smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)OC(=O)C1=CC(=NO1)C1=CC=C(C=C1)NC=1SC2=C(N1)C=CC(=C2)F>N>FC1=CC2=C(N=C(S2)NC2=CC=C(C=C2)C2=NOC(=C2)C(=O)N)C=C1 | 3 |
[NH2:1][C:2]1[S:3][C:4]([SH:7])=[N:5][N:6]=1.[OH-].[Na+].Br[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17]>C(O)C.O>[NH2:1][C:2]1[S:3][C:4]([S:7][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17])=[N:5][N:6]=1 | 1 |
CN1N=CC(=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC=O.BrCCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>N(C)(C)C=O.[I-].[Na+].[H-].[Na+]>CN1N=CC(=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N(C=O)CCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[C:1]([N:5]([CH2:24][C:25]([F:28])([F:27])[F:26])[S:6]([C:9]1[CH:14]=[CH:13][C:12](B2OC(C)(C)C(C)(C)O2)=[CH:11][CH:10]=1)(=[O:8])=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[C:30]1[C:35]([C:36]([F:39])([F:38])[F:37])=[CH:34][C:33]([NH:40][C:41]2[N:45]=[C:44]([NH2:46])[NH:43][N:42]=2)=[CH:32][C:31]=1[Cl:47].CN1C(C)(C)CC(SC2C=CC(... | 2 |
C([O:3][C:4](=O)[CH2:5][O:6][C:7]1[CH:12]=[CH:11][C:10]([CH:13]2[CH2:17][CH2:16][CH:15]([NH:18][C@@H:19]([C:21]3[C:30]4[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=4)[CH:24]=[CH:23][CH:22]=3)[CH3:20])[CH2:14]2)=[CH:9][CH:8]=1)C.[H-].[H-].[H-].[H-].[Li+].[Al+3]>C(OCC)C.C1COCC1>[C:21]1([C@H:19]([NH:18][C@H:15]2[CH2:16][CH2:17][... | 2 |
CS(=O)(=O)Cl.CC1CCNCC1.ClC1=CC=C(C=C1)C=1C=CC(=NC1)C#CC=1C=CC2=C(C=C(O2)CO)C1>ClCCl.CCN(CC)CC>ClC1=CC=C(C=C1)C=1C=CC(=NC1)C#CC=1C=CC2=C(C=C(O2)CN2CCC(CC2)C)C1 | 3 |
[CH2:1]([N:3]([CH2:31][CH3:32])[CH2:4][CH2:5][N:6]1[C:14]2[CH:13]=[CH:12][C:11]([NH:15][CH2:16][CH2:17][NH:18]C(=O)O)=[C:10]3[S:22][C:23]4[CH:28]=[C:27]([O:29]C)[CH:26]=[CH:25][C:24]=4[C:8]([C:9]=23)=[N:7]1)[CH3:2].B(Br)(Br)Br.CO>ClC(Cl)C.ClCCl>[NH2:18][CH2:17][CH2:16][NH:15][C:11]1[CH:12]=[CH:13][C:14]2[N:6]([CH2:5][C... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:11])[CH2:5]2.[CH3:12][N:13]([CH3:28])[CH2:14][CH2:15][NH:16][C:17]([C:19]1[C:23]([CH3:24])=[C:22]([CH:25]=O)[NH:21][C:20]=1[CH3:27])=[O:18]>>[CH3:12][N:13]([CH3:28])[CH2:14][CH2:15][NH:16][C:17]([C:19]1[C:23]([CH3:24])=[C:22]([CH:25]=[C:5]2[C:4]3[C:8](=[CH... | 1 |
C1(=CC=C(C=C1)S(=O)(=O)[O-])C.C(C)(C)(C)OC1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1>>C1(=CC=C(C=C1)S(=O)(=O)[O-])C.OC1=CC=C(C=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
C(C)N1C(CCC1=O)C(=O)OC>O.C1CCCO1.[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C)N1C(CCC1CO)=O | 3 |
CS(=O)(=O)Cl.C(C(C)(C)C)(=O)OCN1C=CC2=C1N=NC=C2C=2C=NN(C2)C2C(CCC2)CO>>C(C(C)(C)C)(=O)OCN1C=CC2=C1N=NC=C2C=2C=NN(C2)C2C(CCC2)COS(=O)(=O)C | 5 |
