smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(C)(C)OC(=O)N1CCC(CC1)N1N=CC=2C1=NC=NC2OC2=C(C=C(C=C2)S(=O)(=O)C)F>C(=O)(C(F)(F)F)O>FC1=C(OC2=C3C(=NC=N2)N(N=C3)C3CCN(CC3)C(=O)O)C=CC(=C1)S(=O)(=O)C | 3 |
COC1(CCCCCC1)C1=C(CN(C=2N=NN(N2)CCO[Si](C)(C)C(C)(C)C)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F>>COC1(CCCCCC1)C1=C(CN(C=2N=NN(N2)CCO)CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=C(C=C1)C(F)(F)F | 5 |
COC1=C(C(=CC(=C1OC)OC)C)C(O)C1=C(C(=NC=C1Cl)Cl)Cl>C1(=CC=CC=C1)C.[O-2].[O-2].[Mn+4]>COC1=C(C(=O)C2=C(C(=NC=C2Cl)Cl)Cl)C(=CC(=C1OC)OC)C | 3 |
CC=1N=COC1C(=O)O.NC1=C(C=C(C=C1)N1C(C=C(C=C1)OCC1=CC=C(C=C1)F)=O)NC>>FC1=CC=C(COC2=CC(N(C=C2)C=2C=CC3=C(N(C(=N3)C3=C(N=CO3)C)C)C2)=O)C=C1 | 5 |
ClC1=CC(=C(COC2=C(C=CC(=N2)OC2CCN(CC2)CC2=NC3=C(N2CC2(CC2)CC#N)C=C(C=C3F)C(=O)OC)F)C=C1)F>O.C1CCCO1.[OH-].[Li+]>ClC1=CC(=C(COC2=C(C=CC(=N2)OC2CCN(CC2)CC2=NC3=C(N2CC2(CC2)CC#N)C=C(C=C3F)C(=O)O)F)C=C1)F | 3 |
Cl[C:2]1[C:7]([C:8]#[C:9][C:10]2[CH:11]=[N:12][C:13]([NH2:16])=[CH:14][CH:15]=2)=[C:6]([CH3:17])[N:5]=[C:4]([NH2:18])[N:3]=1.[C:19]([O:23][C:24](=[O:32])[NH:25][CH:26]1[CH2:31][CH2:30][CH2:29][NH:28][CH2:27]1)([CH3:22])([CH3:21])[CH3:20].C(OCC)(=O)C.C([O-])([O-])=O.[Na+].[Na+]>CN1C(=O)CCC1.CS(C)=O>[C:19]([O:23][C:24](=... | 1 |
[NH3:1].[CH2:2]([N:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]([C:18]2[O:19][C:20]([C:23](Cl)=[O:24])=[CH:21][CH:22]=2)=[N:10]1)[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1>C1COCC1>[CH2:2]([N:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]([C:18]2[O:19][C:20]([C:23](=[O:24])[NH2:1])=[CH:21][CH:22]=2)=... | 1 |
I[C:2]1[C:10]2[C:5](=[N:6][CH:7]=[N:8][C:9]=2[NH2:11])[N:4]([C@H:12]2[CH2:17][CH2:16][C@H:15]([N:18]3[CH2:23][CH2:22][N:21]([CH3:24])[CH2:20][CH2:19]3)[CH2:14][CH2:13]2)[N:3]=1.[Cl:25][C:26]1[CH:31]=[C:30](B2OC(C)(C)C(C)(C)O2)[CH:29]=[CH:28][C:27]=1[NH:41][C:42](=[O:48])[O:43][C:44]([CH3:47])([CH3:46])[CH3:45].C(=O)([O... | 1 |
ClC1=CC(=C(C=C1)C#CCN1C(C=2C(C1=O)=CC=CC2)=O)C(C2=C(C=CC=C2)F)=O>C1CCCO1.[HH].[Al].[Ni]>ClC1=CC(=C(C=C1)CCCN1C(C=2C(C1=O)=CC=CC2)=O)C(C2=C(C=CC=C2)F)=O | 3 |
C(=O)(OC(C)(C)C)N[C@@](CO)(CCC1=CC2=CC=C(C=C2C=C1)OCCCCC)C>Cl>N[C@@](CO)(CCC1=CC2=CC=C(C=C2C=C1)OCCCCC)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.Cl.Cl.C(C)[C@H]1NCCNC1>ClCCl.CCN(CC)CC>C(C)(C)(C)OC(=O)N1C[C@H](NCC1)CC | 3 |
C([O:5][C:6](=[O:37])[CH2:7][O:8][CH2:9][CH:10]([CH3:36])[CH2:11][O:12][C:13]1[C:14]2[C:21]([C:22]3[CH:27]=[CH:26][C:25]([O:28][CH3:29])=[CH:24][CH:23]=3)=[C:20]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)[O:19][C:15]=2[N:16]=[CH:17][N:18]=1)(C)(C)C>Cl.O1CCOCC1>[CH3:29][O:28][C:25]1[CH:24]=[CH:23][C:22]([C:21]2[C:1... | 1 |
