smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[C-]#N.[Na+].FC=1C=C(N)C=CC1OC1=C2C(=NC=C1)C=C(S2)I>>NC1=CC(=C(OC2=C3C(=NC=C2)C=C(S3)C#N)C=C1)F | 5 |
ClC(OCC)=O.C([N:10]1[C:18]2[C:13](=[C:14]([O:23][CH3:24])[C:15]([C:20]([OH:22])=O)=[CH:16][C:17]=2[Cl:19])[CH2:12][CH2:11]1)(=O)C.N[CH:26]1[CH2:31][CH:30]2[CH2:32][CH2:33][N:27]1[CH2:28][CH2:29]2.C([O-])([O-])=O.[K+].[K+].C1(N)C(F)=C(F)C(F)=C([NH2:49])C=1F.Cl.Cl>C(Cl)(Cl)Cl.CCN(CC)CC.C(Cl)(Cl)Cl.O.Cl.CO>[N:27]12[CH2:33... | 1 |
P([O-])([O-])([O-])=O.[Mg+2].[Cl-].[Cl-].[CH:9]1[CH:14]=[N+:13]([C@@H:15]2[O:19][C@H:18]([CH2:20][O:21][P:22]([O:25][P:26]([O:29][CH2:30][C@H:31]3[O:35][C@@H:34]([N:36]4[C:40]5[N:41]=[CH:42][N:43]=[C:44]([NH2:45])[C:39]=5[N:38]=[CH:37]4)[C@H:33]([O:46][P:47]([OH:50])([OH:49])=[O:48])[C@@H:32]3[OH:51])([OH:28])=[O:27])(... | 1 |
BrC=1C=C(C=NC1Cl)S(=O)(=O)Cl.COC1=CC(=CN=C1N)Cl>>BrC=1C=C(C=NC1Cl)S(=O)(=O)NC1=NC=C(C=C1OC)Cl | 5 |
O[C@H]1N([C@H](CC1)CC=1C=NC(=CC1)C(F)(F)F)C(=O)OC(C)(C)C.O[C@@H]1N([C@H](CC1)CC=1C=NC(=CC1)C(F)(F)F)C(=O)OC(C)(C)C.[N+](=[N-])=C(C(C)=O)P(OC)(OC)=O>CO[H].C([O-])([O-])=O.[K+].[K+]>FC(C1=CC=C(C=N1)C[C@@H](CCC#C)NC(OC(C)(C)C)=O)(F)F | 3 |
C1(CC1)N.N1N=CC(=C1)C(=O)Cl>ClCCl.CCN(CC)CC>C1(CC1)NC(=O)C=1C=NNC1 | 3 |
COC1=NC=CC=C1CN1CCC(CC1)C=C(Br)Br>C1CCCO1.C(CCC)[Li]>COC1=NC=CC=C1CN1CCC(CC1)C#C | 3 |
[CH3:1][O:2][C:3]1[C:14]([N+:15]([O-])=O)=[CH:13][C:6]2[N:7]([CH3:12])[C:8](=[O:11])[CH2:9][O:10][C:5]=2[CH:4]=1.[OH-].[Na+]>CCOC(C)=O>[NH2:15][C:14]1[C:3]([O:2][CH3:1])=[CH:4][C:5]2[O:10][CH2:9][C:8](=[O:11])[N:7]([CH3:12])[C:6]=2[CH:13]=1 | 2 |
[H][H].[Cl:3][C:4]1[CH:32]=[CH:31][C:7]([C:8]([C:10]2[C:11]([CH3:30])=[C:12]([CH:16]=[CH:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][C:27]([OH:29])=[O:28])[CH:13]=[CH:14][CH:15]=2)=[O:9])=[CH:6][CH:5]=1>CO.[Ni]>[Cl:3][C:4]1[CH:5]=[CH:6][C:7]([C:8]([C:10]2[C:11]([CH3:30])=[C:12]([CH2:16][... | 1 |
FC=1C=C2C=CNC2=CC1F>>FC=1C=C2C(=CNC2=CC1F)CC=O | 5 |
C(O[C:5](=[O:7])C)(=O)C.[NH2:8][C:9]1[N:10]([CH2:18][CH:19]2[CH2:21][CH2:20]2)[N:11]=[C:12]([C:14]([CH3:17])([CH3:16])[CH3:15])[CH:13]=1.[OH-].[Na+]>C(O)=O>[C:14]([C:12]1[CH:13]=[C:9]([NH:8][CH:5]=[O:7])[N:10]([CH2:18][CH:19]2[CH2:20][CH2:21]2)[N:11]=1)([CH3:17])([CH3:15])[CH3:16] | 2 |
C(C1=CC=CC=C1)OC(=O)NCC(=O)O.[Si](C)(C)(C(C)(C)C)OCCN(C(CNCCO[Si](C(C)(C)C)(C)C)=O)CCC(=O)OCC1=CC=CC=C1>>[Si](C)(C)(C(C)(C)C)OCCN(C(CNC(OCC1=CC=CC=C1)=O)=O)CC(N(CCC(=O)OCC1=CC=CC=C1)CCO[Si](C)(C)C(C)(C)C)=O | 5 |
CC1=CC=C2C(=N1)N=C(O2)N2CCN1CCC2CC1>>CC1=C(C=C2C(=N1)N=C(O2)N2CCN1CCC2CC1)[N+](=O)[O-] | 5 |
