smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Cl:1][C:2]1[N:3]=[C:4]([C:9]([NH:11][C@H:12]2[CH2:17][CH2:16][N:15]([C:18]3[S:19][C:20]([C:23](O)=[O:24])=[CH:21][N:22]=3)[CH2:14][C@H:13]2[O:26][CH3:27])=[O:10])[NH:5][C:6]=1[CH2:7][CH3:8].Cl.CN.C[CH2:32][N:33]=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1.C(N(C(C)C)CC)(C)C>CC(N(C)C)=O.ClCCl>[Cl:1][C:2]1[N:3]=[C:4]([C:9]([NH:1... | 1 |
[CH3:1][C@H:2]1[C:9]([S:10][C@@H:11]2[CH2:15][NH:14][C@H:13]([C:16]([N:18]([CH3:20])[CH3:19])=[O:17])[CH2:12]2)=[C:8]([C:21]([OH:23])=[O:22])[N:7]2[C@H:3]1[C@@H:4]([C@H:24]([OH:26])[CH3:25])[C:5]2=[O:6].O.O.O.C(=O)([O-])O[C:32]1[CH:37]=[CH:36][C:35]([N+]([O-])=O)=[CH:34][C:33]=1[CH2:41][O:42][C:43](=[O:50])C1C=CC=CC=1.... | 2 |
[C:1]1([C:6]2[CH:10]=[C:9]([C:11]([O:13][CH3:14])=[O:12])[N:8]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[N:7]=2)[CH2:5][CH2:4][CH2:3][CH:2]=1>CCO.[Pd].O>[CH:1]1([C:6]2[CH:10]=[C:9]([C:11]([O:13][CH3:14])=[O:12])[N:8]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[N:7]=2)[CH2:5][CH2:4][CH2:3][CH2:2]1 | 2 |
[CH3:1][C:2]1[N:3]=[CH:4][S:5][C:6]=1[C:7]1[O:8][C:9]2[C:10](=[C:12]([C:16]([OH:18])=O)[CH:13]=[CH:14][CH:15]=2)[N:11]=1.[ClH:19].C(N=C=NCCCN(C)C)C.ON1C2C=CC=CC=2N=N1.Cl.Cl.[NH2:43][C@H:44]1[CH:49]2[CH2:50][CH2:51][N:46]([CH2:47][CH2:48]2)[CH2:45]1.C(N(CC)CC)C>CN(C=O)C.C(OCC)(=O)C>[ClH:19].[N:46]12[CH2:51][CH2:50][CH:4... | 1 |
CC1=NC2=CC=CC(=C2C=C1)C1CCNCC1.CC1=NC(=C2N1C1=CC=CC(=C1C=C2)CC=O)C(=O)OCC>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>Cl.Cl.CC1=NC(=C2N1C1=CC=CC(=C1C=C2)CCN2CCC(CC2)C2=C1C=CC(=NC1=CC=C2)C)C(=O)OCC | 3 |
Cl[C:2]1[N:7]=[C:6]([NH:8][CH:9]2[CH2:14][C:13]([CH3:16])([CH3:15])[NH:12][C:11]([CH3:18])([CH3:17])[CH2:10]2)[C:5]([F:19])=[CH:4][N:3]=1.[CH:20]1([C:23]2[CH:24]=[C:25]([NH2:34])[CH:26]=[C:27]([N:29]3[CH:33]=[N:32][N:31]=[N:30]3)[CH:28]=2)[CH2:22][CH2:21]1.S(O)(C1C=CC(C)=CC=1)(=O)=O>C(O)(C)C>[CH:20]1([C:23]2[CH:24]=[C:... | 1 |
FC=1C(=C(C=C(C1)F)C1=CC=CC(=N1)N1CCC(CC1)C(=O)OCC)OCC1=C(C=C(C=C1)C1CCN(CC1)C(CC1COC1)=O)C>O.CCO[H].[OH-].[Na+]>FC=1C(=C(C=C(C1)F)C1=CC=CC(=N1)N1CCC(CC1)C(=O)O)OCC1=C(C=C(C=C1)C1CCN(CC1)C(CC1COC1)=O)C | 3 |
C(OC([NH:8][CH2:9][CH2:10][CH2:11][N:12]1[C:16]2[CH:17]=[CH:18][C:19]([C:21]([OH:23])=O)=[CH:20][C:15]=2[N:14]=[CH:13]1)=O)(C)(C)C.[NH2:24][C:25]1[C:33]2[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=2)[N:27]([CH3:34])[N:26]=1>>[CH3:34][N:27]1[C:28]2[C:33](=[CH:32][CH:31]=[CH:30][CH:29]=2)[C:25]([NH:24][C:21]([C:19]2[CH:18]=[CH... | 2 |
[NH2:1][C:2]1[CH:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:5]=[CH:4][C:3]=1[OH:14].[Br:15][C:16]1[CH:17]=[C:18]([CH:22]=[CH:23][CH:24]=1)[C:19](Cl)=O.C([O-])([O-])=O.[K+].[K+]>CN1C(=O)CCC1.[Cl-].[Na+].O>[Br:15][C:16]1[CH:17]=[C:18]([C:19]2[O:14][C:3]3[CH:4]=[CH:5][C:6]([C:8]4[CH:13]=[CH:12][CH:11]=[CH:1... | 1 |