[Si](C)(C)(C(C)(C)C)O[C@H](CCC=1C(C[C@@H]2CC3=C(C=CC=C3[C@H](C21)O[Si](C)(C)C(C)(C)C)OC)=O)CO[Si](C)(C)C(C)(C)C>CO[H].C([O-])([O-])=O.[K+].[K+].[HH].[HH].[Pd]>[Si](C)(C)(C(C)(C)C)O[C@H](CCC1C(C[C@H]2[C@@H]1CC1=CC=CC(=C1C2)OC)=O)CO[Si](C)(C)C(C)(C)C | 3 |
[F:1][C:2]1[CH:24]=[CH:23][CH:22]=[CH:21][C:3]=1[O:4][C:5]1[C:18](=[O:19])[N:17]([CH3:20])[C:8]2[N:9]=[C:10](S(C)(=O)=O)[N:11]=[CH:12][C:7]=2[CH:6]=1.[NH2:25][CH2:26][CH2:27][CH2:28][N:29]1[CH2:33][CH2:32][CH2:31][C:30]1=[O:34]>C(Cl)(Cl)Cl>[F:1][C:2]1[CH:24]=[CH:23][CH:22]=[CH:21][C:3]=1[O:4][C:5]1[C:18](=[O:19])[N:17]... | 2 |
C(C1=CC=CC=C1)N1N=CC(=C1)I>>C(C1=CC=CC=C1)N1N=CC(=C1)C=O | 5 |
CO[C:3](=[O:12])[C:4]1[CH:9]=[C:8](Br)[C:7](Cl)=[N:6][CH:5]=1.[Cl:13][C:14]1[CH:19]=[CH:18][C:17](B(O)O)=[CH:16][CH:15]=1.[CH3:23][O:24][CH2:25][CH:26]([OH:28])[CH3:27].[NH2:29][C@@H:30]1[CH2:35][CH2:34][CH2:33][CH2:32][C@H:31]1[OH:36]>>[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([C:8]2[C:7]([O:28][CH:26]([CH3:27])[CH2:25][O:2... | 1 |
C(CC)(=O)Cl.NC1=CC2=C(N=C3C(NC(N=C3N2CCCC2=CC=C(C=C2)Cl)=O)=O)C=C1C>>ClC1=CC=C(C=C1)CCCN1C2=C(N=C3C(NC(N=C13)=O)=O)C=C(C(=C2)NC(CC)=O)C | 5 |
[CH3:1][O:2][C:3](=[O:31])[CH2:4][O:5][C:6]1[CH:15]=[CH:14][C:13]([F:16])=[C:12]2[C:7]=1[C:8]([O:27][CH:28]([F:30])[F:29])=[C:9]([CH2:19][C:20]1[CH:25]=[CH:24][C:23](Br)=[CH:22][CH:21]=1)[C:10]([CH2:17][CH3:18])=[N:11]2.[CH3:32][O:33][C:34](=[O:36])[NH2:35].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC... | 2 |
[CH3:1][C:2](/[CH:4]=[N:5]/[OH:6])=O.[F:7][C:8]([F:18])([F:17])[C:9]1[CH:14]=[CH:13][C:12]([NH:15][NH2:16])=[CH:11][CH:10]=1.C(OCC)(=O)C>C(OCC)C.O.O.O.O.O.O.S([O-])([O-])(=O)=O.[Cu+2]>[CH3:1][C:2]1[CH:4]=[N+:5]([O-:6])[N:15]([C:12]2[CH:13]=[CH:14][C:9]([C:8]([F:7])([F:18])[F:17])=[CH:10][CH:11]=2)[N:16]=1 | 1 |
[NH2:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH:5]=[CH:4][C:3]=1[CH3:12].Cl[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]Cl.Cl>ClC1C=CC=CC=1>[CH3:12][C:3]1[CH:4]=[CH:5][C:6]2[C:11](=[CH:10][CH:9]=[CH:8][CH:7]=2)[C:2]=1[N:1]1[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]1 | 1 |
C(#N)C1=C(C=C(C=C1)NC(C(=C)C)=O)C(F)(F)F>O(O[H])[H].ClCCl.C(=O)(C(F)(F)F)O>C(#N)C1=C(C=C(C=C1)NC(=O)C1(OC1)C)C(F)(F)F | 3 |
CC1(OCCO1)C1=CC=C(S1)CN1N=C(C=C1)[N+](=O)[O-]>>CC1(OCCO1)C1=CC=C(S1)CN1N=C(C=C1)N | 5 |
C[S-].[Na+].ClC1=NC=C(C(=C1)OC)[N+](=O)[O-]>N(C)(C)C=O.ClCCl>COC1=CC(=NC=C1[N+](=O)[O-])SC | 3 |
[CH:1]1[CH:6]=[N:5][CH:4]=[C:3]([CH:7]2[NH:11][CH2:10][CH2:9][CH2:8]2)[CH:2]=1.[CH2:12]=O.[OH-].[Na+]>C(O)=O>[N:5]1[CH:4]=[C:3]([CH:7]2[CH2:8][CH2:9][CH2:10][N:11]2[CH3:12])[CH:2]=[CH:1][CH:6]=1 | 2 |