[O-]C1=CC=CC=C1.[K+].[N+](=O)([O-])C=1C(=C(C)C=C(C1)[N+](=O)[O-])Br>N(C)(C)C=O>[N+](=O)([O-])C=1C(=C(C)C=C(C1)[N+](=O)[O-])OC1=CC=CC=C1 | 3 |
[F:1][C:2]1[CH:32]=[CH:31][C:5]([CH2:6][NH:7][C:8]([C:10]2[N:11]=[C:12]3[CH:21]([CH2:22][OH:23])[N:20]([C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])[CH2:19][CH2:18][N:13]3[C:14](=[O:17])[C:15]=2[OH:16])=[O:9])=[CH:4][CH:3]=1.C(N(CC)CC)C.[CH3:40][S:41](Cl)(=[O:43])=[O:42]>C(Cl)(Cl)Cl>[F:1][C:2]1[CH:3]=[CH:4][... | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC1=C(C(=C(C#N)C=C1C(C)CC)F)C(C)C>C1CCCO1.CCN(CC)CC>N(=C=O)C1=C(C=C(C#N)C=C1C(C)C)C(C)C | 3 |
[C]=O.ClC1=NC=CC(=C1)C1(CCC1)O>CO[H].CCN(CC)CC.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]>OC1(CCC1)C1=CC(=NC=C1)C(=O)OC | 3 |
[CH3:1][O:2][CH2:3][C@H:4]1[CH2:9][CH2:8][C@H:7]([O:10][C:11]2[CH:18]=[CH:17][CH:16]=[C:15]([N+:19]([O-])=O)[C:12]=2[C:13]#[N:14])[CH2:6][CH2:5]1>CCO.[Pd]>[NH2:19][C:15]1[CH:16]=[CH:17][CH:18]=[C:11]([O:10][C@H:7]2[CH2:8][CH2:9][C@H:4]([CH2:3][O:2][CH3:1])[CH2:5][CH2:6]2)[C:12]=1[C:13]#[N:14] | 2 |
ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)C(=O)NCC=2C=NC=3NCCCC3C2)C(=O)OC)C(=CC=C1)Cl>[OH-].[Li+].CC(=O)N(C)C.CO.O>ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)C(=O)NCC=2C=NC=3NCCCC3C2)C(=O)O)C(=CC=C1)Cl | 3 |
C(C#C)(=O)OC.C(C)=NO>C(Cl)(Cl)(Cl)[H].c1ccncc1.CCN(CC)CC.ClN1C(CCC1=O)=O>COC(=O)C1=CC(=NO1)C | 3 |
C(C)OC(=O)C=1SC=C(N1)C1=CC=C(C=C1)Cl>CCO[H].[OH-].[Na+]>Cl.ClC1=CC=C(C=C1)C=1N=C(SC1)C(=O)O | 3 |
FC=1C=C(OC=2C=CC(=C3C(C(CC23)(F)F)=O)S(=NC#N)(=O)C)C=C(C1)F>CO[H].[Na+].[BH4-]>FC=1C=C(OC=2C=CC(=C3C(C(CC23)(F)F)O)S(=NC#N)(=O)C)C=C(C1)F | 3 |
ClC(=O)OC1=CC=CC=C1.ClC1=CC=C(S1)C1=NC(=C(C(=N1)NC1=CC=C(C=C1)CC(=N)NO)CC)C>ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>ClC1=CC=C(S1)C1=NC(=C(C(=N1)NC1=CC=C(C=C1)C/C(/NO)=N\C(OC1=CC=CC=C1)=O)CC)C | 3 |
BrC1=CC=C(COC2=CC=C(C=C2)[C@H]2N(C([C@@H]2CCC(=O)OC)=O)C2=CC=C(C=C2)F)C=C1>C1CCCO1.C(C)(C)(C)O.[OH-].[K+]>BrC1=CC=C(COC2=CC=C(C=C2)[C@H]2N(C([C@@H]2CCC(=O)O)=O)C2=CC=C(C=C2)F)C=C1 | 3 |
C(=O)C1CN(CCC1)C=1N=C2N(C(C1CCC(=O)OC)=O)C=CC(=C2)CCC=2SC=C(N2)C(C)C>>C(=O)C1CN(CCC1)C=1N=C2N(C(C1CCC(=O)O)=O)C=CC(=C2)CCC=2SC=C(N2)C(C)C | 5 |
C([N:8]1[CH2:12][CH2:11][C:10]([C:17]2[CH:22]=[C:21]([Cl:23])[C:20]([F:24])=[C:19]([Cl:25])[CH:18]=2)([C:13]([F:16])([F:15])[F:14])[CH2:9]1)C1C=CC=CC=1.ClC(OC(Cl)C)=O.CO.COC(C)(C)C>ClCCCl.O>[Cl:25][C:19]1[CH:18]=[C:17]([C:10]2([C:13]([F:16])([F:15])[F:14])[CH2:11][CH2:12][NH:8][CH2:9]2)[CH:22]=[C:21]([Cl:23])[C:20]=1[F... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8](=[O:15])[CH2:9][C:10]([O:12][CH2:13][CH3:14])=[O:11].[H-].[Na+].[F:18][C:19]([F:29])([F:28])[C:20]1[CH:27]=[CH:26][C:23]([CH2:24]Br)=[CH:22][CH:21]=1.O>COCCOC>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8](=[O:15])[CH:9]([CH2:24][C:23]1[CH:22]=[CH:21][C:20]([C:19]([F... | 1 |
