smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[NH2:1][CH2:2][C:3]1[CH:11]=[CH:10][C:6]([C:7]([OH:9])=[O:8])=[CH:5][CH:4]=1.S(Cl)(Cl)=O.[CH3:16]O>>[CH3:16][O:8][C:7](=[O:9])[C:6]1[CH:5]=[CH:4][C:3]([CH2:2][NH2:1])=[CH:11][CH:10]=1 | 1 |
CN1C=CC2=CC(=CC=C12)C=C>>C1(CC1)C=1C=C2C=CN(C2=CC1)C | 5 |
O.SC1=C2NC=NC2=NC=N1.ClCC1=NC2=CC3=C(C=C2C(N1C1=C(C=CC=C1)Cl)=O)C=CC=C3>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=C(C=CC=C1)N1C(=NC2=CC3=C(C=C2C1=O)C=CC=C3)CSC3=C1N=CNC1=NC=N3 | 3 |
CC1=CC=C(C=C1)S(=O)(=O)OC1CCOCC1.ClC=1C=C(C#N)C(=CN1)O>>ClC=1C=C(C#N)C(=CN1)OC1CCOCC1 | 5 |
BrC1=CC=C(C(=C1C(=O)OC)Cl)OCC>O.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.C(=O)([O-])[O-].[Cs+].[Cs+].NC(=O)N>ClC1=C2C(=NC(=NC2=CC=C1OCC)O)O | 3 |
CS(=O)(=O)Cl.CNCC=1N(C=CN1)C=1C=C2CCN(C2=CC1)C(=O)OC(C)(C)C>>CN(S(=O)(=O)C)CC=1N(C=CN1)C=1C=C2CCN(C2=CC1)C(=O)OC(C)(C)C | 5 |
[N:1]1([CH2:6][C@@H:7]([O:14][C:15]2[CH:24]=[CH:23][C:22]3[C:21](=[O:25])[CH2:20][CH2:19][CH2:18][C:17]=3[C:16]=2[CH2:26][S:27][C:28]2[CH:29]=[C:30]([CH:34]=[CH:35][CH:36]=2)[C:31]([OH:33])=O)C2C=CC=CC=2)[CH:5]=[CH:4][N:3]=[CH:2]1.[NH2:37][CH2:38][C:39]#[CH:40]>>[N:1]1([CH2:6][C@@H:7]([O:14][C:15]2[CH:24]=[CH:23][C:22]... | 1 |
FC1=CC=CC(=N1)N.ClS(=O)(=O)C1=C(C=C(C(=N1)C)NC(OC(C)(C)C)=O)F>>FC=1C=C(C(=NC1S(NC1=NC(=CC=C1)F)(=O)=O)C)NC(OC(C)(C)C)=O | 5 |
[O:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[C:3]([CH2:10][C:11](O)=[O:12])=[N:2]1.[CH3:14][C:15]1[C:16]([CH2:20][C:21](O)=[O:22])=[N:17][O:18][N:19]=1>>[O:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[C:3]([CH2:10][CH2:11][OH:12])=[N:2]1.[CH3:14][C:15]1[C:16]([CH2:20][CH2:21][OH:22])=[N:17][O:18][N:19]=1 | 1 |
Br[C:2]1[CH:8]=[C:7]([CH2:9][CH2:10][CH3:11])[CH:6]=[CH:5][C:3]=1[NH2:4].[N+:12]([C:15]1[CH:16]=[C:17](B(O)O)[CH:18]=[CH:19][CH:20]=1)([O-:14])=[O:13]>>[N+:12]([C:15]1[CH:20]=[C:19]([C:2]2[CH:8]=[C:7]([CH2:9][CH2:10][CH3:11])[CH:6]=[CH:5][C:3]=2[NH2:4])[CH:18]=[CH:17][CH:16]=1)([O-:14])=[O:13] | 1 |
BrC1=CC=C2C(C(=CN(C2=C1)C)CN([C@@H]1CN(CCC1)C=1C=NC(=CC1)[N+](=O)[O-])CC1=CC(=NC=C1)C)=O>O.[Fe].CCO[H].[Cl-].[NH4+]>Cl.NC1=CC=C(C=N1)N1C[C@H](CCC1)N(CC1=CC(=NC=C1)C)CC1=CN(C2=CC(=CC=C2C1=O)Br)C | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([CH:8]2[CH2:10][CH2:9]2)[CH:5]=[C:4]([CH3:11])[C:3]=1[NH2:12].C(=O)(O)[O-].[Na+].[C:18](Cl)(Cl)=[S:19]>ClCCl>[Cl:1][C:2]1[CH:7]=[C:6]([CH:8]2[CH2:9][CH2:10]2)[CH:5]=[C:4]([CH3:11])[C:3]=1[N:12]=[C:18]=[S:19] | 1 |