C1(=CC=CC=C1)C(C(=O)OC)=O.C[Si](C)(C)N(C=1C=C(C=CC1)[Mg]Cl)[Si](C)(C)C>N(C)(C)C=O.C1CCCO1>NC=1C=C(C=CC1)C(C(=O)OC)(C1=CC=CC=C1)O | 3 |
[C:1]1([CH3:20])[CH:6]=[CH:5][C:4]([C:7]2[O:8][C:9]3[C:15]([C:16]([O:18][CH3:19])=[O:17])=[CH:14][CH:13]=[CH:12][C:10]=3[N:11]=2)=[CH:3][CH:2]=1.C1C(=O)N([Br:28])C(=O)C1>C(Cl)(Cl)(Cl)Cl>[Br:28][CH2:20][C:1]1[CH:2]=[CH:3][C:4]([C:7]2[O:8][C:9]3[C:15]([C:16]([O:18][CH3:19])=[O:17])=[CH:14][CH:13]=[CH:12][C:10]=3[N:11]=2)... | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[NH:11][C:10]3[CH:12]=[CH:13][CH:14]=[CH:15][C:9]=3[C:8]([N:16]3[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]3)=[N:7][C:6]=2[CH:22]=1.Cl[C:24]([O:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38])=[O:25]>>[CH2:27]([O:26][C:24]([N:19]1[CH2:20][CH... | 2 |
[OH:1][CH2:2][C:3]1[N:4]=[CH:5][C:6]2[NH:7][C:8]3[C:13]([C:14]=2[CH:15]=1)=[CH:12][CH:11]=[CH:10][CH:9]=3.C([O-])(=O)C.C([O-])(=O)C.C([O-])(=O)C.C([O-])(=O)C.[Pb+4]>O>[CH:5]1[C:6]2[NH:7][C:8]3[C:13](=[CH:12][CH:11]=[CH:10][CH:9]=3)[C:14]=2[CH:15]=[C:3]([CH:2]=[O:1])[N:4]=1 | 1 |
[H-].[H-].[H-].[H-].[Li+].[Al+3].[N:7]1([C:12]2[CH2:13][CH2:14][C:15]3[C:20]([CH:21]=2)=[CH:19][C:18]([C:22](OCC)=[O:23])=[CH:17][CH:16]=3)[CH:11]=[CH:10][N:9]=[CH:8]1.O>C1COCC1>[N:7]1([C:12]2[CH2:13][CH2:14][C:15]3[C:20]([CH:21]=2)=[CH:19][C:18]([CH2:22][OH:23])=[CH:17][CH:16]=3)[CH:11]=[CH:10][N:9]=[CH:8]1 | 1 |
[C:1]1([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH2:7][N:8]1[C:16]2[C:11](=[CH:12][C:13]([O:17][CH3:18])=[CH:14][CH:15]=2)[C:10]([CH2:19][C:20]([NH2:22])=[O:21])=[C:9]1[CH3:23].C(OC(=O)CC1C2C(=CC=C(OC)C=2)[N:37](CC2C=CC=CC=2C2C=CC=CC=2)C=1C)C.NN.O>C(O)C>[C:1]1([C:24]2[CH:29]=[CH:... | 1 |
COC(=O)C1=NC=CC=C1Br>>BrC=1C(=NC=CC1)CO | 5 |
COC1=C(CN2C(N(C3=C(C2=O)C=C(S3)CC)CC3=CC=C(C=C3)C3=C(C=CC=C3)C3=NOC(N3COCCOC)=O)=O)C=CC(=C1)OC>C1(=CC=CC=C1)C.C(=O)(C(F)(F)F)O>C(C)C1=CC2=C(N(C(NC2=O)=O)CC2=CC=C(C=C2)C2=C(C=CC=C2)C2=NOC(N2COCCOC)=O)S1 | 3 |
CC=1NC=C(N1)C.BrC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F>>[N+](=O)([O-])C1=CC(=C(C=C1)N1C=NC=C1)C(F)(F)F | 5 |
[C:1](Cl)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH:10][CH:11]1[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]1.N1C=CC=CC=1>ClCCl>[C:1]([N:14]1[CH2:15][CH2:16][CH:11]([OH:10])[CH2:12][CH2:13]1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[CH:1]1[C:6](=CN=O)[CH:5]=[CH:4][NH:3][CH:2]=1.Cl[N:11]1[C:15](=O)[CH2:14][CH2:13][C:12]1=O.[CH2:18]([O:20]CC)[CH3:19].O>CN(C=O)C>[N:11]1([C:6]2[CH2:1][CH2:2][N:3]([C:18](=[O:20])[CH3:19])[CH2:4][CH:5]=2)[CH2:15][CH2:14][CH2:13][CH2:12]1 | 1 |