C(C)OCCl.ClC=1C=C(C(=O)NC(C)C2=NC=NN2C2=NC=CC=N2)C=C(C1)C(F)(F)F>C1(=CC=CC=C1)C.C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[K+]>ClC=1C=C(C(=O)N(C(C)C2=NC=NN2C2=NC=CC=N2)COCC)C=C(C1)C(F)(F)F | 3 |
NC1=CC=C(C(=O)OCC)C=C1.N1=CC=CC2=CC=CC(=C12)S(=O)(=O)Cl>c1ccncc1>N1=CC=CC2=CC=CC(=C12)S(=O)(=O)NC1=CC=C(C(=O)OCC)C=C1 | 3 |
FC1=NC=CC(=C1)C(F)(F)F.Cl.NC1=NN(C2=C1C(NC=C2)=O)C2(CCNCC2)CC#N>>NC1=NN(C2=C1C(NC=C2)=O)C2(CCN(CC2)C2=NC=CC(=C2)C(F)(F)F)CC#N | 5 |
C(C(C)C)(=S)N.ClC1=NC=CC(=N1)CC(=O)C=1C=CC(=C(C1)NS(=O)(=O)C1=C(C=CC=C1F)F)F>>ClC1=NC=CC(=N1)C1=C(N=C(S1)C(C)C)C=1C=CC(=C(C1)NS(=O)(=O)C1=C(C=CC=C1F)F)F | 5 |
ClC=1SC(=CN1)CN1C=2C(=CC=C1C)N(C(N2)=O)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>ClC=1SC(=CN1)CN1C=2C(=CC=C1C)NC(N2)=O | 3 |
O(C1=CC=CC=C1)CC(=O)Cl.COC(C1=C(C=CC(=C1)Br)N)=O>>BrC=1C=CC(=C(C(=O)OC)C1)NC(COC1=CC=CC=C1)=O | 5 |
C(C)OCCBr.OC1=CC=C(C=C1)N1CCC(CC1)C1=CC=C(C=C1)[C@H](C)NC(C)=O>CC#N.C([O-])([O-])=O.[K+].[K+]>O1CCC(CC1)OC1=CC=C(C=C1)N1CCC(CC1)C1=CC=C(C=C1)[C@H](C)NC(C)=O | 3 |
[CH2:1]([O:5][C:6]([C:8]1[N:9]=[CH:10][C:11]2[C:16]([C:17]=1[OH:18])=[CH:15][CH:14]=[C:13]([O:19][C:20]1[CH:25]=[CH:24][C:23]([O:26][CH3:27])=[CH:22][CH:21]=1)[CH:12]=2)=[O:7])CCC.C[O-].[Na+].CO.Cl>CN(C=O)C.O>[CH3:1][O:5][C:6]([C:8]1[N:9]=[CH:10][C:11]2[C:16]([C:17]=1[OH:18])=[CH:15][CH:14]=[C:13]([O:19][C:20]1[CH:25]=... | 1 |
[Cl-].[NH4+].[CH3:3][C:4]1[CH:5]=[C:6]([N+:14]([O-])=O)[C:7]([S:10]([NH2:13])(=[O:12])=[O:11])=[N:8][CH:9]=1>>[NH2:14][C:6]1[C:7]([S:10]([NH2:13])(=[O:12])=[O:11])=[N:8][CH:9]=[C:4]([CH3:3])[CH:5]=1 | 1 |
FC(COS(=O)(=O)C(F)(F)F)(F)F.CC1=NC(=CC=C1O)C>>CC1=NC(=CC=C1OCC(F)(F)F)C | 5 |
N1C2C(=CC=CC=2)C=[CH:2]1.C[C@]12C3C=C(OC(NC)=O)C=CC=3N(C)[C@H]1N(C)CC2.[CH2:30]([O:37][C:38]1[CH:39]=[C:40]2[C:44](=[CH:45][C:46]=1[CH:47]([CH3:49])[CH3:48])[NH:43][CH:42]=[CH:41]2)[C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1.C([Mg]Br)C.CI>C1COCC1>[CH2:30]([O:37][C:38]1[CH:39]=[C:40]2[C:44](=[CH:45][C:46]=1[CH:47]([C... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:20]=[CH:21][C:22]=1C(N1CCC[C@@H]1CC(O)=O)=O)[C:5]([NH:7][C@H:8]([C:10]1[NH:14][C:13]2[CH:15]=[CH:16][C:17]([Cl:19])=[CH:18][C:12]=2[N:11]=1)[CH3:9])=[O:6].[CH3:34][N:35]([C:37]([O:41]N1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.C([N:59]([CH:62]([CH3:64])[CH3:63])[CH2:60][CH3:61])(C)C.CN.ClC... | 1 |