[CH3:1][O:2][C:3](=[O:10])[CH2:4][C:5](=[CH2:9])[C:6]([OH:8])=[O:7].N#N>C(O)C.[Pd]>[CH3:1][O:2][C:3](=[O:10])[CH2:4][CH:5]([CH3:9])[C:6]([OH:8])=[O:7] | 2 |
NC=1C(=CC=2CCCCC2C1)C(=O)O>>C(C)OC=1OC(C2=C(N1)C=C1CCCCC1=C2)=O | 5 |
COC1=CC=C(CCl)C=C1.C(C(C)C)N1C(N(C(C=2C1=CNC2)=O)C)=O>>C(C(C)C)N1C(N(C(C=2C1=CN(C2)CC2=CC=C(C=C2)OC)=O)C)=O | 5 |
CN(CCCN)C.C(CCCCCCCCCCCCCCC)N=C=O>C1CCCO1>CN(CCCNC(=O)NCCCCCCCCCCCCCCCC)C | 3 |
[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([N+:10]([O-:12])=[O:11])[C:5]=1[CH2:13][C:14](=[O:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16])([O-:3])=[O:2].[BH4-].[Na+].CC(C)=O.[NH4+].[Cl-]>CO>[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([N+:10]([O-:12])=[O:11])[C:5]=1[CH2:13][CH:14]([OH:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16])([O-:... | 1 |
N1(CCC1)C(CC1=CC=C(C=C1)C=1C=C2C(=CNC2=CC1Cl)C=O)=O>CC#N.O.C(C)(C)(C)O.Cl(=O)[O-].[Na+].CC(C)=CC.O.O.P(=O)(O)(O)[O-].[Na+]>N1(CCC1)C(CC1=CC=C(C=C1)C=1C=C2C(=CNC2=CC1Cl)C(=O)O)=O | 3 |
C(=O)([O-])[O-].[Ca+2].[NH2:6][C:7]1[CH:12]=[C:11]([C:13]([F:16])([F:15])[F:14])[C:10]([C:17]2[CH:22]=[CH:21][C:20]([S:23]([CH2:26][CH:27]3[CH2:32][CH2:31][N:30]([C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])[CH2:29][CH2:28]3)(=[O:25])=[O:24])=[CH:19][CH:18]=2)=[C:9]([Cl:40])[CH:8]=1.O.[C:42](Cl)(Cl)=[S:43].C... | 2 |
C(C)(C)(C)OC(=O)C=1SC(=CC1)CCCCCCCCCCCCC(=O)OC>>C(C)(C)(C)OC(=O)C=1SC(=CC1)CCCCCCCCCCCCC(=O)O | 5 |
CC1(OCC(O1)CO)C.C(#N)C1=C(C=CC(=C1)C)C1=CC(=CC(=C1)O)C(=O)OC>>C(#N)C1=C(C=CC(=C1)C)C1=CC(=CC(=C1)OCC1OC(OC1)(C)C)C(=O)OC | 5 |
I[C:2]1[C:10]([S:11][CH3:12])=[CH:9][C:5]2[O:6][CH2:7][O:8][C:4]=2[CH:3]=1.CC1C=CC2C=CC3C=CC(C)=NC=3C=2N=1.O.CC([O-])(C)C.[Na+].[CH3:36][O:37][C:38]1[CH:65]=[CH:64][C:41]([CH2:42][N:43]2[C:51]3[CH:50]=[CH:49][N:48]=[C:47]([NH2:52])[C:46]=3[N:45]=[C:44]2[S:53]C2C(C)=CC3OCOC=3C=2)=[CH:40][CH:39]=1>CN(C=O)C.[Cu]I>[CH3:36]... | 2 |