[CH:1](NC(C)C)(C)C.C([Li])CCC.[Cl:13][C:14]1[CH:15]=[C:16]([N:22]2[C@@H:30]([CH:31]3[CH2:35][CH2:34][CH2:33][CH2:32]3)[C@@H:29]3[C:24]([C:25]4[CH:39]=[CH:38][C:37]([C:40]([O:42]C)=[O:41])=[CH:36][C:26]=4[CH2:27][CH2:28]3)=[N:23]2)[CH:17]=[CH:18][C:19]=1[C:20]#[N:21].IC.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].[OH-].[Na+].Cl>O1... | 1 |
BrC1=CN=C(C2=CC(=C(C=C12)C#N)OC)OC[C@H]1NC([C@H]([C@H]1CC)F)=O>>BrC1=CN=C(C2=CC(=C(C=C12)C(=O)N)OC)OC[C@H]1NC([C@H]([C@H]1CC)F)=O | 5 |
[CH2:1]([C@@H:5]1[NH:10][CH2:9][C@H:8]([CH2:11][CH:12]([CH3:14])[CH3:13])[NH:7][C:6]1=[O:15])[CH:2]([CH3:4])[CH3:3].[C:16](O)(=[O:25])/[CH:17]=[CH:18]/[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.C(N(C(C)C)CC)(C)C.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F>C(Cl)Cl>[CH2:1]([C@@H:5]1[N:10]([C:16](=[O:25])/[CH:1... | 2 |
Br[CH2:2][C:3]([C:5]1[S:6][C:7]([Br:10])=[CH:8][CH:9]=1)=O.[NH2:11][C:12]([NH2:14])=[S:13]>CCO>[Br:10][C:7]1[S:6][C:5]([C:3]2[N:11]=[C:12]([NH2:14])[S:13][CH:2]=2)=[CH:9][CH:8]=1 | 2 |
CC(C(=O)OC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N2C(N=C(C=C2)NO)=O)C>C(=O)O>CC(C(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C(N=C(C=C1)NO)=O)C | 3 |
[N:1]1[CH:6]=[CH:5][C:4]([N:7]2[CH2:12][CH2:11][CH:10]([C:13](Cl)=[O:14])[CH2:9][CH2:8]2)=[CH:3][CH:2]=1.[NH2:16][CH:17]([C:37](N1CCCCC1)=[O:38])[CH2:18][NH:19][C:20](=[O:36])[CH2:21][NH:22][S:23]([C:26]1[CH:35]=[CH:34][C:33]2[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=2)[CH:27]=1)(=[O:25])=[O:24]>>[CH:27]1[C:28]2[C:33](=[CH... | 1 |
ClC=1C(=NC(=C(C1F)F)F)F>>NC1=C(C(=NC(=C1F)F)F)Cl | 5 |
ClC=1C=C(C=CC1C)C(C(=O)NC)(C(F)(F)F)O>O1CCOCC1.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>FC(C(C(=O)NC)(C1=CC(=C(C=C1)C)B1OC(C(O1)(C)C)(C)C)O... | 3 |
FC(C1=NC=CC(=N1)C(=O)OCC)(F)F>O.C1CCCO1.Cl.O[Li].O>FC(C1=NC=CC(=N1)C(=O)O)(F)F | 3 |
Cl.[CH3:2][C:3]1[C:8](C(O)=O)=[C:7]([C:12]([F:15])([F:14])[F:13])[CH:6]=[C:5]([CH3:16])[N:4]=1.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=O)C=CC=CC=1.C([N:36]([CH2:39]C)CC)C.[OH2:41].[C:42]([OH:46])([CH3:45])([CH3:44])[CH3:43]>>[C:42]([O:46][C:39]([NH:36][C:8]1[C:3]([CH3:2])=[N:4][C:5]([CH3:16])=[CH:6][C:7]=1[C:12]([F:13])([F:14])... | 1 |
[OH:1][CH2:2][CH:3](CO)O.CC(OCC(O)CO)=O.[CH3:16][C:17]([O:19][CH2:20][CH:21]([O:24][C:25]([CH3:27])=[O:26])[CH2:22][OH:23])=[O:18]>O>[CH3:16][C:17](=[O:18])[O:19][CH2:20][CH:21]([CH2:22][O:23][C:2](=[O:1])[CH3:3])[O:24][C:25](=[O:26])[CH3:27] | 1 |
O1CCOCC1.[OH-].[Na+].C([O:17][CH2:18][C@@H:19]1[O:24][C@@H:23]([O:25][CH:26]([C:33]2[CH:38]=[CH:37][C:36]([Cl:39])=[CH:35][C:34]=2[Cl:40])[CH2:27][N:28]2[CH:32]=[CH:31][N:30]=[CH:29]2)[CH2:22][CH2:21][CH2:20]1)(=O)C1C=CC=CC=1>O>[OH:17][CH2:18][C@@H:19]1[O:24][C@@H:23]([O:25][CH:26]([C:33]2[CH:38]=[CH:37][C:36]([Cl:39])... | 1 |