[CH3:1][O:2][C:3]1[CH:10]=[C:9]([N+:11]([O-:13])=[O:12])[CH:8]=[CH:7][C:4]=1[CH2:5]Br.[CH:14]1([NH2:17])[CH2:16][CH2:15]1>>[CH:14]1([NH:17][CH2:5][C:4]2[CH:7]=[CH:8][C:9]([N+:11]([O-:13])=[O:12])=[CH:10][C:3]=2[O:2][CH3:1])[CH2:16][CH2:15]1 | 2 |
[CH3:1][S:2]([N:5]1[CH2:10][CH2:9][N:8]([CH2:11][C@@H:12]2[CH2:15][C@H:14]([OH:16])[CH2:13]2)[CH2:7][CH2:6]1)(=[O:4])=[O:3].C(N(CC)CC)C.[CH3:24][S:25](Cl)(=[O:27])=[O:26].O>C(Cl)Cl>[CH3:24][S:25]([O:16][CH:14]1[CH2:15][CH:12]([CH2:11][N:8]2[CH2:7][CH2:6][N:5]([S:2]([CH3:1])(=[O:3])=[O:4])[CH2:10][CH2:9]2)[CH2:13]1)(=[O... | 1 |
FC1=C(C(=C(N)C=C1)C)C(F)(F)F>CC#N.O.[Cu](Br)Br.N(=O)OC(C)(C)C>BrC1=C(C(=C(C=C1)F)C(F)(F)F)C | 3 |
[CH3:1][O:2][CH:3](P(=O)(OCC)OCC)[C:4]1[CH:9]=[CH:8][C:7]([O:10][CH3:11])=[CH:6][CH:5]=1.CC(C)([O-])C.[K+].[N+:26]([C:29]1[CH:30]=[C:31]2[C:35](=[CH:36][CH:37]=1)[NH:34][C:33](=[O:38])[C:32]2=O)([O-:28])=[O:27].S([O-])(O)(=O)=O.[K+]>CN(C=O)C>[CH3:1][O:2][C:3](=[C:32]1[C:31]2[C:35](=[CH:36][CH:37]=[C:29]([N+:26]([O-:28]... | 1 |
C(OC(=O)[CH:7]([CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[Cl:31])[C:8](=[O:23])[C:9]1[C:10]([O:15][C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][CH:17]=2)=[N:11][CH:12]=[CH:13][CH:14]=1)(C)(C)C>FC(F)(F)C(O)=O>[Cl:31][C:26]1[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=1[CH2:24][CH2:7][C:8]([C:9]1[C:10]([O:15][C:16]2[CH... | 1 |
CC1=CC=CC(=N1)CO>>Cl.ClCC1=NC(=CC=C1)C | 5 |
NC1=NC=CC(=C1I)OC1=C(C=C(C=C1)NC(=O)C=1C(N(C(N(C1)C1CCOCC1)=O)C1=CC=C(C=C1)F)=O)F.CC(C)(C#C)N1CCOCC1>[Cu]I.N(C)(C)C=O.CCN(CC)CC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>NC1=NC=CC(=C1C#CC(C)(N1CCOCC1)C)OC1=C(C=C(C=C1)NC(=O)C=1C... | 3 |
[C:1]1([C:7]2[CH:12]=[CH:11][C:10]([OH:13])=[CH:9][C:8]=2[CH3:14])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:15]([O:19][C:20]([N:22]1[CH2:27][CH2:26][CH:25]([C:28]2[CH:33]=[CH:32][C:31]([CH2:34]O)=[CH:30][CH:29]=2)[CH2:24][CH2:23]1)=[O:21])([CH3:18])([CH3:17])[CH3:16].C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>C1COCC1>[C:15]([O... | 1 |
CC1=NNC(=C1NC(=O)C=1SC=CC1)C1=CC=CC=C1.C(C1=CC=CC=C1)N1N=C(C(=C1C1=CC=CC=C1)NC(=O)C1CCCCC1)C>>C(C1=CC=CC=C1)N1N=C(C=2N=C(C=3C=CC=CC3C21)C2CCCCC2)C | 5 |
[Si](C)(C)(C(C)(C)C)OCC1=C(C=CC=C1)S(=O)(=O)C=1C=NC=NC1>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>N1=CN=CC(=C1)S(=O)(=O)C1=C(C=CC=C1)CO | 3 |
ClC1=CC=C(C=C1)S(=O)(=O)N(C(CO)CO)CC1=CC=C(C(=O)OC)C=C1>O.C1CCCO1.CO[H].O[Li].O>ClC1=CC=C(C=C1)S(=O)(=O)N(C(CO)CO)CC1=CC=C(C(=O)O)C=C1 | 3 |