C(N1C=CN=C1)(N1C=CN=C1)=O.[N:13]1[CH:18]=[CH:17][C:16]([S:19][CH2:20][C:21]([OH:23])=O)=[CH:15][CH:14]=1.[NH2:24][C@@H:25]1[C:32](=[O:33])[N:31]2[C@@H:26]1[S:27][CH2:28][C:29](/[CH:37]=[C:38]1/[C:39](=[O:47])[N:40]([CH2:43][CH:44]3[CH2:46][CH2:45]3)[CH2:41][CH2:42]/1)=[C:30]2[C:34]([OH:36])=[O:35]>CN(C)C=O>[CH:44]1([CH... | 1 |
[C:1]([N:8]1[CH2:12][CH2:11][CH:10]([OH:13])[CH2:9]1)([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].[F:14][C:15]1[CH:20]=[CH:19][C:18](O)=[CH:17][CH:16]=1>>[F:14][C:15]1[CH:20]=[CH:19][C:18]([O:13][CH:10]2[CH2:11][CH2:12][N:8]([C:1]([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2])[CH2:9]2)=[CH:17][CH:16]=1 | 1 |
[CH3:1]/[C:2](/[NH:7][C:8]([C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([Br:16])[N:11]=1)=O)=[CH:3]/[C:4](=[O:6])[CH3:5].C(N(C(C)C)CC)(C)C.FC(F)(F)S(O[Si](C)(C)C)(=O)=O.[Cl-].[NH4+]>ClCCCl>[Br:16][C:12]1[N:11]=[C:10]([C:8]2[CH:5]=[C:4]([OH:6])[CH:3]=[C:2]([CH3:1])[N:7]=2)[CH:15]=[CH:14][CH:13]=1 | 2 |
[NH2:1][C:2]1[C:7]2[C:8](=[O:26])[CH:9]=[C:10]([C:12]3[CH:17]=[CH:16][C:15]([NH:18][C:19](=[O:24])[C:20]([CH3:23])([CH3:22])[CH3:21])=[C:14]([F:25])[CH:13]=3)[O:11][C:6]=2[C:5]([F:27])=[CH:4][C:3]=1[F:28].[H-].[Na+].I[CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH3:37].[Cl-].[NH4+]>CN(C)C=O>[F:28][C:3]1[CH:4]=[C:5]([F:27])... | 1 |
C(C)(C)(C)OC(=O)N1CC(CC1)=O>>CN(C)\C=C/1\CN(CC1=O)C(=O)OC(C)(C)C | 5 |
FC=1C=C(COC2=CC=C(C=C2)C=C(C(=O)N)C)C=CC1>>FC=1C=C(COC2=CC=C(C=C2)CC(C(=O)N)C)C=CC1 | 5 |
ClC=1C(=NC=CC1)N1NC(CC1C(=O)OCCCCC)=O>>BrC1=NN(C(C1)C(=O)OCCCCC)C1=NC=CC=C1Cl | 5 |
C1(CCCCC1)C[C@H](N)C(=O)O>CO[H].ClS(Cl)=O>Cl.COC([C@@H](N)CC1CCCCC1)=O | 3 |
[CH3:1][O:2][C:3]1[CH:13]=[C:12]([O:14][CH3:15])[CH:11]=[CH:10][C:4]=1[CH2:5][NH:6][CH2:7][C:8]#[CH:9].I[C:17]1[CH:22]=[CH:21][C:20]([N+:23]([O-:25])=[O:24])=[CH:19][CH:18]=1>CN(C)C=O.C(N(CC)CC)C.[Cu]I.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2... | 1 |
C(C=C)(=O)Cl.NC=1C=CC(=NC1)CCN1C(C(=CC2=C1N=C(N=C2)NC)C2=C(C(=CC(=C2)OC)OC)Cl)=O>ClCCl.CCN(CC)CC>ClC1=C(C=C(C=C1OC)OC)C1=CC2=C(N=C(N=C2)NC)N(C1=O)CCC1=CC=C(C=N1)NC(C=C)=O | 3 |
COC1=CC=C(CN)C=C1.OC1=C(COC(C1)(C)C)C(=O)OC>CC#N.[N+](=O)([O-])[O-].[NH4+].[Ce+4].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]>COC1=CC=C(C=C1)CNC1=C(COC(C1)(C)C)C(=O)OC | 3 |