O1CCCC(C2=C1C=CC=C2)=O.NN1C(=C(C(C=C1)=O)OCC1=CC=CC=C1)C(=O)OC>C(C)(=O)O>C(C1=CC=CC=C1)OC1=C(N(C=CC1=O)\N=C\1/C2=C(OCCC1)C=CC=C2)C(=O)OC | 3 |
C(CC(C)C)(=O)O.ClC1=C(N=NC=C1N1CCC(CC1)C1=CC=CC=C1)NN>C1CCCO1.ClCCl.ClS(Cl)=O>ClC1=C(N=NC=C1N1CCC(CC1)C1=CC=CC=C1)NNC(CC(C)C)=O | 3 |
ClCC1=CC=C(C(=O)Cl)C=C1.COC=1C=C2C(=CC=NC2=CC1OC)OC1=C(C=C(N)C=C1)F>C1(=CC=CC=C1)C.CCO[H]>ClCC1=CC=C(C=C1)C(=O)N=C=S.ClCC1=CC=C(C(=O)NC(=S)NC2=CC(=C(C=C2)OC2=CC=NC3=CC(=C(C=C23)OC)OC)F)C=C1 | 3 |
CC1=CC=C(C=C1)N=C=O.FC=1C=C2C(=CC=NC2=CC1)N1CCC(CC1)N>C1CCCO1.Cl.C(C)(C)N(C(C)C)CC>FC=1C=C2C(=CC=NC2=CC1)N1CCC(CC1)NC(=O)NC1=CC=C(C=C1)C | 3 |
C(C1=CN=CC=C1)(=O)O.C(C)C(CN)CCCC>O.C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C(C)C(CC1=C(C(=O)N)C=CC=N1)CCCC | 3 |
Cl.N1(CCCCC1)CCCCl.[N+](=O)([O-])C1=CC2=C(NC(O2)=O)C=C1>CC#N.C([O-])([O-])=O.[K+].[K+]>[N+](=O)([O-])C1=CC2=C(N(C(O2)=O)CCCN2CCCCC2)C=C1 | 3 |
[CH2:1]([C:4]1[C:13]([NH:14][C@H:15]2[CH2:20][CH2:19][C@H:18]([NH:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:17][CH2:16]2)=[CH:12][CH:11]=[CH:10][C:5]=1[C:6]([O:8][CH3:9])=[O:7])[CH:2]=[CH2:3].[CH:29](=O)[CH3:30].CC(O)=O.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+]>ClCCCl.C(Cl)Cl>[CH2:1]([C:4]1[C:13]([N:14... | 2 |
[CH2:1]([SH: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].[N+:18]([C:21]1[CH:26]=[CH:25][C:24]([N:27]=[C:28]=[O:29])=[CH:23][CH:22]=1)([O-:20])=[O:19]>C(#N)C>[N+:18]([C:21]1[CH:22]=[CH:23][C:24]([NH:27][C:28](=[O:29])[S:17][CH2:1][CH2:2][CH2:3][CH2:... | 1 |
CN1C(=C(C(=O)O)C(C=C1C1=CC=CC=C1)=O)C>CO[H].[OH-].[Na+]>CN1C(=C(C(=O)[O-])C(C=C1C1=CC=CC=C1)=O)C.[Na+] | 3 |
C(C1=CC=CC=C1)OC(N)=O.C(C)(C)(C)OC(=O)N1C(C2=C(CC1)N(C(=C2)C2=CC(=NC=C2)Cl)C)=O>>C(C)(C)(C)OC(=O)N1C(C2=C(CC1)N(C(=C2)C2=CC(=NC=C2)NC(=O)OCC2=CC=CC=C2)C)=O | 5 |
CC1=C(C=C(C=C1)C=1N=C2C=CC(=NN2C1)C=1C(=NC=CC1)C(F)(F)F)[N+](=O)[O-]>>CC1=C(N)C=C(C=C1)C=1N=C2C=CC(=NN2C1)C=1C(=NC=CC1)C(F)(F)F | 5 |
C[Si](C)(C)C=[N+]=[N-].C(C)(C)(C)OC(=O)N(C1=NC=CC(=C1)C[C@@H]1[C@H](NC1=O)C(=O)NS(=O)(=O)C1=CC=C(C=C1)F)C(=O)OC(C)(C)C>>C(C)(C)(C)OC(=O)N(C1=NC=CC(=C1)C[C@@H]1[C@H](NC1=O)C(=O)N(C)S(=O)(=O)C1=CC=C(C=C1)F)C(=O)OC(C)(C)C | 5 |
CN.COC(C1=CN=CC=C1NC1=CC(=NC2=NC=CC=C12)C1=C(C=CC(=C1)Cl)F)=O>CCO[H]>ClC=1C=CC(=C(C1)C1=NC2=NC=CC=C2C(=C1)NC1=CC=NC=C1C(=O)NC)F | 3 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)B(O)O.C(C)(C)(C)OC(=O)N1C[C@@H](CC1)N1C=C(C2=C1N=CN=C2N)I>O.ClCCl.C([O-])([O-])=O.[Na+].[Na+].COCCOC.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]>C(C)(C)(C)OC(=O)N1C[C@@H](CC1)N1C=C(C2=C1N=CN=C2N)C2=CC=C(C=C2)OC2=CC=CC=C2 | 3 |