C(C)(C)(C)OC(=O)N(C1CC(N(CC1)CCN1C(C=NC2=CC=C(C=C12)OC)=O)C(=O)OC)CC1=CC(=C(C=C1)C)F>CO[H].[OH-].[Na+]>C(C)(C)(C)OC(=O)N(C1CC(N(CC1)CCN1C(C=NC2=CC=C(C=C12)OC)=O)C(=O)O)CC1=CC(=C(C=C1)C)F | 3 |
[CH3:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([CH2:18][C:19](O)=[O:20])=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=3)[N:10]=2)[CH:7]=1>C1COCC1>[CH3:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([CH2:18][CH2:19][OH:20])=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=3)[N:10]=2)[CH:7]=1 | 1 |
[CH3:1][C:2]1[N:3]=[N:4][N:5]([CH2:7][C:8]2[CH:13]=[C:12]([C:14]([F:17])([F:16])[F:15])[CH:11]=[CH:10][C:9]=2/[CH:18]=[CH:19]/[C:20](O)=[O:21])[N:6]=1.[CH3:23][NH:24][C:25]([C@@H:27]1[CH2:31][CH2:30][CH2:29][NH:28]1)=[O:26]>>[CH3:23][NH:24][C:25]([C@@H:27]1[CH2:31][CH2:30][CH2:29][N:28]1[C:20](=[O:21])/[CH:19]=[CH:18]/... | 2 |
BrCCCCBr.C(C)OC(C(OCCCCI)C)=O>C1CCCO1.[H-].[Na+]>C(C)OC(C(OCCCCBr)C)=O | 3 |
[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH2:7][CH2:8][CH2:9][CH:10]2[C:13]([OH:15])=O)=[CH:5][CH:4]=1.[CH:16]([C:19]1[CH:24]=[CH:23][C:22]([NH:25][CH2:26][C:27]2[CH:28]=[N:29][C:30]([O:33][CH3:34])=[CH:31][CH:32]=2)=[CH:21][CH:20]=1)([CH3:18])[CH3:17]>>[CH:16]([C:19]1[CH:20]=[CH:21][C:22]([N:25]([CH2:26][C:27]2[CH:28]=... | 1 |
C(C=1C(O)=CC=CC1)=O.O(C1=CC=CC=C1)C1=NC=CC=C1N>>O(C1=CC=CC=C1)C1=NC=CC=C1NCC1=C(C=CC=C1)O | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[S:11](Cl)(=[O:13])=[O:12].N1C=CC=CC=1.[NH2:21][C@@H:22]1[CH2:26][CH2:25][N:24]([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[CH2:23]1>C(Cl)Cl>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[S:11]([NH:21][C@@H:22]1[CH2:26]... | 2 |
[Cl-].COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C(C)(C)(C)OC(CC[C@@H](C=O)NC(=O)OCC1=CC=CC=C1)=O>>C(C)(C)(C)OC(CC[C@@H](\C=C\OC)NC(=O)OCC1=CC=CC=C1)=O | 5 |
[C:1]1(N=C=O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH2:10][C:11]([NH2:13])=[S:12].C[N:15](C)[CH:16]=[O:17]>>[C:1]1([NH:10][C:11]([NH:13][C:16]([NH2:15])=[O:17])=[S:12])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
[CH:1]1([C:4]2[CH:5]=[C:6]3[C:11](=[C:12]([F:14])[CH:13]=2)[C:10](=[O:15])[NH:9][CH:8]=[CH:7]3)[CH2:3][CH2:2]1.Br[C:17]1[CH:24]=[CH:23][CH:22]=[C:21]([Cl:25])[C:18]=1[CH:19]=[O:20].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.C(OCC)(=O)C.[Cu]I>[Cl:25][C:21]1[CH:22]=[CH:23][CH:24]=[C:17]([N:9]2[CH:8]=[CH:7][C:6]3[C:11](=[C:12]([F... | 2 |
ClC=1C=NC2=CN=C(C=C2C1)CO>ClCCl.ClS(Cl)=O>ClC=1C=NC2=CN=C(C=C2C1)CCl | 3 |