BrC1=C(C=C(C=C1)N(S(=O)(=O)C)C1=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(=O)NC)C=C1C1CC1)C(F)F>>C1(CC1)C=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(NC)=O)C1)N(S(=O)(=O)C)C1=CC(=C(C=C1)B(O)O)C(F)F | 5 |
[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:16]2[CH2:15][CH2:14][NH:13][CH2:12][C:11]=2[CH:10]=[CH:9]1.[CH3:17][OH:18]>O1CCCC1.[OH-].[OH-].[Pd+2]>[CH3:17][O:18][C:2]1[CH:7]=[CH:6][C:5]([C:9]2[N:8]([C:3]3[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=3[CH3:1])[C:16]3[CH2:15][CH2:14][NH:13][CH2:12][C:11]=3[CH:10]=2)=[CH:4][C... | 2 |
FC1=C(C=CC=C1)C1=NN=C(S1)C1CCN(CC1)C(=O)OC(C)(C)C>Cl.O1CCOCC1>FC1=C(C=CC=C1)C=1SC(=NN1)C1CNCCC1 | 3 |
Cl.BrC=1C=C2C=CC(=CC2=CC1)S(=O)(=O)C1=CC=C(C(=O)C2CCNCC2)C=C1.ClC=1C=CC(N(N1)C)=O>CCN(CC)CC.C(C)O.O>BrC=1C=C2C=CC(=CC2=CC1)S(=O)(=O)C1=CC=C(C(=O)C2CCN(CC2)C=2C=CC(N(N2)C)=O)C=C1 | 3 |
C(C)(C)(C)[Si](C)(C)Cl.N=1C=NCC1.OC[C@@H]1CC[C@H](CN1)C(=O)OC>N(C)(C)C=O>[Si](C)(C)(C(C)(C)C)OC[C@@H]1CC[C@H](CN1)C(=O)OC | 3 |
[CH3:1][S-:2].[Na+].[N+:4]([C:7]1[C:12]([Cl:13])=[CH:11][CH:10]=[CH:9][C:8]=1[C:14](=[O:17])[CH2:15]Br)([O-:6])=[O:5]>CO>[N+:4]([C:7]1[C:12]([Cl:13])=[CH:11][CH:10]=[CH:9][C:8]=1[C:14](=[O:17])[CH2:15][S:2][CH3:1])([O-:6])=[O:5] | 1 |
[F:1][C:2]1([F:60])[C@H:6]([O:7][C:8]([C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C:9]2[CH:14]=[CH:13][C:12]([O:15][CH3:16])=[CH:11][CH:10]=2)[C@@H:5]([CH:29]=[O:30])[O:4][C@H:3]1[N:31]1[CH:59]=[CH:58][C:35]([NH:36][C:37]([C:52]2[CH:57]=[CH:56][CH:55]=[CH:54][CH:53]=2... | 2 |
[CH2:1]([N:3]([CH2:7][CH3:8])[CH2:4][CH2:5][NH2:6])[CH3:2].S=[C:10]1[CH2:14][S:13][C:12](=[O:15])[NH:11]1.[CH3:16][O:17][C:18]1[CH:19]=[C:20]([CH:23]=[CH:24][C:25]=1[O:26][C:27]1[CH:32]=[CH:31][C:30]([C:33]([F:36])([F:35])[F:34])=[CH:29][C:28]=1[N+:37]([O-:39])=[O:38])[CH:21]=O.[Cl-].[NH4+]>C(O)C.CC(C)([O-])C.[K+]>[CH2... | 2 |
[CH2:1]([N:3]([CH2:17][CH3:18])[CH2:4][C:5]([CH3:16])([C:7]1[CH:12]=[CH:11][C:10]([N+:13]([O-])=O)=[CH:9][CH:8]=1)[CH3:6])[CH3:2]>[Pd].C(OCC)(=O)C>[CH2:17]([N:3]([CH2:1][CH3:2])[CH2:4][C:5]([C:7]1[CH:12]=[CH:11][C:10]([NH2:13])=[CH:9][CH:8]=1)([CH3:6])[CH3:16])[CH3:18] | 1 |
N1CCNCC1.COC1=C(OCC2OC2)C=CC=C1>CO[H]>COC1=C(OCC(CN2CCNCC2)O)C=CC=C1 | 3 |