C([O:4][C:5]1[CH:10]=[CH:9][C:8](Br)=[CH:7][C:6]=1[N+:12]([O-:14])=[O:13])(=O)C.[S:15]1[CH:19]=[CH:18][CH:17]=[C:16]1B(O)O.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>C(O)CCC.CCOC(C)=O.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.[Pd].[Pd]>[N+:12]([C:6... | 2 |
P(Cl)(Cl)([Cl:3])=O.[OH:6][C:7]1[N:11]([CH3:12])[N:10]=[C:9]([C:13]2[CH:18]=[CH:17][C:16]([O:19][CH:20]([CH3:22])[CH3:21])=[C:15]([CH3:23])[CH:14]=2)[CH:8]=1.[CH3:24][N:25]([CH3:28])[CH:26]=[O:27]>>[Cl:3][C:7]1[N:11]([CH3:12])[N:10]=[C:9]([C:13]2[CH:18]=[CH:17][C:16]([O:19][CH:20]([CH3:22])[CH3:21])=[C:15]([CH3:23])[CH... | 2 |
C([C@@H]1NC2C(=CC=CC=2)NC1=O)C1C=CC=CC=1.[C:19]1([C:56]2[CH:61]=[CH:60][CH:59]=[CH:58][CH:57]=2)[CH:24]=[CH:23][C:22]([S:25]([NH:28][C:29]2[CH:55]=[CH:54][C:32]([CH2:33][CH2:34][NH:35][C:36](=[O:53])[CH2:37][S:38][C:39]3[CH:44]=[CH:43][C:42]([NH:45]C(=O)OC(C)(C)C)=[CH:41][CH:40]=3)=[CH:31][CH:30]=2)(=[O:27])=[O:26])=[C... | 2 |
[NH2:1][C:2]1[S:6][C:5]([C:7]([N:9]2[CH2:14][CH2:13][O:12][CH2:11][CH2:10]2)=[O:8])=[C:4]([Cl:15])[C:3]=1[CH3:16].[C:17](Cl)(Cl)=[O:18].[CH:21]1([C:27]2[S:31][C:30]([NH2:32])=[N:29][N:28]=2)[CH2:26][CH2:25][CH2:24][CH2:23][CH2:22]1>>[Cl:15][C:4]1[C:3]([CH3:16])=[C:2]([NH:1][C:17]([NH:32][C:30]2[S:31][C:27]([CH:21]3[CH2... | 2 |
C(C)(C)(C)OC(=O)NCC(=O)O.FC(C1=CC=C(C=C1)/C=C/[C@H](C)O)(F)F.C(C)(C)(C)OC(=O)NCC(=O)OC(C)C=C>>C(C)(C)(C)OC(=O)NCC(=O)O[C@@H](C)\C=C\C1=CC=C(C=C1)C(F)(F)F | 5 |
[OH:1][C:2]1[CH:21]=[CH:20][C:5]2[C:6](=[O:19])[C:7](=[CH:9][C:10]3[CH:18]=[CH:17][C:16]4[O:15][CH2:14][O:13][C:12]=4[CH:11]=3)[O:8][C:4]=2[CH:3]=1.C(=O)([O-])[O-].[K+].[K+].CN(C)C=O.[CH2:33](I)[CH2:34][CH2:35][CH2:36][CH2:37][CH3:38]>C(OCC)(=O)C>[CH2:33]([O:1][C:2]1[CH:21]=[CH:20][C:5]2[C:6](=[O:19])[C:7](=[CH:9][C:10... | 1 |
C(C1=CC=CC=C1)O.CN(CCOC1=NN(C(=C1)C(=O)O)C)C>C1(=CC=CC=C1)C.CCN(CC)CC.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>CN(CCOC1=NN(C(=C1)NC(OCC1=CC=CC=C1)=O)C)C | 3 |
C(=O)([O-])O.[Na+].[S:6]=[C:7]1[NH:12][C:11]2[NH:13][CH:14]=[CH:15][C:10]=2[C:9](=[O:16])[N:8]1[C:17]1[CH:22]=[CH:21][C:20]([O:23][CH2:24][C:25]([F:28])([F:27])[F:26])=[CH:19][CH:18]=1.I[CH2:30][CH2:31][CH2:32][CH3:33]>CN(C)C=O>[CH2:30]([S:6][C:7]1[N:8]([C:17]2[CH:18]=[CH:19][C:20]([O:23][CH2:24][C:25]([F:28])([F:27])[... | 2 |
[CH3:1][O:2][C:3]1[CH:28]=[CH:27][C:6]([C:7]([N:9]2[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C@H:12]([NH:19][C:20]3[CH:25]=[CH:24][N:23]=[CH:22][CH:21]=3)[CH2:11][C@@H:10]2[CH3:26])=[O:8])=[CH:5][CH:4]=1.C(N(C(C)C)CC)(C)C.[C:38](Cl)(=[O:40])[CH3:39]>C(Cl)Cl>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([C:7]([N:9]2[C:18]3... | 1 |
N[C@@H]1CC[C@H](CC1)C(C)(C)O.FC(OC1=CC=C2C=C(C=NC2=C1)C(=O)O)F>ClCCl.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>FC(OC1=CC=C2C=C(C=NC2=C1)C(=O)N[C@@H]1CC[C@H](CC1)C(C)(C)O)F | 3 |