C1(=CC=CC=C1)B(O)O.OC=1C2=C(C(=NC1C(=O)OCC)I)C(=NO2)C2=CC=C(C=C2)OC>c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>OC=1C2=C(C(=NC1C(=O)OCC)C1=CC=CC=C1)C(=NO2)C2=CC=C(C=C2)OC | 3 |
[CH3:1][O:2][C:3]1[CH:10]=[CH:9][C:6]([CH2:7]Cl)=[CH:5][CH:4]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[Cl:17][C:18]1[CH:19]=[C:20]([N:26]2[CH:30]=[N:29][C:28]([C:31]([O:33][CH2:34][CH3:35])=[O:32])=[N:27]2)[CH:21]=[C:22]([Cl:25])[C:23]=1[OH:24]>CN(C=O)C>[Cl:17][C:18]1[CH:19]=[C:20]([N:26]2[CH:30]=[N:29][C:28]([C:31]([O:33][CH2:3... | 2 |
C(C)(C)(C)OC(=O)NC=1SC2=C(N1)C(=CC=C2F)C2=C(C=C1C(=NC(=NC1=C2F)O[C@H](CN2CCCCC2)C)N2C1CN(CC2CC1)C(=O)OC(C)(C)C)Cl>CO[H].ClCCl.C(=O)(C(F)(F)F)O.N>C12CNCC(CC1)N2C2=NC(=NC1=C(C(=C(C=C21)Cl)C2=CC=C(C1=C2N=C(S1)N)F)F)O[C@H](CN1CCCCC1)C | 3 |
ClC=1N(N=C2C=CC(=CC12)N1C(=NC(=C1C)C(=O)OCC)C1=CC(=C(C=C1)C#N)F)C>O.C1CCCO1.O[Li].O>ClC=1N(N=C2C=CC(=CC12)N1C(=NC(=C1C)C(=O)O)C1=CC(=C(C=C1)C#N)F)C | 3 |
O1CCN(CC1)C1=CC=C(OCCN2CCC(CC2)N(C(OC(C)(C)C)=O)[C@H]2[C@@H](C2)C2=CC=CC=C2)C=C1>ClCCl.C(=O)(C(F)(F)F)O>O1CCN(CC1)C1=CC=C(OCCN2CCC(CC2)N[C@H]2[C@@H](C2)C2=CC=CC=C2)C=C1 | 3 |
[CH2:1]([O:8][CH2:9][C:10]1[O:14][N:13]=[C:12]([C:15]([OH:17])=O)[CH:11]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[O:18]1[CH2:22][CH2:21][C@H:20]([CH2:23][NH2:24])[CH2:19]1.ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C.Cl>C(Cl)(Cl)Cl>[O:18]1[CH2:22][CH2:21][C@H:20]([CH2:23][NH:24][C:15]([C:12]2[CH:11]=[C:10]([CH2:9][O:8][C... | 2 |
Cl.Cl.[S:3]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=2[N:5]=[C:4]1[NH:12][C:13]([C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[C:24]=1[CH2:23][NH:22][CH2:21][CH2:20]2)=[O:14].Cl[C:26]1[S:27][CH:28]=[C:29]([C:31]([O:33][CH3:34])=[O:32])[N:30]=1.C([O-])([O-])=O.[Cs+].[Cs+].Cl>CC(N(C)C)=O>[S:3]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:... | 1 |
[C:1]([C:3]1[C:4]([NH2:10])=[N:5][C:6]([NH2:9])=[CH:7][CH:8]=1)#[CH:2].[F:11][C:12]1[CH:28]=[CH:27][C:15]([CH2:16][C:17]2[O:21][C:20]([CH2:22][C:23](Cl)=[N:24][OH:25])=[CH:19][CH:18]=2)=[CH:14][CH:13]=1.C(N(CC)CC)C>O1CCCC1>[F:11][C:12]1[CH:28]=[CH:27][C:15]([CH2:16][C:17]2[O:21][C:20]([CH2:22][C:23]3[CH:2]=[C:1]([C:3]4... | 1 |
[Br:1][C:2]1[C:3]([OH:8])=[N:4][CH:5]=[CH:6][CH:7]=1.IC.[C:11](=O)([O-])[O-].[K+].[K+].O>[I-].C([N+](CCCC)(CCCC)CCCC)CCC.C1(C)C=CC=CC=1.C1CCCCC1.C(OCC)(=O)C>[Br:1][C:2]1[C:3](=[O:8])[N:4]([CH3:11])[CH:5]=[CH:6][CH:7]=1 | 2 |
C(=CC)OCC.BrC=1C(=CC2=C(C(=C(O2)C(=NO)Cl)C(NC)=O)C1)N(S(=O)(=O)C)C>>BrC=1C(=CC2=C(C(=C(O2)C2=NOC(C2C)OCC)C(=O)NC)C1)N(S(=O)(=O)C)C | 5 |
CC(C(=O)O)C.FC1(CCC(=C(C1)C(=O)OCC)N[C@@H](C)C1=CC=CC=C1)F>>FC1(CCC(C(C1)C(=O)OCC)N[C@@H](C)C1=CC=CC=C1)F | 5 |