S(Cl)(Cl)=O.[C:5]([OH:15])(=O)/[CH:6]=[CH:7]/[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13].[ClH:16]>>[C:5]([Cl:16])(=[O:15])/[CH:6]=[CH:7]/[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH3:13] | 1 |
[F:1][C:2]([F:21])([F:20])[C:3]1[N:7]=[CH:6][N:5]([C:8]2[C:9]([CH3:19])=[CH:10][C:11]([CH3:18])=[C:12]([S:14](Cl)(=O)=O)[CH:13]=2)[N:4]=1.Cl>C(O)(=O)C.[Fe]>[S:14]([C:12]1[CH:13]=[C:8]([N:5]2[CH:6]=[N:7][C:3]([C:2]([F:21])([F:1])[F:20])=[N:4]2)[C:9]([CH3:19])=[CH:10][C:11]=1[CH3:18])[S:14][C:12]1[CH:13]=[C:8]([N:5]2[CH:... | 1 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[C:9]([C:17]3[CH:18]=[C:19]([NH:23][C:24](=[O:29])[C:25]([F:28])([F:27])[F:26])[CH:20]=[CH:21][CH:22]=3)=[N:10][N:11]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=23)[CH:5]=[CH:4][N:3]=1.[F:30][C:31]1[CH:32]=[C:33]([CH:35]=[CH:36][CH:37]=1)[NH2:34]>C(O)C.Cl>[F:26][C:25]([F:28])([F:27])[C:24]([NH:23][C... | 1 |
FC(OC1=CC=C(N)C=C1)(F)F.ClC1=C(C=C(C=N1)C(=O)O)I>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl.CCCCCC.C(C)(C)N(C(C)C)CC>ClC1=NC=C(C(=O)NC2=CC=C(C=C2)OC(F)(F)F)C=C1I | 3 |
C(C)(C)(C)OC(=O)N1CCN(CCC1)C1=C(C=2N(C(N(C(C2N1CC#CC)=O)C)=O)C)C(N(C)C)=O>C(=O)(C(F)(F)F)O>C(C#CC)N1C(=C(C=2N(C(N(C(C21)=O)C)=O)C)C(=O)N(C)C)N2CCNCCC2 | 3 |
N(=[N+]=[N-])C1CN(CC1)C=1C2=C(N=C(N1)C(C)(C)C)N(N=N2)CC2=NON=C2C>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3>C(C)(C)(C)C=1N=C(C2=C(N1)N(N=N2)CC2=C(C=CC=C2)Cl)N2CC(CC2)N | 3 |
C1=C(C=CC2=CC=CC=C12)B(O)O.BrC=1C2=CC=CC=C2C(=C2C=CC=CC12)Br>C1CCCO1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC=1C2=CC=CC=C2C(=C2C=CC=CC12)C1=CC2=CC=CC=C2C=C1 | 3 |
C(#N)C=1C=C(C=CC1OC1CCOCC1)C1=C2C(=NC=C1)NC(=C2)C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CN1CCNCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC(C(=O)O)(F)F.CN1CCN(CC1)C(=O)C1=CC=2C(=NC=CC2C=2C=CC(=C(C#N)C2)OC2CCOCC2)N1 | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9][CH:10]2[CH2:15][CH2:14][N:13]([CH2:16][C:17]3[CH:22]=[CH:21][N:20]=[C:19]([C:23]4[CH:28]=[C:27]([O:29][CH3:30])[C:26]([O:31][CH3:32])=[C:25]([O:33][CH3:34])[CH:24]=4)[CH:18]=3)[CH2:12][CH2:11]2)=[CH:5][CH:4]=1.[Cl:35][CH2:36][C:37]1[C:38]([C:43]2[CH:48]=[C:47]([O:49][CH3:50])... | 1 |
F[C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][C:5]([NH:11][C:12]2[N:17]=[C:16]([C:18]3[C:26]4[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=4)[N:20]([CH3:27])[CH:19]=3)[CH:15]=[CH:14][N:13]=2)=[C:4]([O:28][CH3:29])[CH:3]=1.[CH3:30][NH:31][CH2:32][CH2:33][N:34]([CH3:36])[CH3:35].C(N(C(C)C)C(C)C)C.O>CC(N(C)C)=O>[CH3:35][N:34]([CH3:3... | 1 |
N[C@@H]1[C@@H](OCC12CCN(CC2)C2=C(N=C1C(=N2)NN=C1C1=C(C(=NC=C1)OC1COC1)Cl)CO)C>CO[H].C(=O)(C(F)(F)F)O.C([O-])([O-])=O.[K+].[K+]>N[C@@H]1[C@@H](OCC12CCN(CC2)C2=C(N=C1C(=N2)NN=C1C1=C(C(=NC=C1)OC(CO)CO)Cl)CO)C | 3 |
CC=1C(=NC=C(C1)NC(C(=O)N1C(CCC(C1)C)C1=CC=C2C(=N1)C=NN2)=O)NC(OC(C)(C)C)=O>O.O1CCOCC1>NC1=C(C=C(C=N1)NC(C(=O)N1C(CCC(C1)C)C1=CC=C2C(=N1)C=NN2)=O)C | 3 |