C[Si]([N-][Si](C)(C)C)(C)C.[Li+].[C:11]([C:14]1[N:15]=[N:16][CH:17]=[CH:18][CH:19]=1)(=[O:13])[CH3:12].[C:20](OC)(=[O:25])[C:21]([O:23][CH3:24])=[O:22]>O1CCCC1>[N:16]1[CH:17]=[CH:18][CH:19]=[C:14]([C:11](=[O:13])[CH2:12][C:20](=[O:25])[C:21]([O:23][CH3:24])=[O:22])[N:15]=1 | 2 |
[I:1][C:2]1[CH:3]=[CH:4][C:5]([O:11][CH:12]([CH3:14])[CH3:13])=[C:6]([CH:10]=1)[C:7]([OH:9])=O.[NH2:15][CH:16]([CH2:20][C:21]1[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[NH:23][CH:22]=1)[CH2:17][C:18]#[N:19].CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1>CN(C=O)C.O.C(N(CC)CC)C>[C:18]([CH2:17][CH:16]([NH:15][C:7](=[O:9])[C... | 2 |
[CH3:1][N:2]([CH2:16][CH2:17][NH:18][CH3:19])[S:3]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH3:13])=[C:8]([O:14][CH3:15])[CH:7]=1)(=[O:5])=[O:4].CCN(C(C)C)C(C)C.[O:29]1[C:35]2[CH:36]=[CH:37][C:38]([S:40](Cl)(=[O:42])=[O:41])=[CH:39][C:34]=2[O:33][CH2:32][CH2:31][CH2:30]1>C(Cl)Cl>[CH3:15][O:14][C:8]1[CH:7]=[C:6]([S:3]([N:2]([... | 2 |
[CH2:1]([C@@H:5]1[NH:10][CH2:9][C@H:8]([CH:11]=[CH:12][CH3:13])[NH:7][C:6]1=[O:14])[CH:2]([CH3:4])[CH3:3].[C:15]1([C@@H:21]2[CH2:23][C@H:22]2[C:24](O)=[O:25])[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1.C([C@@H]1N(C(=O)/C=C/C2C=CC=CC=2)C[C@H](CC(C)C)NC1=O)C(C)C>>[CH2:1]([C@@H:5]1[N:10]([C:24]([C@@H:22]2[CH2:23][C@H:21]2[C:1... | 2 |
C(C)OC(OCC)OCC.N1=C(C=CC=C1)CC#N>C(C)(=O)OC(C)=O>C(C)OC=C(C#N)C1=NC=CC=C1 | 3 |
C(N(CC)CC)C.[CH:8]([C:10]([CH2:12][CH3:13])=[O:11])=[CH2:9].[C:14]1([CH3:24])[CH:19]=[CH:18][C:17](S([O-])(=O)=O)=[CH:16][CH:15]=1.[NH+]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1.N[C@H:32]([C:40](O)=[O:41])[CH2:33][C:34]1C=C[CH:37]=[CH:36][CH:35]=1.Cl.C([O:48]C)(C)(C)C>C(#N)C>[CH2:24]([O:11][C:10]1[CH:12]=[CH:13][C:26]([... | 2 |
OC=1C=C2C=CC=C(C2=CC1)C(=O)OC>CC#N.F[B-](F)(F)F.F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F>FC1=C2C=CC=C(C2=CC=C1O)C(=O)OC | 3 |
[N+](=O)([O-])C=1C=C(C=CC(=O)O)C=CC1.COC=1C=C2CCNCC2=CC1OC>N(C)(C)C=O.C1(CCCCC1)N=C=NC1CCCCC1.n1nn(O)c2ccccc12>COC=1C=C2CCN(CC2=CC1OC)C(C=CC1=CC(=CC=C1)[N+](=O)[O-])=O | 3 |
COC1C=CC(C)=CC=1C(N[C@H]1CCC[C@@H]1NC1C=NC(C(F)(F)F)=CN=1)=O.Cl.[F:30][C:31]([F:46])([F:45])[C:32]1[N:33]=[CH:34][C:35]([NH:38][C@H:39]2[CH2:43][CH2:42][CH2:41][C@@H:40]2[NH2:44])=[N:36][CH:37]=1.[F:47][C:48]1[CH:56]=[CH:55][CH:54]=[C:53]([N:57]2[CH:61]=[CH:60][CH:59]=[N:58]2)[C:49]=1[C:50](O)=[O:51]>>[F:47][C:48]1[CH:... | 1 |
Cl.CNC.C(C)OC(C(C=1C=NC=CC1)Br)=O>ClCCl.CCN(CC)CC>C(C)OC(C(C=1C=NC=CC1)N(C)C)=O | 3 |
BrC=1C=CC(=NC1)CN1CCC(CC1)C(=O)OC.ClC1=C(C(=CC=C1)Cl)C1CNC1>>ClC1=C(C(=CC=C1)Cl)C1CN(C1)C=1C=CC(=NC1)CN1CCC(CC1)C(=O)OC | 5 |
C[S-].[Na+].C(C)(=O)C=1C=C(C(=NC1)Cl)Cl>>C(C)(=O)C=1C=C(C(=NC1)SC)Cl | 5 |