Cl.ClC(=O)C1=CN(C2=CC=CC=C12)C1=CC=NC2=CC=C(C=C12)C(F)(F)F>C1CCCO1.CO[H].ClCCl.C[O-].[Na+].Cl.NC(=N)N>Cl.N(C(=N)N)C(=O)C1=CN(C2=CC=CC=C12)C1=CC=NC2=CC=C(C=C12)C(F)(F)F | 3 |
C(CC)N1C=NC=C1C[S@](=O)C1=CC=C(N)C=C1.C(CCC)OCCOC1=CC=C(C=C1)C1=CC(=C(C=C1)N(CC(C)C)CC(C)C)/C=C/C(=O)O>>C(CCC)OCCOC1=CC=C(C=C1)C1=CC(=C(C=C1)N(CC(C)C)CC(C)C)/C=C/C(=O)NC1=CC=C(C=C1)[S@@](=O)CC1=CN=CN1CCC | 5 |
C1(CC1)C1=C(N=C(S1)NC1=C(C(=O)OC)C=C(C=N1)C(F)(F)F)C1=CC=C(C=C1)C1=NC=CC=N1>O.C1CCCO1.CO[H].[OH-].[Li+]>C1(CC1)C1=C(N=C(S1)NC1=C(C(=O)O)C=C(C=N1)C(F)(F)F)C1=CC=C(C=C1)C1=NC=CC=N1 | 3 |
Cl.C(CCC)(=O)O.ClC=1C=2C(N=CN1)=CN(N2)C.N1=C(C=CC=2CCCNC12)CCCC[NH]>O.C1CCCO1.Cl.C(O)([O-])=O.[Na+]>CO[C@@H](CN(CC[C@@H](C(=O)O)NC=1C=2C(N=CN1)=CN(N2)C)CCCCC2=NC=1NCCCC1C=C2)C | 3 |
IC1=C(C=NC(=C1)OC)N>>IC1=C(C=NC(=C1)OC)NC(C)=O | 5 |
[F:1][C:2]1[CH:39]=[CH:38][C:5]([CH2:6][O:7][C:8]2[C:17]3[C:16]([CH3:19])([CH3:18])[CH2:15][CH2:14][C:13]([CH3:21])([CH3:20])[C:12]=3[CH:11]=[C:10]([C:22]([C:24]3[CH:25]=[C:26]4[C:31](=[CH:32][CH:33]=3)[CH:30]=[C:29]([C:34]([O:36]C)=[O:35])[CH:28]=[CH:27]4)=[O:23])[CH:9]=2)=[CH:4][CH:3]=1.[OH-].[Na+]>>[F:1][C:2]1[CH:39... | 1 |
ClC1=CC=C(C=C1)SC1=CC(=CN1)C(=O)OC>CO[H].Cl.[OH-].[Na+]>ClC1=CC=C(C=C1)SC1=CC(=CN1)C(=O)O | 3 |
N1C=CC=2CNCCC21.ClC1=NC2=CC=CC=C2C(=N1)NCC(C(C)C)C1=CC=CC=C1>CCO[H]>N1C=CC=2CN(CCC21)C2=NC1=CC=CC=C1C(=N2)NCC(C(C)C)C2=CC=CC=C2 | 3 |
C[O:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[C:17]([F:20])([F:19])[F:18])=[CH:7][C:6]=1[OH:21])=[O:4].[OH-].[Na+]>CO>[OH:21][C:6]1[CH:7]=[C:8]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[C:17]([F:18])([F:19])[F:20])[CH:9]=[CH:10][C:5]=1[C:3]([OH:4])=[O:2] | 2 |
O1C2C1CC(C2)C(=O)OC>>O[C@H]1[C@@H](CC(C1)C(=O)OC)O | 5 |
[N:1]1([C:7]([C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:16]=[CH:17][C:18]4[N:19]([C:21]([C:24]#[C:25][C:26]5[C:31]([C:32]([F:35])([F:34])[F:33])=[CH:30][N:29]=[C:28]6[N:36](C(OC(C)(C)C)=O)[CH:37]=[CH:38][C:27]=56)=[CH:22][N:23]=4)[N:20]=3)=[CH:11][CH:10]=2)=[O:8])[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.C(O)(C(F)(F)F)=O>C(Cl)Cl>... | 2 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.[OH2:10]>CO>[N:1]1([CH:2]([N:1]2[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[CH:3]=[CH:2]2)[CH2:3][CH2:4][C:5]([OH:10])=[O:10])[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1 | 1 |