C1N(P(Cl)(N2C(=O)OCC2)=O)C(=O)OC1.[F:16]/[C:17](=[CH:21]\[C:22]1[CH:27]=[CH:26][C:25]([N:28]2[CH:32]=[C:31]([CH3:33])[N:30]=[CH:29]2)=[C:24]([O:34][CH3:35])[CH:23]=1)/[C:18]([OH:20])=O.[NH2:36][N:37]1[CH2:42][CH2:41][CH2:40][CH:39]([C:43]2[C:48]([F:49])=[CH:47][C:46]([F:50])=[CH:45][C:44]=2[F:51])[C:38]1=[O:52].C(N(C(C... | 1 |
[C:1]1([CH3:15])[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[NH:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[CH3:14].[S].II.[SH2:19]>>[CH3:14][C:9]1[C:8]2[NH:7][C:2]3[C:3](=[CH:4][CH:5]=[CH:6][C:1]=3[CH3:15])[S:19][C:13]=2[CH:12]=[CH:11][CH:10]=1 | 1 |
C(C)(C)(C)O.C(=C)C1=NC=CC(=C1)[C@H](CC)NC(=O)C=1C2=C(C=NC1)N(N=C2)C2=CC=C(C=C2)F>O.C1(=NC(=CC=C1)C)C.O1CCOCC1.I(=O)(=O)(=O)[O-].[Na+].[Os](=O)(=O)(=O)=O>C(=O)C1=NC=CC(=C1)[C@H](CC)NC(=O)C=1C2=C(C=NC1)N(N=C2)C2=CC=C(C=C2)F | 3 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[O:7][CH2:8][C:9]1[CH:27]=[CH:26][C:12]([CH2:13][C:14]2[CH:18]=[C:17]([C:19]3[C:20]([NH2:25])=[N:21][CH:22]=[CH:23][CH:24]=3)[O:16][N:15]=2)=[CH:11][CH:10]=1.[CH3:28][S:29]([OH:32])(=[O:31])=[O:30]>CO>[CH3:28][S:29]([OH:32])(=[O:31])=[O:30].[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[... | 1 |
FC1=CC=C(C=C1)N=C=O.CN1S(C2=C(CC1=O)C=C1CCCCC1=C2)(=O)=O>CCN(CC)CC.CS(=O)C>CN1SC2=C(CC1=O)C=C1CCCCC1=C2 | 3 |
C1(=CC=CC=C1)C1=NN2C(C=CC=C2)=C1C=O>CCO[H].Cl.NO>Cl.C1(=CC=CC=C1)C1=NN2C(C=CC=C2)=C1C=NO | 3 |
[N+](=O)(OCCCC1=CC=C(C=C1)C1OCCO1)[O-]>O.CO[H].Cl>[N+](=O)(OCCCC1=CC=C(C=C1)C=O)[O-] | 3 |
[N+](=O)([O-])[O-].[NH4+].C(C)(C)(C)C1=CC(=C(C=C1)C1=NC(=C(C(=N1)NCC1=CC=C(C=C1)OC)C(=O)OCC)C)CO>CC#N.O.C(C)(=O)OCC>NC1=NC(=NC(=C1C(=O)OCC)C)C1=C(C=C(C=C1)C(C)(C)C)CO | 3 |
ClC1=NC=C(C=C1)OC>N(C)(C)C=O.C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].[Cl-].[NH4+]>ClC=1C=C(C=O)C(=CN1)OC | 3 |
ClC1=CC=C2C(=N1)N=C(O2)SC.CN1CC2C(CC1)CCN2>CCN(CC)CC.O1CCOCC1.CN1C(CCC1)=O>ClC1=CC=C2C(=N1)N=C(O2)N2CCC1C2CN(CC1)C | 3 |
FC(C1=CC=C(C(=O)O)C=C1)(F)F>>N1(CCCC1)C(=O)C1=CC=C(C=C1)C(F)(F)F | 5 |
ClC(C1OCC(O1)CO)(Cl)Cl>[Zn].C(C)(=O)O>ClC(C1OCC(O1)CO)Cl | 3 |
[CH2:1]([C:3]1[C:10]([OH:11])=[CH:9][CH:8]=[C:7]([CH2:12][CH3:13])[C:4]=1[CH:5]=[O:6])[CH3:2].C(=O)([O-])[O-].[Cs+].[Cs+].[CH2:20](Br)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>>[CH2:20]([O:11][C:10]1[C:3]([CH2:1][CH3:2])=[C:4]([C:7]([CH2:12][CH3:13])=[CH:8][CH:9]=1)[CH:5]=[O:6])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23... | 1 |
ClC1=CC=C(C=C1)C(C(=O)OCC)(F)F>[Na+].[BH4-].CCO[H]>ClC1=CC=C(C=C1)C(CO)(F)F | 3 |
ClC=1C(=C2C=NN(C2=CC1C)C1OCCCC1)N1CCC=2C(=CC(=NC2C1)C(N[C@@H](CN(C)C)C)=O)N1C[C@@H](N(CC1)C(=O)OCC1=CC=CC=C1)CC#N>>ClC=1C(=C2C=NN(C2=CC1C)C1OCCCC1)N1CCC=2C(=CC(=NC2C1)C(=O)N[C@@H](CN(C)C)C)N1C[C@@H](NCC1)CC#N | 5 |