[C:1]([O:5][C:6]([N:8]([CH3:37])[C@@H:9]([CH3:36])[C:10]([NH:12][C@@H:13]([CH:30]1[CH2:35][CH2:34][O:33][CH2:32][CH2:31]1)[C:14]([N:16]1[C:20]2=[N:21][CH:22]=[CH:23][CH:24]=[C:19]2[CH2:18][C@H:17]1[C:25]([O:27]CC)=[O:26])=[O:15])=[O:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].C1COCC1.[Li+].[OH-].OS([O-])(=O)=O.[K+]>C(O)C>[C:1... | 1 |
C(C)OC(C1=C(C=C(C=C1)C(C)(C)O)F)OCC>Cl.CC(=O)C>FC1=C(C=O)C=CC(=C1)C(C)(C)O | 3 |
C(C)N1C(N(C(C2=CC(=CC=C12)[N+](=O)[O-])=O)C[Si](C)(C)C)=O>[HH].C(C)(=O)OCC.[Pd]>NC=1C=C2C(N(C(N(C2=CC1)CC)=O)C[Si](C)(C)C)=O | 3 |
O1C=CC2=C1C=CC=C2.C(C1=CC=CC=C1)C1(CCC(CC1)=O)N(C)C>>O1C(=CC2=C1C=CC=C2)C2(CCC(CC2)(N(C)C)CC2=CC=CC=C2)O | 5 |
[CH3:1][S-:2].[Na+].Cl[C:5]1[N:10]=[C:9]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH:8]=[CH:7][N:6]=1.ClC1N=CC=CN=1>CN(C=O)C.O>[CH3:1][S:2][C:5]1[N:10]=[C:9]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH:8]=[CH:7][N:6]=1 | 1 |
C1(=CC=CC=C1)COC=1C=C(C=CC1)CCC(=O)N>>C1(=CC=CC=C1)COC=1C=C(C=CC1)CCCN | 5 |
C(C)(=O)NC1=CC=C(C=N1)C1N(CC(CC1)C)C(C(=O)NC=1C=C(C(=NC1)NC(OC(C)(C)C)=O)CC)=O>ClCCl.Cl.O1CCOCC1>C(C)(=O)NC1=CC=C(C=N1)C1N(CC(CC1)C)C(C(=O)NC=1C=NC(=C(C1)CC)N)=O | 3 |
C1(=CC=C(C=C1)S(=O)(=O)Cl)C.FC(CO)(F)F>O.ClCCl.CCN(CC)CC>FC(COS(=O)(=O)C1=CC=C(C=C1)C)(F)F | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]([NH:12][S:13]([C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([C:22]3[CH:27]=[CH:26][C:25]([Cl:28])=[C:24]([Cl:29])[CH:23]=3)[CH:17]=2)(=[O:15])=[O:14])=[C:6]([S:8]([NH2:11])(=[O:10])=[O:9])[CH:7]=1.[C:30]1(B(O)O)[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1.C(=O)([O-])[O-].[Na+].[Na+]>CN(C=O)C.C1C=CC([P]([Pd... | 1 |
CN1N=CC(=C1)C=1N=C(C=2N(C1)N=CC2)C=2C=NN(C2)C(C(=O)OC(C)(C)C)CC>C1CCCO1.Cl.[OH-].[Li+]>CN1N=CC(=C1)C=1N=C(C=2N(C1)N=CC2)C=2C=NN(C2)C(C(=O)O)CC | 3 |
C(C)(C)(C)OC(N(C1=CC=C(C=C1)C#N)CC=1C=NC(=C(C1CO)OCC1=CC(=CC=C1)C#N)C)=O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>C(C)(C)(C)OC(N(C1=CC=C(C=C1)C#N)CC=1C=NC(=C(C1C=O)OCC1=CC(=CC=C1)C#N)C)=O | 3 |
BrC=1C(=NN(C1CC)C)C(CC=C)O>CO[H].c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.O=[O+][O-]>BrC=1C(=NN(C1CC)C)C(CC=O)O | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-])=O)=[C:4]([O:11][CH2:12][CH:13]=[CH:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17]C=2)[CH:3]=1.[Sn](Cl)Cl.[CH2:24](O)C>C(OCC)(=O)C.C(=O)(O)[O-].[Na+]>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([NH2:8])=[C:4]([O:11][CH2:12][C:13]([C:14]2[CH:15]=[CH:20][CH:19]=[CH:18][CH:17]=2)=[CH2:24])[CH:3]=1 | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)(C)COC1=C(C=CC=C1)Cl>ClCCl.Cl.C(C)(=O)OCC>ClC1=C(OCC2(CCNCC2)C)C=CC=C1 | 3 |
CON(C(=O)C1=NC=CC=N1)C.CN(C(OC(C)(C)C)=O)C>ClCCl.O(C(C)(C)C)C.CN(CCN(C)C)C.C(C)(CC)[Li]>N1=C(N=CC=C1)C(CN(C(OC(C)(C)C)=O)C)=O | 3 |
