:45]3[C:40](=[CH:41][CH:42]=[CH:43][CH:44]=3)[C:39](=[O:46])[NH:38][N:37]=2)=[CH:31][C:27]=1[C:28]([OH:30])=O.C(N(CC)CC)C.[CH3:54][O:55][C:56]1([CH3:62])[CH2:61][CH2:60][NH:59][CH2:58][CH2:57]1>CN(C)C=O>[F:25][C... | 1 |
C1(=CC=CC=C1)S(=O)(=O)Cl.NC=1C=CC(=NC1)C1=C(N=C(S1)NC(C)=O)C>>CC=1N=C(SC1C1=NC=C(C=C1)NS(=O)(=O)C1=CC=CC=C1)NC(C)=O | 5 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]2[O:13][CH2:12][CH2:11][N:10]([C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])[CH2:9]2)=[CH:4][CH:3]=1.N([O-])=O.[Na+].[N-:25]=[N+:26]=[N-].[Na+].C(OCC)(=O)C>C(O)(=O)C>[N:1]([C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]2[O:13][CH2:12][CH2:11][N:10]([C:14]([O:16][C:17]([CH3:20])([CH3:... | 1 |
C[C@]([C@H]1C[C@@]23CC[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O>CCO[H].Cl>C[C@]([C@H]1C[C@@]23CC[C@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O.Cl | 3 |
[ClH:1].[NH2:2][CH2:3][CH2:4][SH:5].[Al](CC(C)C)(CC(C)C)CC(C)C.C(O[C:22](=O)[CH2:23][C:24]1[CH:29]=[C:28]([O:30][CH3:31])[C:27]([CH2:32][CH:33]([NH:35]C(=O)C(F)(F)F)[CH3:34])=[CH:26][C:25]=1[O:42][CH3:43])C>C1(C)C=CC=CC=1>[ClH:1].[S:5]1[CH2:4][CH2:3][N:2]=[C:22]1[CH2:23][C:24]1[C:25]([O:42][CH3:43])=[CH:26][C:27]([CH2:... | 2 |
FC1=CC=C(C=C1)O.C(C1=CC=C(C=C1)OC)(=O)Cl>C(Cl)(Cl)(Cl)[H].ClCCl.CCN(CC)CC>COC1=CC=C(C(=O)OC2=CC=C(C=C2)F)C=C1 | 3 |
C1(=CC=CC=C1)C(O)(C1CC2CCCCN2CC1)C1=CC=CC=C1>Cl>Cl.C1(=CC=CC=C1)C(=C1CC2CCCCN2CC1)C1=CC=CC=C1 | 3 |
C(C)(C)(C)OC(=O)N1[C@@H]2CN([C@H](C1)C2)C=2N=NC(=CC2)N=O>Cl.O1CCOCC1>Cl.N(=O)C1=CC=C(N=N1)N1[C@@H]2CN[C@H](C1)C2 | 3 |
BrCCCOC.O=C1N(C(C2=C(C=CC=C12)[N+](=O)[O-])=O)C1C(NC(CC1)=O)=O>N(C)(C)C=O.[H-].[Na+].[Cl-].[NH4+]>[N+](=O)([O-])C1=C2C(N(C(C2=CC=C1)=O)C1C(N(C(CC1)=O)CCCOC)=O)=O | 3 |
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