[C-]#N.[Na+].ClC1=NC=C(C=C1)CCl>CCO[H].[I-].[K+].C(C)O.O>ClC1=CC=C(C=N1)CC#N | 3 |
FC=1C=C(C=CC1)Br.CC1(OB(OC1(C)C)C1=CCC2(OCCO2)CC1)C>>FC=1C=C(C=CC1)C1=CCC2(OCCO2)CC1 | 5 |
C(CCC)[Sn](C=1CCOCC1)(CCCC)CCCC.ClC1=C(C=CC(=C1)Cl)C=1C(=C(SC1C1=NN=CN1)I)C#N>>ClC1=C(C=CC(=C1)Cl)C=1C(=C(SC1C1=NN=CN1)C=1CCOCC1)C#N | 5 |
[NH2:1][C:2]1[N:3]=[C:4](Cl)[C:5]2[N:10]=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=3)[O:8][C:6]=2[N:7]=1.C(N(C(C)C)CC)(C)C.[NH:28]1[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]1>O1CCOCC1>[NH2:1][C:2]1[N:3]=[C:4]([N:28]2[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]2)[C:5]2[N:10]=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([F... | 1 |
[C:1]([N:5]([CH2:37][C:38]([O:40][CH2:41][CH3:42])=[O:39])[NH:6][C:7]1[C:12]([F:13])=[CH:11][N:10]=[C:9]([C:14]2[C:22]3[C:17](=[N:18][CH:19]=[C:20]([C:23]([F:26])([F:25])[F:24])[CH:21]=3)[N:16](S(C3C=CC(C)=CC=3)(=O)=O)[CH:15]=2)[N:8]=1)([CH3:4])([CH3:3])[CH3:2].[F-].C([N+](CCCC)(CCCC)CCCC)CCC.CCOC(C)=O>C1COCC1.[Cl-].[N... | 1 |
C(CCCCCCC)OC=1C=C(C(=CC1)C1=CC=CC=C1)C(=O)O>ClS(Cl)=O>C(CCCCCCC)OC=1C=C(C(=CC1)C1=CC=CC=C1)C(=O)Cl | 3 |
[CH3:1][CH:2]1[C:10](=[O:11])[C:6]2[CH:7]=[CH:8]S[C:5]=2[CH2:4][CH2:3]1.[N:12]1C=CC=C2C(=O)CC[C:13]=12.ICC>>[CH2:7]([CH:6]1[C:10](=[O:11])[C:13]2=[N:12][CH:1]=[CH:2][CH:3]=[C:4]2[CH2:5]1)[CH3:8] | 1 |
[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([OH:10])[CH:7]=[CH:6][C:5]=1[Br:11].[CH2:13](Br)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1.C([O-])([O-])=O.[K+].[K+].O>CN(C=O)C.CCOC(C)=O>[CH2:13]([O:10][C:8]1[CH:7]=[CH:6][C:5]([Br:11])=[C:4]([CH:9]=1)[C:3]([O:2][CH3:1])=[O:12])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:1... | 1 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:13]([OH:15])=[O:14])=[N:6][C:7]=1[O:8][CH2:9][CH2:10][O:11][CH3:12].IC.[C:18](=O)([O-])[O-].[Na+].[Na+].O>CN(C=O)C>[CH3:18][O:14][C:13]([C:5]1[CH:4]=[CH:3][C:2]([Br:1])=[C:7]([O:8][CH2:9][CH2:10][O:11][CH3:12])[N:6]=1)=[O:15] | 1 |
COC1=C(C=C(C=C1)CC(C1(CC1)C)NC=O)OCCOC>CC#N.P(=O)(Cl)(Cl)Cl>COC1=C(C=C2CC(N=CC2=C1)C1(CC1)C)OCCOC | 3 |
Br[CH2:2][CH2:3][N:4]1[C:28](=[O:29])[N:7]2[CH:8]([C:21]3[CH:26]=[CH:25][CH:24]=[C:23]([OH:27])[CH:22]=3)[C:9]3[NH:10][C:11]4[C:16]([C:17]=3[CH2:18][C:6]2([CH3:30])[C:5]1=[O:31])=[CH:15][C:14]([O:19][CH3:20])=[CH:13][CH:12]=4.[C:32](=O)([O-])[O-].[Na+].[Na+].CN.O.[C:41](#[N:43])[CH3:42]>O1CCCC1>[NH3:4].[CH:14]([O:19][C... | 1 |
[S:1]([O-:4])([OH:3])=[O:2].[Na+:5].[CH2:6]=[CH:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.C(OCCCC)(=O)C=C.C(O)(=O)C(C)=C>O>[CH2:6]=[CH:7][C:8]1[CH:13]=[CH:12][C:11]([S:1]([O-:4])(=[O:3])=[O:2])=[CH:10][CH:9]=1.[Na+:5] | 1 |
Cl.[CH3:2][C:3]1([CH3:14])[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[N:6](N)[CH2:5][CH2:4]1.O=[C:16]([CH2:20][CH2:21]C(O)=O)[C:17]([OH:19])=[O:18]>C(O)(=O)C>[CH3:2][C:3]1([CH3:14])[C:12]2[C:7]3=[C:8]([C:20]([CH2:16][C:17]([OH:19])=[O:18])=[CH:21][N:6]3[CH2:5][CH2:4]1)[CH:9]=[CH:10][CH:11]=2 | 1 |