BrC1=NC(=CC=C1)C=O.FC1=C(C=C(C=C1)B(O)O)C(F)(F)F>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+]>FC1=C(C=C(C=C1)C1=CC=CC(=N1)C=O)C(F)(F)F | 3 |
C[Si](CCOCN1N=CC(=C1)C(=O)O)(C)C>C1CCCO1.CN1CCOCC1.C(C(C)C)OC(=O)Cl>C[Si](CCOCN1N=CC(=C1)C(=O)OC(=O)C=1C=NN(C1)COCC[Si](C)(C)C)(C)C | 3 |
[NH2:1][C:2]1[N:3]=[C:4](O)[C:5]2[CH2:10][N:9]([C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH2:8][C:6]=2[N:7]=1.C1(C)C=CC=CC=1.O=P(Cl)(Cl)[Cl:26]>C(#N)C>[NH2:1][C:2]1[N:3]=[C:4]([Cl:26])[C:5]2[CH2:10][N:9]([C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH2:8][C:6]=2[N:7]=1 | 1 |
[I:1][C:2]1[CH:27]=[CH:26][CH:25]=[CH:24][C:3]=1[C:4]([NH:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]2[CH2:18][CH2:17][N:16](C(OCC)=O)[CH2:15][CH2:14]2)=[CH:9][CH:8]=1)=[O:5].[OH-].[K+]>C(O)(C)C>[I:1][C:2]1[CH:27]=[CH:26][CH:25]=[CH:24][C:3]=1[C:4]([NH:6][C:7]1[CH:8]=[CH:9][C:10]([N:13]2[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]... | 1 |
N1=CC=C(C=C1)CC(=O)OCC.C(C)OC(N(C)C)OCC>>CN(C=C(C(=O)OCC)C1=CC=NC=C1)C | 5 |
Cl.BrC1=CC=C2CCN=CC2=C1>O.[Na+].[BH4-]>BrC1=CC=C2CCNCC2=C1 | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][C:8]=2[C:10]([OH:12])=O)[CH:3]=[CH:2]1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.C(N(CC)C(C)C)(C)C.[C:44]([C:48]1[CH:65]=[CH:64][C:51]([CH2:52][NH:53][CH2:54][CH2:55][C:56]2[CH:61]=[C:60]([F:62])[CH:59]=[C:58]([F:63])[CH:57]=2)=[CH:50][CH:49]=1)([CH3:47])([CH3:46])[CH3:4... | 1 |
[O:1]1[CH:5]2[O:6][CH2:7][CH2:8][CH:4]2[CH:3]([OH:9])[CH2:2]1.C(=O)([O-])[O-].[Na+].[Na+].[C:16](OC(=O)C)(=[O:18])[CH3:17]>CN(C1C=CN=CC=1)C>[C:16]([O:9][CH:3]1[CH:4]2[CH:5]([O:6][CH2:7][CH2:8]2)[O:1][CH2:2]1)(=[O:18])[CH3:17] | 2 |
ClC(=O)OC(C)Cl.C(C1=CC=CC=C1)N1CCC(CC1)=CCC>ClCCCl>Cl.C(C=C)=C1CCNCC1 | 3 |
C(C)OC(=O)N1N(CCN(CC1)OC)C(CC1=C(C=CC(=C1)C)C)=O>N(C)(C)C=O.C[O-].[Na+]>CC1=C(C=C(C=C1)C)C1C(N2N(CCN(CC2)OC)C1=O)=O | 3 |
[N+:1]([C:4]1[CH:5]=[CH:6][CH:7]=[C:8]2[C:13]=1[N:12]=[CH:11][C:10]([OH:14])=[CH:9]2)([O-:3])=[O:2].[F:15][CH:16](F)[CH2:17]OS(C)(=O)=O.C(=O)([O-])[O-].[K+].[K+].C(=O)([O-])[O-].[Na+].[Na+]>CN(C)C=O.ClCCl>[F:15][CH2:16][CH2:17][O:14][C:10]1[CH:11]=[N:12][C:13]2[C:8]([CH:9]=1)=[CH:7][CH:6]=[CH:5][C:4]=2[N+:1]([O-:3])=[O... | 1 |