OCC1(CC1)C(=O)OCC>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C>C(=O)C1(CC1)C(=O)OCC | 3 |
Br[C:2]1[CH:3]=[C:4]([CH2:12][CH2:13][O:14][CH3:15])[C:5]([O:10][CH3:11])=[C:6]([O:8][CH3:9])[CH:7]=1.C([Li])CCC.[CH:21](N1CCOCC1)=[O:22].[Cl-].[NH4+]>C1COCC1.C(OCC)(=O)C>[CH3:9][O:8][C:6]1[CH:7]=[C:2]([CH:3]=[C:4]([CH2:12][CH2:13][O:14][CH3:15])[C:5]=1[O:10][CH3:11])[CH:21]=[O:22] | 1 |
C(C)OC(C(CC(C)=O)=O)=O.ClC1=CC(=NC=C1)C(=O)OCC>>C(C)OC(C(CC(CC(=O)C1=NC=CC(=C1)Cl)=O)=O)=O | 5 |
[ClH:1].[NH2:2][CH:3]([C:9]([OH:11])=[O:10])[CH2:4][CH2:5][CH2:6][CH2:7][NH2:8].S([O-])([O-])(=O)=O.[NH4+].[NH4+].P([O-])(O)(O)=O.[K+].S([O-])([O-])(=O)=O.[Mg+2].Cl>>[ClH:1].[NH2:2][C@@H:3]([C:9]([OH:11])=[O:10])[CH2:4][CH2:5][CH2:6][CH2:7][NH2:8] | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([C:9]2[O:10][C:11]3[CH:17]=[CH:16][CH:15]=[CH:14][C:12]=3[N:13]=2)[CH:5]=[CH:6][C:7]=1[CH3:8].C1C(=O)N([Br:25])C(=O)C1.C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1>C(Cl)(Cl)(Cl)Cl>[Br:1][C:2]1[CH:3]=[C:4]([C:9]2[O:10][C:11]3[CH:17]=[CH:16][CH:15]=[CH:14][C:12]=3[N:13]=2)[CH:5]=[CH:6][C:7]=1[CH2:8][Br:2... | 1 |
Br[C:2]1[CH:16]=[C:15]([Cl:17])[CH:14]=[CH:13][C:3]=1[O:4][CH2:5][C:6]([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7].[N:18]1[C:27]2[C:22](=[CH:23][CH:24]=[CH:25][C:26]=2B(O)O)[CH:21]=[CH:20][CH:19]=1>>[Cl:17][C:15]1[CH:14]=[CH:13][C:3]([O:4][CH2:5][C:6]([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7])=[C:2]([C:26]2[CH:25... | 2 |
C(#N)C=1C=C(C(=NC1OCC)C(=O)NCC1CCN(CC1)CC1=CN=C(S1)C1=NC=CC=C1)[N+](=O)[O-]>>NC=1C(=NC(=C(C1)C#N)OCC)C(=O)NCC1CCN(CC1)CC1=CN=C(S1)C1=NC=CC=C1 | 5 |
OC[C@H]1CN(CCO1)C(=O)OC(C)(C)C.BrCC#C>>C(C#C)OC[C@H]1CN(CCO1)C(=O)OC(C)(C)C | 5 |
C(C)(C)(C)N1N=CC(=C(C1=O)CO)SCC1=CC=C(C=C1)C(C)(C)C>>C(C)(C)(C)N1N=CC(=C(C1=O)COS(=O)(=O)C1=CC=C(C=C1)C)SCC1=CC=C(C=C1)C(C)(C)C | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([OH:9])[CH:5]=[CH:6][C:7]=1[F:8].[CH2:10]([N:12]([CH2:16][CH3:17])[C:13](Cl)=[O:14])[CH3:11]>>[CH2:10]([N:12]([CH2:16][CH3:17])[C:13](=[O:14])[O:9][C:4]1[CH:5]=[CH:6][C:7]([F:8])=[C:2]([Cl:1])[CH:3]=1)[CH3:11] | 1 |
C1(CCCC1)N1S(C=CC2=CN=C(N=C12)SC)(=O)=O>CO[H].ClCCl.C1(=CC=CC=C1)C1N(O1)S(=O)(=O)C1=CC=CC=C1>C1(CCCC1)N1S(C=CC2=CN=C(N=C12)S(=O)C)(=O)=O | 3 |
[CH:1](N1[CH2:17][CH:16]([OH:18])C1)([C:8]1C=CC=C[CH:9]=1)[C:2]1[CH:7]=CC=C[CH:3]=1.FC(F)(F)C1C=CC=C[C:22]=1[CH:23]([OH:31])C1C=CC(C)=CC=1.C(N1CC(OC(C2C=CC(Cl)=CC=2)C2C=CC(Cl)=CC=2Cl)C1)(C1C=CC=CC=1)C1C=CC=CC=1>>[C:23]([O:18][CH2:16][CH3:17])(=[O:31])[CH3:22].[CH3:9][CH2:8][CH2:1][CH:2]([CH3:7])[CH3:3] | 1 |
FC(C(F)F)(OC1=C(C=CC=C1)CC#N)F>Cl.C(C)(=O)O>FC(C(F)F)(OC1=C(C=CC=C1)CC(=O)O)F | 3 |