ClC1=CC=C(C=C1)C1=C(COCC1)C(=O)OC>C1(=CC=CC=C1)C.O.CC(C)C[AlH]CC(C)C.[Cl-].[NH4+]>ClC1=CC=C(C=C1)C1=C(COCC1)CO | 3 |
COC=1C=CC(=C(C1)ON=C(C)C)C(C1=C(C=C(C(=C1)CCC)OC)CCC)=O>>COC1=CC2=C(C(=NO2)C2=C(C=C(C(=C2)CCC)OC)CCC)C=C1 | 5 |
ClC1=C(C(=O)N2N=C(C3=NC=C(C=C32)C(=O)O)C3=C(C=C(C=C3)C(=O)OC)F)C(=CC=C1)C(F)(F)F>>NC=1C=C2C(=NC1)C(=NN2C(C2=C(C=CC=C2C(F)(F)F)Cl)=O)C2=C(C=C(C(=O)OC)C=C2)F | 5 |
Cl[Si](C)(C)C.[N:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.Cl[S:13]([C:16]1[CH:25]=[CH:24][CH:23]=[CH:22][C:17]=1[C:18]([O:20][CH3:21])=[O:19])(=[O:15])=[O:14].Cl>ClCCl>[CH3:21][O:20][C:18]([C:17]1[CH:22]=[CH:23][CH:24]=[CH:25][C:16]=1[S:13]([NH:6][C:11]1[CH:10]=[CH:9][C:8]2[CH2:25][CH2:24][CH2:23][CH2:22][C:7]=2[C:17]=1... | 1 |
[CH:1]1([C:4]2[C:5]([N:24]([CH2:29][CH2:30][CH:31]([CH3:33])[CH3:32])[S:25]([CH3:28])(=[O:27])=[O:26])=[CH:6][C:7]3[O:11][C:10]([C:12]4[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=4)=[C:9]([C:19](=[N:21][OH:22])[NH2:20])[C:8]=3[CH:23]=2)[CH2:3][CH2:2]1.[C:34](N1C=CN=C1)(N1C=CN=C1)=[O:35].N12CCCN=C1CCCCC2>O1CCOCC1>[CH:1... | 2 |
ClC1=C(C=CC=C1)O.C(C1=CC=CC=C1)OC=1C(=NC=C(C1)Cl)[N+](=O)[O-]>>C(C1=CC=CC=C1)OC=1C(=NC=C(C1)OC1=C(C=CC=C1)Cl)[N+](=O)[O-] | 5 |
CN1CC2=C(NC=3C=CC=CC23)CC1.O1C(C1)C1=CC=NC=C1>N(C)(C)C=O.[H-].[Na+]>CN1CC2=C(N(C=3C=CC=CC23)CC(C)(O)C2=CC=NC=C2)CC1 | 3 |
CS(=O)(=O)Cl.[N+](=O)([O-])C=1C(=C(C=CC1)CO)F>CCN(CC)CC.CC1OCCC1>CS(=O)(=O)OCC1=C(C(=CC=C1)[N+](=O)[O-])F | 3 |
NC1CCOCC1.FC1=C(C=C(C=C1C(F)(F)F)C=1OC2=C(N1)C=CC=C2)[N+](=O)[O-]>CC#N.[HH].[Pd]>O1C(CCC1)NC1=C(N)C=C(C=C1C(F)(F)F)C=1OC2=C(N1)C=CC=C2 | 3 |
C(C)(C)(C)OC(=O)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.COC(=O)C1=NN(C=C1NC(C1=CC(=CC=C1)Br)=O)C1CCOCC1>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.C(C)(C)(C)P(C(C)(C)C)C(C)(C)C>COC(=O)C1=NN(C=C1NC(C1=CC(=CC=C1)C=1C=NN(C1)C(=O)OC(C)(C)C)=O)C1CCOCC1 | 3 |
COC(=O)C1(CN(CCC1=O)C(=O)OC(C)(C)C)C>>OC1C(CN(CC1)C(=O)OC(C)(C)C)(C(=O)OC)C | 5 |
C(C)OC(=O)N1CCN(CC1)CC1=NOC(=N1)C=1C=C(C=CC1)C>>Cl.C(C)OC(=O)N1CCN(CC1)CC1=NOC(=N1)C=1C=C(C=CC1)C | 5 |
COC1=C(C=C(C=N1)N1N=C(C2=C1CCOCC2)C=2C=NN(C2)CC2CCNCC2)C>>COC1=C(C=C(C=N1)N1N=C(C2=C1CCOCC2)C=2C=NN(C2)CC2CCN(CC2)C)C | 5 |
C(=O)([O-])[O-].[K+].[K+].[CH2:7]([N:9]=[C:10]=[O:11])[CH3:8].[Cl:12][C:13]1[CH:18]=[C:17]([C:19]([F:22])([F:21])[F:20])[CH:16]=[C:15]([Cl:23])[C:14]=1[O:24][C:25]1[CH:29]=[C:28]([CH3:30])[NH:27][N:26]=1.Cl>C(OCC)(=O)C>[CH2:7]([NH:9][C:10]([N:27]1[C:28]([CH3:30])=[CH:29][C:25]([O:24][C:14]2[C:15]([Cl:23])=[CH:16][C:17]... | 1 |
[NH2:1][C:2]1[C:3]([C:12]([OH:14])=[O:13])=[CH:4][C:5]2[CH2:6][CH2:7][CH2:8][CH2:9][C:10]=2[CH:11]=1.C(=O)([O-])[O-].[Na+].[Na+].[C:21](Cl)(=O)[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>>[C:22]1([C:21]2[O:13][C:12](=[O:14])[C:3]3[CH:4]=[C:5]4[C:10]([CH2:9][CH2:8][CH2:7][CH2:6]4)=[CH:11][C:2]=3[N:1]=2)[CH:27]=[CH:26... | 1 |