C1(=CC=CC=C1)CN1CCC(CC1)=O.NC=1C=C2C=NNC2=CC1>>C(C1=CC=CC=C1)N1CCC(CC1)NC=1C=C2C=NNC2=CC1 | 5 |
CC=1C=C(CSC2=CC=C(C=C2)[N+](=O)[O-])C=C(C1)C>O.[Fe].CCO[H]>CC=1C=C(CSC2=CC=C(C=C2)N)C=C(C1)C | 3 |
F[C:2]1[CH:7]=[CH:6][C:5]([N:8]([CH3:18])[S:9]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)(=[O:11])=[O:10])=[CH:4][C:3]=1[N+:19]([O-:21])=[O:20].Cl.[NH2:23][CH2:24][CH:25]1[CH2:30][CH2:29][CH2:28][CH2:27][O:26]1>CCO.CCOC(C)=O>[CH3:18][N:8]([C:5]1[CH:6]=[CH:7][C:2]([NH:23][CH2:24][CH:25]2[CH2:30][CH2:29][CH2:28][CH2... | 2 |
[NH2:1][C:2]1[N:6]([CH3:7])[N:5]=[C:4]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[C:3]=1[C:14]1[CH:28]=[CH:27][C:17]2[N:18]([CH:23]3[CH2:26][CH2:25][CH2:24]3)[C:19](=[O:22])[N:20]([CH3:21])[C:16]=2[CH:15]=1.C(N(CC)CC)C.[C:36](Cl)(=[O:38])[CH3:37]>C(Cl)(Cl)Cl.C(=O)(O)[O-].[Na+]>[NH2:1][C:2]1[N:6]([CH3:7])[N:5]=[C:4](... | 1 |
C(C1=CC=CC=C1)C12C(CCCC3=C1C=CC(=C3)O)CC(CC2)=O>>C(C1=CC=CC=C1)[C@@]12C3=C(CCC[C@H]1CC(CC2)=O)C=C(C=C3)OS(=O)(=O)C(F)(F)F.C(C3=CC=CC=C3)[C@]32C1=C(CCC[C@@H]3CC(CC2)=O)C=C(C=C1)OS(=O)(=O)C(F)(F)F | 5 |
[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:9][NH2:10].Cl[C:12]1[CH:22]=[C:16]2[N:17]([CH3:21])[CH2:18][CH2:19][CH2:20][N:15]2[C:14](=[O:23])[N:13]=1>>[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:9][NH:10][C:12]1[CH:22]=[C:16]2[N:17]([CH3:21])[CH2:18][CH2:19][CH2:20][N:15]2[C:14](=[O:23])[N:13]=1 | 1 |
Cl.[NH2:2][CH2:3][C:4]([C:6]1[CH:11]=[CH:10][C:9]([F:12])=[CH:8][CH:7]=1)=O.[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([N:20]=[C:21]=[S:22])=[CH:16][CH:15]=1.C(=O)([O-])O.[Na+]>C(O)C>[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([N:20]2[C:4]([C:6]3[CH:11]=[CH:10][C:9]([F:12])=[CH:8][CH:7]=3)=[CH:3][N:2]=[C:21]2[SH:22])=[CH:16][CH:15]=1 | 1 |
NC=1C=C(C=NC1)Br>>BrC=1C=C(C=NC1)NC(C)=O | 5 |
C(C=C)(=O)Cl.C(=O)(O)C1=CC=C(C=C1)\C=C\C1=CC=C(C=C1)OCCCCCCO>>C(=O)(O)C1=CC=C(C=C1)\C=C\C1=CC=C(C=C1)OCCCCCCOC(C=C)=O | 5 |
C(C)(C)OB(OC(C)C)OC(C)C.BrC=1C=CC(=C(N(CC2=CC=C(C=C2)OC)CC2=CC=C(C=C2)OC)C1)Cl>C(CCC)[Li].CCCCCC.C1CCOC1.CCOCC>COC1=CC=C(CN(C=2C=C(C=CC2Cl)B(O)O)CC2=CC=C(C=C2)OC)C=C1 | 3 |
[N+](=O)([O-])C=1C=C(C=CC1)O.C(C1=CC=CC=C1)(=O)NC1=C(C(=O)OC(C)(C)C)C=CC(=C1)Br>>C(C1=CC=CC=C1)(=O)NC1=C(C(=O)OC(C)(C)C)C=CC(=C1)OC1=CC(=CC=C1)[N+](=O)[O-] | 5 |
BrCC1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C.C(C1=CC=CC=C1)C1=C2N(C=C(N1)C1=CC=CC=C1)C(C(=N2)CC=2OC=CC2)=O>>C(C1=CC=CC=C1)C=1C=2N(C=C(N1)C1=CC=CC=C1)C(=C(N2)CC=2OC=CC2)OCC2=CC=C(C=C2)B2OC(C(O2)(C)C)(C)C | 5 |
ClC1=CC=C(C=C1)CC(F)(F)F>O.S(O)(O)(=O)=O.[N+](=O)(O)[O-]>ClC1=C(C=C(C=C1)CC(F)(F)F)[N+](=O)[O-] | 3 |