[N:1]([CH:4]1[CH2:10][CH:9]2[N:11]([CH2:12][C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH:6]([CH2:7][CH2:8]2)[CH2:5]1)=[N+]=[N-].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C1COCC1.O>[CH2:12]([N:11]1[CH:9]2[CH2:8][CH2:7][CH:6]1[CH2:5][CH:4]([NH2:1])[CH2:10]2)[C:13]1[CH:14]=[CH:15][CH:16]=[CH:17][CH:18]=1 | 2 |
COCCNC.ClCC1=CC=C(C(=O)NC2=NN3C(C=CC=C3NC3CCCCC3)=N2)C=C1>>C1(CCCCC1)NC1=CC=CC=2N1N=C(N2)NC(C2=CC=C(C=C2)CN(C)CCOC)=O | 5 |
CN1CCC(CC1)N.C1(CCCC1)N1[C@@H](CN(C=2C=NC(=NC12)NC1=C(C=C(C(=O)O)C=C1)OC)CC)CC>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>N.C1(CCCC1)N1[C@@H](CN(C=2C=NC(=NC12)NC1=C(C=C(C(=O)NC2CCN(CC2)C)C=C1)OC)CC)CC | 3 |
CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[C:25]([O:29][C:30]([NH:32][C:33]([NH:48][C:49]([O:51][C:52]([CH3:55])([CH3:54])[CH3:53])=[O:50])([CH2:37][CH2:38][CH2:39][NH:40][CH:41]([C:43]([O:45][CH2:46][CH3:47])=[O:44])[CH3:42])[C:34]([OH:36])=O)=[O:31])([CH3:28])([CH3:27])[CH3:26].CN1CCOCC1>CN(C)C=O>[CH2:46... | 1 |
ClC1=NC=C(C(=O)OCC)C=C1.C1(CCCC1)S>>C1(CCCC1)S(=O)(=O)C1=NC=C(C(=O)O)C=C1 | 5 |
C(C1=CC=CC=C1)OC(\C=C\C1=C(C2=C(N=CN=C2Cl)N1C(C)C)C1=NOC(=C1)C1CC1)=O>CCO[H].C(C)(=O)OCC.[Pd]>ClC=1C2=C(N=CN1)N(C(=C2C2=NOC(=C2)C2CC2)CCC(=O)O)C(C)C | 3 |
FC1=C(OC2=C3C(=NC=C2)C=C(S3)C3=CC=C(C=N3)CN(C(OC(C)(C)C)=O)CCOC)C=CC(=C1)NC(=O)N1C(N(CC1)C1=CC=CC=C1)=S>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=C(C=CC1OC1=C2C(=NC=C1)C=C(S2)C2=NC=C(C=C2)CNCCOC)NC(=O)N2C(N(CC2)C2=CC=CC=C2)=S | 3 |
C(C)(=O)O.C(=N)N.FC(C(=O)OCC)C(C(C(F)F)(F)F)=O>O.CO[H].C[O-].[Na+]>FC=1C(NC=NC1C(C(F)F)(F)F)=O | 3 |
Br[C:2]1[C:3]([CH:8]=[O:9])=[N:4][CH:5]=[CH:6][CH:7]=1.C(=O)([O-])[O-].[K+].[K+].[CH3:16][O:17][C:18]1[CH:23]=[CH:22][C:21](B(O)O)=[CH:20][CH:19]=1>COCCOC.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[CH3... | 2 |
Cl.CON.FC=1C=C(C=CC1)C1=NOC(C1)(C)C(=O)N[C@@H]1CC=C(C1)C(=O)O>ClCCl.CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>FC=1C=C(C=CC1)C1=NOC(C1)(C(=O)N[C@H]1CC(=CC1)C(=O)NOC)C | 3 |
C[Mg]Cl.FC=1C=C(C=CC1C=1SC2=NC(=CC=C2N1)C1(CC1)C1=CC=CC=C1)C(C)=O>C1(=CC=CC=C1)C.C1CCCO1.C(C)OCC>FC=1C=C(C=CC1C=1SC2=NC(=CC=C2N1)C1(CC1)C1=CC=CC=C1)C(C)(C)O | 3 |
C(CCCC)S(=O)(=O)N.C(=O)(O)C=1C=C2C(=C(NC2=CC1)C)CC1=C(C=C(C=C1)SC(C)(C)C)Cl>>ClC1=C(CC2=C(NC3=CC=C(C=C23)C(NS(=O)(=O)CCCCC)=O)C)C=CC(=C1)SC(C)(C)C | 5 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[CH:9]=[N:10][CH:11]=[C:12]([Cl:14])[CH:13]=2)[C:5]2[N:15]([CH2:27][C@H:28]3[CH2:33][CH2:32][C@H:31]([CH3:34])[CH2:30][CH2:29]3)[C:16]([CH:18]([C:20]3[C:25]([F:26])=[CH:24][CH:23]=[CH:22][N:21]=3)[CH3:19])=[N:17][C:4]=2[CH:3]=1.[CH3:35][N:36](C=O)C>[C-]#N.[Zn+2].[C-]#N>[Cl:14][C:12]1[CH:13]=[C... | 1 |