[NH2:1][C:2]1[C:3]([CH3:15])=[C:4]([CH3:14])[C:5]2[O:9][C:8]([CH3:11])([CH3:10])[CH2:7][C:6]=2[C:12]=1[CH3:13].[CH:16](O)=[O:17]>>[CH:16]([NH:1][C:2]1[C:3]([CH3:15])=[C:4]([CH3:14])[C:5]2[O:9][C:8]([CH3:10])([CH3:11])[CH2:7][C:6]=2[C:12]=1[CH3:13])=[O:17] | 1 |
C(=O)(O)CC1=CC(=NN1)N.C(C)(C)(C)OCCN1[C@H](CCC1)COC=1C(=CC(=C(C1)N=CN(C)C)C#N)OC>>C(C)(C)(C)OCCN1[C@H](CCC1)COC1=C(C=C2C(=NC=NC2=C1)NC1=NNC(=C1)CC(=O)O)OC | 5 |
C(#N)C1=C(C=C(C=C1)N1CCC(CC1)C(=O)NC1=CC=C(C=N1)N1CCC2(CN(C2)CC2CCN(CC2)C(=O)OC(C)(C)C)CC1)C(F)(F)F>ClCCl.O1CCOCC1>Cl.C(#N)C1=C(C=C(C=C1)N1CCC(CC1)C(=O)NC1=NC=C(C=C1)N1CCC2(CN(C2)CC2CCNCC2)CC1)C(F)(F)F | 3 |
[N+](=O)([O-])C=1C=C(C(=O)N2N=NC(=C2)C23CCN(CC2)C3)C=CC1>CO[H].N>N=1NN=C(C1)C12CCN(CC1)C2 | 3 |
C(C)(C)(C)OC(=O)NCCCN1N=C2C3=C(CCC2=C1C(=O)OC)C=C(C(=C3)C3=CC(=CC=C3)[N+](=O)[O-])OC>O1CCOCC1.ClC=1C(C(=C(C(C1Cl)=O)C#N)C#N)=O>C(C)(C)(C)OC(=O)NCCCN1N=C2C3=C(C=CC2=C1C(=O)OC)C=C(C(=C3)C3=CC(=CC=C3)[N+](=O)[O-])OC | 3 |
C(C(C)C)=O.C(CCC)OCCOC1=CC=C(C=C1)C=1C=CC2=C(C=C(CCN2)C(=O)NC2=CC(=C(C=C2)C(C2=[N+](C=CC=C2)[O-])O)OC)C1>>C(CCC)OCCOC1=CC=C(C=C1)C=1C=CC2=C(C=C(CCN2CC(C)C)C(=O)NC2=CC(=C(C=C2)C(C2=[N+](C=CC=C2)[O-])O)OC)C1 | 5 |
[OH-].[K+].C([O:5][C:6]([C:8]1[CH:9]=[CH:10][CH:11]=[C:12]2[O:16][C:15]([CH3:17])=[N:14][C:13]=12)=[O:7])C.Cl>CO>[CH3:17][C:15]1[O:16][C:12]2[C:13](=[C:8]([C:6]([OH:7])=[O:5])[CH:9]=[CH:10][CH:11]=2)[N:14]=1 | 1 |
C[O:2][C:3]([CH2:5][S:6][C@H:7]1[NH:10][C:9](=[O:11])[C@H:8]1[NH:12][C:13]([C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)([C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=O.[NH3:32]>C(O)C>[NH2:32][C:3]([CH2:5][S:6][C@H:7]1[NH:10][C:9](=[O:11])[C@H:8]1[NH:12][C:13]([C:14]1[... | 1 |
ClC1=NC=CC(N1)(C(=O)OC)N1CCC(CC1)NC(=O)C=1NC(=C(C1Cl)Cl)C>N(C)(C)C=O.CCN(CC)CC.NN>ClC1=C(NC(=C1Cl)C)C(=O)NC1CCN(CC1)C1=NC(=NC(=C1)C(=O)NN)Cl | 3 |
C1(CC1)C1=C(C(=NO1)C1=C(C=NC=C1Cl)Cl)CO>ClCCl.ClS(Cl)=O>ClCC=1C(=NOC1C1CC1)C1=C(C=NC=C1Cl)Cl | 3 |
[C:1]([C:3]1[CH:28]=[CH:27][C:6]([O:7][CH2:8][CH2:9][CH2:10][N:11]2[CH2:18][CH:17]3[O:19][CH:13]([CH2:14][N:15](C(OC(C)(C)C)=O)[CH2:16]3)[CH2:12]2)=[C:5]([F:29])[CH:4]=1)#[N:2].C(OCC)C.[ClH:35]>O1CCOCC1>[ClH:35].[F:29][C:5]1[CH:4]=[C:3]([CH:28]=[CH:27][C:6]=1[O:7][CH2:8][CH2:9][CH2:10][N:11]1[CH2:18][CH:17]2[O:19][CH:1... | 1 |
ClC1=C(C=CC(=C1Cl)C(C(F)(F)F)(C(F)(F)F)O)C1=C(N=C(S1)C(=O)OCC)C(N(CC)CC)=O>CCO[H].N>ClC1=C(C=CC(=C1Cl)C(C(F)(F)F)(C(F)(F)F)O)C1=C(N=C(S1)C(=O)N(CC)CC)C(=O)N | 3 |
[CH3:1][NH:2][CH2:3][CH2:4][NH:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.Br[CH:13]([CH2:17]Br)[C:14]([NH2:16])=[O:15]>>[CH3:1][N:2]1[CH2:3][CH2:4][N:5]([C:6]2[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=2)[CH2:17][CH:13]1[C:14]([NH2:16])=[O:15] | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:9]([N:28]3[CH2:33][CH2:32][CH:31]([C:34]([OH:36])=O)[CH2:30][CH2:29]3)=[N:10][C:11]([C:24]([F:27])([F:26])[F:25])=[N:12][C:13]=2[C:14]2[CH:19]=[CH:18][C:17]([S:20]([CH3:23])(=[O:22])=[O:21])=[CH:16][CH:15]=2)=[CH:4][CH:3]=1.Cl.[CH3:38][O:39][NH2:40].Cl.CN(C)CCCN=C=NCC.ON1C2C=CC=CC... | 2 |