ClC1=C(C(=O)O)C=CC(=N1)Cl>N(C)(C)C=O.C1CCCO1.ClCCl.C(C(=O)Cl)(=O)Cl.N>ClC1=NC(=CC=C1C(=O)N)Cl | 3 |
Br[C:2]1[CH:3]=[C:4]([C:8]2([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)[C:20]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[C:14]3[C:9]2=[CH:10][CH:11]=[CH:12][CH:13]=3)[CH:5]=[CH:6][CH:7]=1.CC(C)([O-])C.[Na+].[NH2:33][C:34]1[CH:39]=[CH:38][CH:37]=[C:36]([CH3:40])[CH:35]=1.C(P(C(C)(C)C)C(C)(C)C)(C)(C)C>C1C=CC(/C=C/C(/C=C/... | 1 |
BrC=1C=C(C=C(C(=O)OC)C1)C=O>>BrC=1C=C(C(=O)OC)C=C(C1)CN(C)C | 5 |
[CH2:1]([N:8]1[C:13](=[O:14])[CH:12]2[CH2:15][CH2:16][CH2:17][C:10](=[CH:11]2)C1=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[F:19][C:20]1[CH:26]=[C:25]([Cl:27])[CH:24]=[CH:23][C:21]=1[NH2:22].C[C:29](C)=[O:30]>>[CH2:1]([NH:8][C:13](=[O:14])[C:12]1[CH2:11][CH2:10][CH2:17][CH2:16][C:15]=1[C:29]([NH:22][C:21]1[CH:23]=[CH:... | 1 |
O([K])C#N.NC1=CC=C(C=C1)N1C([C@H](OCC1)[C@H](C(=O)NC1=CC=C(C=C1)C#N)O)=O>>C(N)(=O)NC1=CC=C(C=C1)N1C([C@H](OCC1)[C@H](C(=O)NC1=CC=C(C=C1)C#N)O)=O | 5 |
ClC=1N=C(C2=C(N1)CN(CC2)C(=O)OC(C)(C)C)Cl.Cl.Cl.N1C(CNCC1)CC#N>C(C)(C)N(C(C)C)CC.CN(C(C)=O)C>ClC=1N=C(C2=C(N1)CN(CC2)C(=O)OC(C)(C)C)N2CC(NCC2)CC#N | 3 |
C1CC12CCC(CC2)CO>O.ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)OCC1CCC2(CC2)CC1 | 3 |
[C:1]([NH:9][C:10]1[CH:11]=[C:12]([NH:16][C:17]([C:19]2[CH:27]=[C:26]3[C:22]([CH2:23][C:24](=[O:28])[NH:25]3)=[CH:21][CH:20]=2)=[O:18])[CH:13]=[CH:14][CH:15]=1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH:29]1[CH:33]=[CH:32][CH:31]=[C:30]1[CH:34]=O>C(O)C.N1CCCCC1>[C:1]([NH:9][C:10]1[CH:11]=[C:12]([NH:16][C:17](... | 1 |
BrC=1C=C(C(=C(C1)F)OC)C.BrC=1C=C(C=CC1)C(=NS(=O)C(C)(C)C)C=1C(=NC=CC1)C#N>C1CCCO1.C(CCC)[Li]>BrC=1C=C(C=CC1)C1(N=C(C2=NC=CC=C21)N)C2=CC(=C(C(=C2)C)OC)F | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][N:10]=1)[C:5]([OH:7])=[O:6].S(Cl)(Cl)=O.[CH3:15]N(C=O)C>C(Cl)(Cl)Cl>[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][N:10]=1)[C:5]([O:7][CH3:15])=[O:6] | 2 |
N1CCC1.NC=1C(=NC(=CC1)C)C(=O)O>>NC=1C(=NC(=CC1)C)C(=O)N1CCC1 | 5 |
NC1=CC(=NC=C1)Cl>C1(=CC=CC=C1)C.[H-].[Na+].CN(C)CCO>CN(CCOC1=NC=CC(=C1)N)C | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH2:9][C:10]([OH:12])=[O:11])=[CH:5][CH:4]=1.S(=O)(=O)(O)O.[CH3:18]O>>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([CH2:9][C:10]([O:12][CH3:18])=[O:11])=[CH:7][CH:8]=1 | 1 |
C1([N:4]2[C:13]3[C:8](=[CH:9][C:10](F)=[C:11](Cl)[CH:12]=3)[C:7](=[O:16])[C:6]([C:17]([OH:19])=[O:18])=[CH:5]2)CC1.N1CCCCC1.CC(C)=O.N12CCCC1=NCCC2>C(N(CC)CC)C.N1C=CC=CC=1.CS(C)=O.C(#N)C.CN(C)C=O>[O:16]=[C:7]1[C:8]2[C:13](=[CH:12][CH:11]=[CH:10][CH:9]=2)[NH:4][CH:5]=[C:6]1[C:17]([OH:19])=[O:18] | 1 |