BrC=1C=C(C=CC1)C1=NN=NN1.COP(OC)(=O)C(C1=CC=C(C=C1)Br)C>>COP(OC)(=O)CC1=CC=C(C=C1)CN1N=C(N=N1)C1=CC(=CC=C1)Br | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:12][C@@H:11]([CH3:13])[CH2:10][C@H:9]1[C:14]([OH:16])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].C(N(CC)CC)C.C(Cl)(=O)OCC(C)C.[Br:32][C:33]1[CH:39]=[CH:38][C:37]([Br:40])=[CH:36][C:34]=1[NH2:35]>C1COCC1>[Br:32][C:33]1[CH:39]=[CH:38][C:37]([Br:40])=[CH:36][C:34]=1[NH:35][C:14]([C@@H:9]1[CH2:10][C@H:1... | 2 |
O=C1N=C(SC2=C1C=CC=C2)C2=CC=CC(=N2)COCCC(=O)OC(C)(C)C>C(=O)(C(F)(F)F)O>O=C1N=C(SC2=C1C=CC=C2)C2=CC=CC(=N2)COCCC(=O)O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC1=C(C2=NC=CC=C2O1)C(=O)OCC>CC#N.C1(=CC=NC=C1)N(C)C>C(C)(C)(C)OC(=O)NC1=C(C2=NC=CC=C2O1)C(=O)OCC | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:17][C:18]([NH:20][N:21]=[C:22]([C:24]2[C:28]([OH:29])=[C:27]([C:30]3[CH:35]=[CH:34][C:33]([C:36]([F:39])([F:38])[F:37])=[CH:32][CH:31]=3)[N:26]([CH3:40])[N:25]=2)[CH3:23])=[S:19])=[C:6]([CH:16]=1)[O:7][CH2:8][CH2:9][CH2:10][C:11]([O:13]CC)=[O:12].[OH-].[Na+].Cl>C(O)C>[Cl:1][C:2]1[CH:3... | 1 |
[C:1]([N:4]1[C:12]2[C:7](=[CH:8][C:9](Br)=[CH:10][CH:11]=2)[CH2:6][CH2:5]1)(=[O:3])[CH3:2].[N:14]1[CH:19]=[CH:18][C:17](B(O)O)=[CH:16][CH:15]=1.ClCCl.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]>[C:1]([N:4]1[C:12]2[C:7](=[CH:... | 1 |
BrC=1C=C(N)C=CC1.ClC1=C(C=NC2=CC(=C(C=C12)OC)OCC)C#N>CCO[H]>BrC=1C=C(C=CC1)NC1=C(C=NC2=CC(=C(C=C12)OC)OCC)C#N | 3 |
[Li]CCCC.[CH3:6][C:7]1[N:8]=[CH:9][S:10][CH:11]=1.Cl[C:13]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[C:16]([NH:23][C:24]2[CH:29]=[CH:28][C:27]([O:30][C:31]3[C:36]([C:37]4[CH:42]=[CH:41][N:40]=[C:39]([NH:43][CH3:44])[N:38]=4)=[CH:35][CH:34]=[CH:33][N:32]=3)=[CH:26][CH:25]=2)=[N:15][N:14]=1>C1COCC1.C(N(CC(O)=O)CC(O... | 1 |
CN1C=CC2=NC(=CC(=C21)CC2=CC=C(C=C2)N2N=CC=C2)C#N>Cl>CN1C=CC2=NC(=CC(=C21)CC2=CC=C(C=C2)N2N=CC=C2)C(=O)O | 3 |
[NH2:1][C:2]([NH2:4])=[O:3].[P:5]([O-:9])([O-:8])([O-:7])=[O:6]>O>[P:5]([OH:9])([OH:8])([OH:7])=[O:6].[NH2:1][C:2]([NH2:4])=[O:3] | 1 |
[CH3:1][C:2](=[CH:6][CH2:7][CH2:8][C:9]([CH3:31])=[CH:10][CH2:11][CH2:12][C:13]([CH3:30])=[CH:14][CH2:15][CH2:16][C:17]([CH3:29])=[CH:18][CH2:19][CH2:20][C:21]([CH3:28])=[CH:22][CH2:23][CH2:24][C:25](=[O:27])[CH3:26])[C:3]([OH:5])=O.[CH2:32]([NH:36][CH2:37][CH:38]([CH3:40])[CH3:39])[CH:33]([CH3:35])[CH3:34]>>[CH3:1][C:... | 1 |
ICI.C(C1=CC=CC=C1)N1N=CC(=C1)C1=C(C(=CC(=C1)CCC)C1=CC=C(C=C1)OC)N>>C(C1=CC=CC=C1)N1N=CC(=C1)C=1C(=C(C=C(C1)CCC)C1=CC=C(C=C1)OC)I | 5 |
C([O:3][C:4](=O)[CH2:5][C:6]([C:8]1[CH:13]=[CH:12][N:11]=[CH:10][C:9]=1[F:14])=O)C.[CH3:16][NH:17][C:18]([NH2:20])=[S:19].N12CCCN=C1CCCCC2.CS(O)(=O)=O>C1(C)C=CC=CC=1.O>[F:14][C:9]1[CH:10]=[N:11][CH:12]=[CH:13][C:8]=1[C:6]1[N:20]=[C:18]([SH:19])[N:17]([CH3:16])[C:4](=[O:3])[CH:5]=1 | 1 |