CB1OB(OB(O1)C)C.BrC1=CC(=NC2=C1N=CN=C2C)Cl>O.ClCCl.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=C(C=2N=CN=C(C2N1)C)C | 3 |
C(#N)C=1C(CCCC1)C(=O)OCC>CCO[H].[OH-].[K+]>C1=C(C(CCC1)C(=O)O)C(=O)O | 3 |
C(C1=CC=CC=C1)OC(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)O>CCO[H].[Pd]C.C1=CCCCC1>COC1=CC=C(C[C@H](N)C(=O)O)C=C1 | 3 |
[N+](=O)([O-])C.COC=1C=C(C=O)C=CC1OC>>COC1=C(C=C(C=C1)[C@H]1[C@@H](CC=CC1)[N+](=O)[O-])OC | 5 |
[Si](C)(C)(C(C)(C)C)OCC=1C(=NC=CC1)C1=CC=NN1C.[Si](C)(C)(C(C)(C)C)OCC=1C(=NC=CC1)C1=NN(C=C1)C>>CN1N=CC=C1C1=NC=CC=C1CO.CN1N=C(C=C1)C1=NC=C(C=C1)CO | 5 |
C1(CCCC1)O.ClC1=NC=2CCN(CC2C=C1)CC(=O)N1CCN(CC1)C1CCC1>>C1(CCCC1)OC1=NC=2CCN(CC2C=C1)CC(=O)N1CCN(CC1)C1CCC1 | 5 |
[C:1]1([CH3:11])[CH:6]=[CH:5][C:4]([S:7](Cl)(=[O:9])=[O:8])=[CH:3][CH:2]=1.[CH3:12][CH:13]([CH2:18][CH:19]([CH3:21])[CH3:20])[CH2:14][CH:15]([OH:17])[CH3:16]>N1C=CC=CC=1>[C:1]1([CH3:11])[CH:6]=[CH:5][C:4]([S:7]([O:17][CH:15]([CH3:16])[CH2:14][CH:13]([CH3:12])[CH2:18][CH:19]([CH3:21])[CH3:20])(=[O:9])=[O:8])=[CH:3][CH:2... | 1 |
FC1=C(C=CC=C1)C(C)=O>>FC1=C(C=CC=C1)[C@@H](C)O | 5 |
O1[C:5]2([CH2:10][CH2:9][CH:8]([N:11]3[C:16](=[O:17])[C:15]([CH2:18][C:19]4[S:23][C:22]([C:24]5[CH:31]=[CH:30][CH:29]=[CH:28][C:25]=5[C:26]#[N:27])=[CH:21][CH:20]=4)=[C:14]([CH2:32][CH2:33][CH3:34])[N:13]4[N:35]=[CH:36][N:37]=[C:12]34)[CH2:7][CH2:6]2)[O:4]CC1.Cl.O1CCCC1>C(OCC)(=O)C>[OH:4][C@H:5]1[CH2:10][CH2:9][C@H:8](... | 1 |
ClC=1C=C(C=C2N=CC=NC12)C(=O)O.Cl.FC1=CC=C(C=C1)[C@H]1CNCC[C@H]1NC(=O)C1=NN(C(=C1)C(F)(F)F)C>N(C)(C)C=O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC=1C=C(C=C2N=CC=NC12)C(=O)N1C[C@@H]([C@@H](CC1)NC(=O)C1=NN(C(=C1)C(F)(F)F)C)C1=CC=C(C=C1)F | 3 |
C1COCC12CCC(CC2)=O>O.[Na+].[BH4-].CCO[H]>C1OCCC12CCC(CC2)O | 3 |
CS([C:4]1[N:9]=[CH:8][C:7]2=[CH:10][CH:11]=[C:12]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=3[O:19][CH3:20])[N:6]2[N:5]=1)=O.C(N(CC)C(C)C)(C)C.[CH3:30][N:31]1[CH2:36][CH2:35][N:34]([CH2:37][C:38]2[CH:43]=[CH:42][C:41]([NH2:44])=[CH:40][CH:39]=2)[CH2:33][CH2:32]1.COCC(O)C>>[CH3:20][O:19][C:14]1[CH:15]=[CH:16][CH:17]=[... | 1 |
[O:1]1[CH2:7][CH2:6][C:5](=[O:8])[NH:4][CH2:3][CH2:2]1.[C:9]([O:13][C:14](=O)[O:15]C(C)(C)C)([CH3:12])([CH3:11])[CH3:10].CN(C1C=CC=CN=1)C.C(N(CC)CC)C>ClCCl.O>[O:8]=[C:5]1[CH2:6][CH2:7][O:1][CH2:2][CH2:3][N:4]1[C:14]([O:13][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:15] | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[S:16][C:15]([C:17]3[C:18]([CH2:25][CH3:26])=[C:19]([CH:22]=[CH:23][CH:24]=3)[CH:20]=O)=[N:14][N:13]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH:9]([CH3:11])[CH3:10].[NH:27]1[CH2:30][CH:29]([CH2:31]C(OC)=O)[CH2:28]1.[C:36]([O-])(=[O:38])C.[Na+].CC(O)=[O:43]>CO>[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[S:16][C... | 1 |