O=C1NC=NC2=CC=C(C=C12)C1=CC=C(O1)C=O>>ClC1=NC=NC2=CC=C(C=C12)C1=CC=C(O1)C=O | 5 |
OC1=CC=C(C=C1)N1C=NC=C1>O.ClCCl.II>N1(C=NC=C1)C1=CC(=C(C=C1)O)I | 3 |
BrC=1C(=C(C=NC1)C=O)C>CO[H].Cl.O1CCOCC1.C(C)(C)N.C(#N)[BH3-].[Na+]>BrC=1C(=C(C=NC1)CNC(C)C)C | 3 |
N1CCC1.FC=1C=C(C=O)C=CC1C=1SC2=NC(=CC=C2N1)C1(CC1)C1=CC=CC=C1>>N1(CCC1)CC1=CC(=C(C=C1)C=1SC2=NC(=CC=C2N1)C1(CC1)C1=CC=CC=C1)F | 5 |
OC=1C2=C(N=C(N1)NC(OC)=O)C(=NN2)I.BrC=1C=C(C(=NC1)CBr)OC>N(C)(C)C=O.O.ClCCl.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=C(C(=NC1)CN1N=C(C=2N=C(N=C(C21)O)NC(OC)=O)I)OC | 3 |
ClC1=CC=C(C=2B(OC(C21)C[N+](=O)[O-])O)OCC>CCO[H].[HH].N>Cl.NCC1C2=C(B(O1)O)C(=CC=C2Cl)OCC | 3 |
Cl[C:2]1[CH:3]=[C:4]([NH:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]([N:19]3[CH2:24][CH2:23][O:22][CH2:21][CH2:20]3)=[O:18])=[CH:13][N:12]=2)[C:5](=[O:9])[N:6]([CH3:8])[N:7]=1.[C:25]([O:28][CH2:29][C:30]1[C:31]([N:39]2[CH2:50][CH2:49][N:48]3[C:41](=[CH:42][C:43]4[CH2:44][C:45]([CH3:52])([CH3:51])[CH2:46][C:47]=43)[C:40]2=[O... | 1 |
[Cl:1][C:2]1[S:6][C:5]([C:7]2[N:8]=[C:9](O)[C:10]3[CH2:15][S:14][CH2:13][C:11]=3[N:12]=2)=[CH:4][CH:3]=1.P(Cl)(Cl)([Cl:19])=O.O>ClCCl>[Cl:19][C:9]1[C:10]2[CH2:15][S:14][CH2:13][C:11]=2[N:12]=[C:7]([C:5]2[S:6][C:2]([Cl:1])=[CH:3][CH:4]=2)[N:8]=1 | 2 |
C(C)(C)(C)OC(NC1=CC(=C(C=C1)NC(CC1=CC=C(C=C1)F)=O)[N+](=O)[O-])=O>ClCCl>NC1=CC(=C(C=C1)NC(CC1=CC=C(C=C1)F)=O)[N+](=O)[O-] | 3 |
BrCC(=O)OCC.C(C1=CC=CC=C1)OC1CC(NC(C1)(C)C)(C)C>CCO[H]>C(C1=CC=CC=C1)OC1CC(N(C(C1)(C)C)CC(=O)OCC)(C)C | 3 |
[CH2:1]([N:8]1[C:13](=[O:14])[C:12]2[CH:15]=[C:16]([CH2:18][CH3:19])[S:17][C:11]=2[NH:10][C:9]1=[O:20])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[CH2:22][C:23]1[CH:28]=[CH:27][C:26]([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=2[C:35]2[N:39]=[C:38](C(Cl)(Cl)Cl)[O:37][N:36]=2)=[CH:25][CH:24]=1.CN(C)C=[O:47].[H-].[Na+]>C... | 1 |
C(#N)C1=CC=C(C=C1)C(C(=O)OC)C(C)=O.N(N)C1=CC=C(C=N1)S(=O)(C(C)C)=N>C(C)(=O)O>OC1=C(C(=NN1C1=NC=C(C=C1)S(=O)(=N)C(C)C)C)C1=CC=C(C#N)C=C1 | 3 |
ClC1=NC=CC(=N1)Cl.NC1COCC1>CCO[H]>ClC1=NC=CC(=N1)NC1COCC1 | 3 |
[Br:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[CH:4]=[C:5]([C:11]([O:13][CH3:14])=[O:12])[NH:6]2.O=P(Cl)(Cl)Cl.CN(C)[CH:22]=[O:23]>ClCCl.C(OCC)(=O)C.C([O-])(=O)C.[Na+].O>[Br:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[C:4]([CH:22]=[O:23])=[C:5]([C:11]([O:13][CH3:14])=[O:12])[NH:6]2 | 1 |
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