[CH2:1]([O:3][C:4](=[O:28])[CH2:5][C:6]1[CH:7]=[C:8]([C:14]2[CH:19]=[CH:18][C:17]([C:20]([F:23])([F:22])[F:21])=[CH:16][C:15]=2[CH2:24][NH:25][CH2:26][CH3:27])[C:9]([O:12][CH3:13])=[CH:10][CH:11]=1)[CH3:2].[CH:29]1([C:32](Cl)=[O:33])[CH2:31][CH2:30]1>>[CH2:1]([O:3][C:4](=[O:28])[CH2:5][C:6]1[CH:7]=[C:8]([C:14]2[CH:19]=... | 1 |
OC(C(C(C[C@H]1C(NCC1)=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1CCC2)C(=O)C=2N(C1=CC=CC(=C1C2)OC)C(=O)OCC2=CC=CC=C2)=O)C>CCO[H].[HH].[Pd]>OC(C(C(C[C@H]1C(NCC1)=O)NC(=O)[C@H]1N(C[C@H]2[C@@H]1CCC2)C(=O)C=2NC1=CC=CC(=C1C2)OC)=O)C | 3 |
BrCC#C.BrC=1C(=NC2=CC(=CC=C2C1)CC(C=C)O)NCC1=CC=C(C=C1)OC>>BrC=1C(=NC2=CC(=CC=C2C1)CC(C=C)OCC#C)NCC1=CC=C(C=C1)OC | 5 |
[NH2:1][N:2]1[C:7](=[O:8])[C:6]2[S:9][CH:10]=[CH:11][C:5]=2[C:4]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[N:3]1.[OH:18][C:19]12[CH2:28][CH:23]3[CH2:24][CH:25]([CH2:27][C:21]([CH2:29][C:30](O)=[O:31])([CH2:22]3)[CH2:20]1)[CH2:26]2>>[OH:18][C:19]12[CH2:28][CH:23]3[CH2:24][CH:25]([CH2:27][C:21]([CH2:29][C:30]([NH:... | 1 |
C(C)N1C2=C(N(C(C3=C1N=CC(=C3)CCOC3=C(C=C(C=C3)C3=NOC(=C3)C(=O)OCC)C)=O)C)C=CC=N2>C1CCCO1.CO[H].[OH-].[Na+]>C(C)N1C2=C(N(C(C3=C1N=CC(=C3)CCOC3=C(C=C(C=C3)C3=NOC(=C3)C(=O)O)C)=O)C)C=CC=N2 | 3 |
C(C1=CC=CC=C1)OCC1C(CN(C1)S(=O)(=O)C)CSC(C)=O>>C(C1=CC=CC=C1)OCC1C(CN(C1)S(=O)(=O)C)CS | 5 |
FC=1C=C(C(=O)O)C=CC1F.CC(C[C@@H](CN1CC(C1)O)NC)C>ClCCl.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>FC=1C=C(C(=O)N(C)[C@H](CN2CC(C2)O)CC(C)C)C=CC1F | 3 |
BrCC(=O)OCC.COC=1C=NNC1>N(C)(C)C=O.Cl.C([O-])([O-])=O.[K+].[K+]>COC=1C=NN(C1)CC(=O)OCC | 3 |
OCCCCCNC([C@H](C(C)(SC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C)NC(OCC1C2=CC=CC=C2C=2C=CC=CC12)=O)=O>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C>CC([C@@H](C(NCCCCC=O)=O)NC(OCC1C2=CC=CC=C2C=2C=CC=CC12)=O)(C)SC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[CH2:1]([O:8][C:9]1[CH:14]=[C:13]([O:15][CH3:16])[CH:12]=[CH:11][C:10]=1[CH:17]1[CH2:21][NH:20][C:19](=[O:22])[CH2:18]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].Br[C:32]1[CH:33]=[C:34]([CH:37]=[CH:38][CH:39]=1)[C:35]#[N:36].[C@@H]1(N)CCCC[C@H]1N>CCOC(C)=O.[Cu]I.O1CCOCC1.CN(C=O)C>[CH... | 1 |
Br.[OH:2][C:3]1[C:4]([S:14]([CH3:17])(=[O:16])=[O:15])=[CH:5][C:6]2[CH2:12][CH2:11][NH:10][CH2:9][CH2:8][C:7]=2[CH:13]=1.[OH-].[NH4+]>>[OH:2][C:3]1[C:4]([S:14]([CH3:17])(=[O:16])=[O:15])=[CH:5][C:6]2[CH2:12][CH2:11][NH:10][CH2:9][CH2:8][C:7]=2[CH:13]=1 | 1 |
[CH3:1][C:2]1[CH:19]=[CH:18][C:5]([CH2:6][CH:7]2[CH2:16][CH2:15][C:14]3[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=3)[C:8]2=[O:17])=[CH:4][CH:3]=1.CO.[Cl-].[Cl-].[Cl-].[Ce+3].[BH4-]>C1COCC1>[CH3:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][CH:7]2[CH2:16][CH2:15][C:14]3[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=3)[CH:8]2[OH:17])=[CH:18][CH:19... | 2 |
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