[CH3:1][N:2]([CH3:18])[C:3]([C:5]1[S:6][C:7]2[N:8]=[CH:9][N:10]=[C:11](S(C)(=O)=O)[C:12]=2[N:13]=1)=[O:4].[CH:19]([O:22][C:23]1[CH:31]=[C:30]2[C:26]([CH:27]=[N:28][NH:29]2)=[CH:25][C:24]=1[NH2:32])([CH3:21])[CH3:20]>>[CH3:1][N:2]([CH3:18])[C:3]([C:5]1[S:6][C:7]2[N:8]=[CH:9][N:10]=[C:11]([NH:32][C:24]3[CH:25]=[C:26]4[C:... | 2 |
[CH3:1][NH:2][C:3]([CH:5]1[CH2:9][N:8]([CH2:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[C:7](=O)[CH2:6]1)=O.[Li].[H-].[Al+3].[H-].[H-]>>[CH2:10]([N:8]1[CH2:7][CH2:6][CH:5]([CH2:3][NH:2][CH3:1])[CH2:9]1)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1 | 1 |
Br[C:2]1[N:7]=[C:6]([NH:8][CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([F:16])[CH:11]=2)[CH:5]=[CH:4][CH:3]=1.[Cl:17][C:18]1[CH:23]=[C:22](B(O)O)[C:21]([F:27])=[CH:20][N:19]=1.C(Cl)Cl>COCCOC.C([O-])([O-])=O.[Na+].[Na+].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]>[Cl:17... | 1 |
[ClH:1].C[O:3][C:4]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH:7]=[CH:6][C:5]=1[CH2:14][CH:15]([NH2:17])[CH3:16].Br>>[ClH:1].[OH:3][C:4]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH:7]=[CH:6][C:5]=1[CH2:14][CH:15]([NH2:17])[CH3:16] | 1 |
O1[C:5]2([CH2:9][CH2:8][CH:7](/[CH:10]=[C:11](\[C:22]3[NH:30][C:25]4=[N:26][CH:27]=[CH:28][CH:29]=[C:24]4[CH:23]=3)/[C:12]3[CH:17]=[CH:16][C:15]([S:18]([CH3:21])(=[O:20])=[O:19])=[CH:14][CH:13]=3)[CH2:6]2)[O:4]CC1>[Pd].CO>[CH3:21][S:18]([C:15]1[CH:14]=[CH:13][C:12]([CH:11]([C:22]2[NH:30][C:25]3=[N:26][CH:27]=[CH:28][CH... | 1 |
COC1=CC=C(C=C1)B(O)O.FC=1C=C(C=CC1F)C1=CC(=NC=2N1N=C(C2I)C)N2[C@@H](CCC2)CO>C1(=CC=CC=C1)C.CCO[H].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(O)([O-])=O.[Na+]>FC=1C=C(C=CC1F)C1=CC(=NC=2N1N=C(C2C2=CC=C(C=C2)OC)C)N2[C@@H](CCC2)CO | 3 |
CC=1C=C(C(=O)OC)C=CC1S(=O)(=O)C>>CC=1C=C(C(=O)O)C=CC1S(=O)(=O)C | 5 |
CC(=C)C.[CH3:5][NH:6][C:7]([NH:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[C:16]1[CH:21]=[CH:20][C:19]([CH2:22][N:23]2[C:29]3[CH:30]=[CH:31][C:32]([C:34]([F:37])([F:36])[F:35])=[CH:33][C:28]=3[CH2:27][CH2:26][C@@H:25]([NH:38][C:39](=[O:45])[CH2:40][C:41]([NH2:44])([CH3:43])[CH3:42])[C:24]2=[O:46])=[CH:18][CH:17]=1)... | 1 |
C(#C)C1=CC=C(C=O)C=C1>>C(C)N(CC)CC1=CC=C(C=C1)C#C | 5 |
[C:1]([NH:6][CH:7](Cl)[C:8]([O:10]C)=[O:9])([O:3][CH2:4][CH3:5])=[O:2].[CH3:13][Si:14]([C:17]#[C:18][Si](C)(C)C)([CH3:16])[CH3:15].[Cl-].[Al+3].[Cl-].[Cl-].O>C(Cl)Cl>[CH3:1][C:18]#[C:17][Si:14]([CH3:16])([CH3:15])[CH3:13].[C:1]([NH:6][CH2:7][C:8]([O-:10])=[O:9])([O:3][CH2:4][CH3:5])=[O:2] | 1 |
O[CH2:2][C:3]1[C:8]2[NH:9][C:10]([C:12]([O:14][CH3:15])=[O:13])=[N:11][C:7]=2[CH:6]=[CH:5][CH:4]=1.[H-].[Na+].[CH3:18][Si:19]([CH3:26])([CH3:25])[CH2:20][CH2:21][O:22][CH2:23]Cl>CN(C)C=O>[CH3:15][O:14][C:12]([C:10]1[N:11]([CH2:23][O:22][CH2:21][CH2:20][Si:19]([CH3:26])([CH3:25])[CH3:18])[C:7]2[CH:6]=[CH:5][CH:4]=[C:3](... | 1 |