BrC1=CC=C(C(=N1)Cl)NC(C)=O>C1(=CC=CC=C1)C.COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>BrC1=CC=C2C(=N1)SC(=N2)C | 3 |
Cl.[F:2][C:3]1[CH:4]=[CH:5][C:6]2[N:15]=[C:14]([NH2:16])[C:13]3[CH:12]=[C:11]([CH3:17])[S:10][C:9]=3[NH:8][C:7]=2[CH:18]=1.[NH:19]1[CH2:24][CH2:23]N[CH2:21][C@@H:20]1[CH2:25][CH2:26][OH:27].C(N(C(C)C)CC)(C)C.CS(C)=O>C(OCC)(=O)C.C1(C)C=CC=CC=1>[NH3:8].[CH3:26][OH:27].[F:2][C:3]1[CH:4]=[CH:5][C:6]2[N:15]=[C:14]([N:16]3[C... | 1 |
BrC1C=CC(S(OCC[CH:14]2[CH:21]3[CH2:22][CH:17]4[CH2:18][CH:19]([CH2:23][CH:15]2[CH2:16]4)[CH2:20]3)(=O)=O)=CC=1.[I-:24].[Na+].C[C:27]([CH3:29])=O>>[C:19]12([CH2:29][CH2:27][I:24])[CH2:18][CH:17]3[CH2:22][CH:21]([CH2:14][CH:15]([CH2:16]3)[CH2:23]1)[CH2:20]2 | 1 |
BrC=1C=C2\C(\C(NC(C2=CC1)=O)=O)=C/OC.Cl.NCC1=CC(NC=C1)=O>N(C)(C)C=O.O.C1CCCO1.CCN(CC)CC>BrC=1C=C2/C(/C(NC(C2=CC1)=O)=O)=C/NCC1=CC(NC=C1)=O | 3 |
C1COCCN1.C(C)(C)(C)OC(=O)N1C[C@@H](C[C@@H](C1)N(CC(C)C)C(=O)C1=NC2=C(N1CCCCOC)C(=CC=C2)F)C(=O)O>>FC1=CC=CC2=C1N(C(=N2)C(=O)N([C@@H]2CN(C[C@@H](C2)C(=O)N2CCOCC2)C(=O)OC(C)(C)C)CC(C)C)CCCCOC | 5 |
[F:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[C:12]([CH3:14])[C:11]([C:15]([OH:17])=O)=[CH:10][N:9]=2)[CH:5]=[CH:6][CH:7]=1.CN(C(ON1N=NC2C=CC(=CC1=2)Cl)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.[F:52][C:53]1[CH:54]=[C:55]2[C:59](=[CH:60][CH:61]=1)[N:58]([NH2:62])[CH:57]=[C:56]2[CH3:63]>CN(C=O)C.O.CCOC(C)=O>[F:52][C:53]1[C... | 1 |
C1(=CC=CC=C1)C1OC2=CC(=CC=C2C(C1)O)O>ClCCl.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>C1(=CC=CC=C1)C1OC2=CC(=CC=C2CC1)O | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[N:22][O:23][CH2:24][CH3:25])[CH:9]2[CH2:14][CH2:13][N:12]([C:15]3([CH3:21])[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]3)[CH2:11][CH2:10]2)=[CH:4][CH:3]=1.[OH:26][C:27]1[C:28]([C:37](O)=[O:38])=[N:29][C:30]2[C:35]([N:36]=1)=[CH:34][CH:33]=[CH:32][CH:31]=2.CCN(CC)CC.CN(C(ON1N=NC2C=CC=NC... | 2 |
ClS(=O)(=O)O.ClC=1C(=NC(=C(C1OC1=CC=C(C=C1)OC)Cl)F)F>>ClC=1C(=NC(=C(C1OC1=CC(=C(C=C1)OC)S(=O)(=O)O)Cl)F)F | 5 |
ClC=1C=C(C=CC1OC(F)(F)F)O.BrC1=CC=C(C(=C1C(=O)O)F)C(F)(F)F>[Cu]I.C1(=CC=CC=C1)C.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C=C(OC2=CC=C(C(=C2C(=O)O)F)C(F)(F)F)C=CC1OC(F)(F)F | 3 |
C1(CC1)C(=O)N.ClC1=CC(=C(N=N1)C(=O)NC([2H])([2H])[2H])NC1=C(C(=CC(=C1)COC)C1=NN(N=C1)C)OC>C(Cl)(Cl)(Cl)[H].O1CCOCC1.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... | 3 |
O=CC(O)CO.FC(C(=O)O)(F)F.CC(C)OC1=C(C#N)C=C(C=C1)C1=NC(=NO1)C1=C2CCNCC2=CC=C1>>OC(CN1CC2=CC=CC(=C2CC1)C1=NOC(=N1)C=1C=CC(=C(C#N)C1)OC(C)C)CO | 5 |
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