C(OC(=O)[NH:7][C:8]1[CH:13]=[CH:12][C:11]([N:14]2[CH:18]=[CH:17][CH:16]=[CH:15]2)=[CH:10][C:9]=1[NH:19][C:20](=[O:37])[CH2:21][C:22]([C:24]1[CH:29]=[CH:28][CH:27]=[C:26]([C:30]2[CH:35]=[CH:34][N:33]=[C:32]([CH3:36])[CH:31]=2)[CH:25]=1)=O)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH3:36][C:32]1[CH:31]=[C:30]([C:26]2[CH:25]=[C:2... | 1 |
[CH3:1][N:2]([CH2:4][C:5]1[CH:10]=[CH:9][N:8]=[C:7]([CH2:11][CH2:12][CH2:13][CH2:14][NH2:15])[CH:6]=1)[CH3:3].[N+](N[C:20]1[NH:25][C:24](=[O:26])[C:23]([CH2:27][C:28]2[CH:29]=[N:30][C:31]([CH3:34])=[CH:32][CH:33]=2)=[CH:22][N:21]=1)([O-])=O>N1C=CC=CC=1>[CH3:1][N:2]([CH2:4][C:5]1[CH:10]=[CH:9][N:8]=[C:7]([CH2:11][CH2:12... | 1 |
C(C)(=O)C=1C=C(C(=CC1)C1=C(C=C(C=C1)OC)OC)C(=O)O>[Al](Cl)(Cl)Cl.ClS(Cl)=O.ClCCCl>C(C)(=O)C=1C=CC2=C(C(OC3=CC(=CC=C23)OC)=O)C1 | 3 |
NC=1C=C(C=NC1)C(=O)O.ClC1=CC=C(CNC(=O)C2=CC(=C(C(=O)OC)C=C2)N=C=S)C=C1>>ClC1=CC=C(CNC(=O)C2=CC=C3C(N(C(NC3=C2)=S)C=2C=C(C=NC2)C(=O)O)=O)C=C1 | 5 |
NC1=CC=C(C(=N1)C)CNC(OC(C)(C)C)=O>ClCCl.BrN1C(CCC1=O)=O>NC1=C(C=C(C(=N1)C)CNC(OC(C)(C)C)=O)Br | 3 |
BrCCNC(OC(C)(C)C)=O.N1(CCCC1)NCCC>CC#N.[I-].[Na+].C([O-])([O-])=O.[Na+].[Na+]>C(C)(C)(C)OC(NCCNCCCN1CCCC1)=O | 3 |
Br.[F:2][C:3]1[CH:8]=[CH:7][C:6]([S:9]([C:12]2[C:13]([OH:24])=[CH:14][C:15]3[CH2:21][CH2:20][N:19]([CH3:22])[CH2:18][CH2:17][C:16]=3[CH:23]=2)(=[O:11])=[O:10])=[CH:5][CH:4]=1.[C:25]1(P(C2C=CC=CC=2)C2C=CC=CC=2)[CH:30]=CC=C[CH:26]=1.C(O)(C)C.N(C(OC(C)C)=O)=NC(OC(C)C)=O>O1CCCC1.CO.ClCCl>[F:2][C:3]1[CH:4]=[CH:5][C:6]([S:9]... | 1 |
[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:9][S:10][C:11]1[N:20]=[C:19](SCC2C=CC=C(F)C=2F)[C:18]2[C:13](=[N:14][C:15]([NH2:31])=[CH:16][N:17]=2)[N:12]=1.[NH2:32][C@@H:33]([CH2:35][OH:36])[CH3:34]>>[NH3:12].[NH2:31][C:15]1[N:14]=[C:13]2[C:18]([C:19]([NH:32][C@H:33]([CH3:34])[CH2:35][OH:36])=[N:20][C:11]([S:1... | 2 |
COC=O.COC(CC1=C(C=CC(=C1)Cl)OC1=CC=CC=C1)=O>CC(C)(C)[O-].[K+].COC(C)(C)C>COC(C(=CO)C1=C(C=CC(=C1)Cl)OC1=CC=CC=C1)=O | 3 |
[C:1]([C:3]1[CH:4]=[C:5]([C:16](=[O:24])[C:17]2[CH:22]=[CH:21][C:20](F)=[CH:19][CH:18]=2)[N:6]2[C:15]3[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=3)[CH:9]=[CH:8][C:7]=12)#[N:2].[CH3:25][N:26]([CH3:31])[CH2:27][CH2:28][CH2:29][NH2:30]>>[C:1]([C:3]1[CH:4]=[C:5]([C:16](=[O:24])[C:17]2[CH:22]=[CH:21][C:20]([NH:30][CH2:29][CH2:28... | 1 |
C(C)(C)(C)OC(=O)NC1=CC=C(C(=O)O)C=C1.N1C(=NC=C1)C=1C=CC(=C(N)C1)C>>C(C)(C)(C)OC(NC1=CC=C(C=C1)C(NC1=C(C=CC(=C1)C=1NC=CN1)C)=O)=O | 5 |
BrCCBr.Cl[Si](C)(C)C.I[CH2:11][CH2:12][CH2:13][N:14]1[C:18](=[O:19])[C:17]2=[CH:20][CH:21]=[CH:22][CH:23]=[C:16]2[C:15]1=[O:24].I[C:26]1[CH:31]=[CH:30][CH:29]=[C:28]([N+:32]([O-:34])=[O:33])[CH:27]=1.C1(C)C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C>CN(C)C=O.[Zn].C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=C... | 1 |
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