CNC1=C(C=NC=C1)N.COC(CCCCCO)OC>O.CCO[H].N.O.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>CN1C(=NC=2C=NC=CC21)CCCCCO | 3 |
[NH2:1][N:2]=[CH:3][C:4]1[CH:29]=[CH:28][C:7]([C:8]([NH:10][C@@H:11]([CH3:27])[C:12]([NH:14][CH2:15][CH2:16][CH2:17][O:18][CH2:19][C:20]([O:22]CCCC)=[O:21])=[O:13])=[O:9])=[CH:6][CH:5]=1.[ClH:30]>>[ClH:30].[NH2:1][N:2]=[CH:3][C:4]1[CH:5]=[CH:6][C:7]([C:8]([NH:10][C@@H:11]([CH3:27])[C:12]([NH:14][CH2:15][CH2:16][CH2:17]... | 1 |
C(C1=CC=CC=C1)OC(=O)NC[C@@H](CN1CCN(CC1)C(=O)OC(C)(C)C)O>ClCCl.Cl.O1CCOCC1.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>O[C@@H](CNC(OCC1=CC=CC=C1)=O)CN1CCN(CC1)C | 3 |
C(OCC[Si](C)(C)C)Cl.BrC1=CC(=NC=C1)C=1NC(=C(N1)C)C>N(C)(C)C=O.O.[H-].[Na+]>BrC1=CC(=NC=C1)C=1N(C(=C(N1)C)C)COCC[Si](C)(C)C | 3 |
[CH2:1]([N:3]1[C:7](=[NH:8])/[C:6](=[CH:9]/[C:10]2[CH:15]=[CH:14][C:13]([OH:16])=[C:12]([O:17][CH3:18])[CH:11]=2)/[NH:5][C:4]1=[O:19])[CH3:2].F[C:21]1[C:30]2[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=2)[C:24]([C:31]#[N:32])=[CH:23][CH:22]=1.C(=O)([O-])[O-].[Li+].[Li+].O>CS(C)=O>[CH2:1]([N:3]1[C:7](=[NH:8])/[C:6](=[CH:9]/[C:... | 2 |
C1(=CC=CC=C1)C=O.BrC1=CC=C(C=C1)C(O)C1=CC=CC=C1.C(C1=CC=CC=C1)C1=CC=C(C=C1)Br>C(Cl)(Cl)(Cl)[H]>C1(=CC=CC=C1)C(C1=CC=C(C=C1)CC1=CC=CC=C1)O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]([O:13][Si](CC)(CC)CC)[CH2:9][N+:10]([O-:12])=[O:11])[CH:5]=[CH:6][CH:7]=1>[Ni].CO>[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]([OH:13])[CH2:9][N+:10]([O-:12])=[O:11])[CH:5]=[CH:6][CH:7]=1 | 2 |
Cl.[Cl:2][C:3]1[N:7]2[CH:8]=[C:9]([C:16]([O:18]CC)=[CH2:17])[CH:10]=[C:11]([C:12]([F:15])([F:14])[F:13])[C:6]2=[N:5][C:4]=1[C:21]([N:23]1[CH2:27][CH2:26][CH:25]([C:28]2[CH:33]=[CH:32][CH:31]=[C:30]([F:34])[CH:29]=2)[CH2:24]1)=[O:22]>C1COCC1>[Cl:2][C:3]1[N:7]2[CH:8]=[C:9]([C:16](=[O:18])[CH3:17])[CH:10]=[C:11]([C:12]([F... | 2 |
CC1=CC=CC2=CC=CC=C12>O.[N+](=O)(O)[O-]>CC1=CC=C(C2=CC=CC=C12)[N+](=O)[O-] | 3 |
BrCC1=NOC(=C1)C.BrC1=CC2=C(C=N1)C=C(N2)C=2C=NN(C2)C>N(C)(C)C=O.[H-].[Na+]>BrC1=CC2=C(C=N1)C=C(N2CC2=NOC(=C2)C)C=2C=NN(C2)C | 3 |
OC=1C=CC2=C(C=C(O2)C2=CC=C(C(=O)O)C=C2)C1>C1CCCO1>OCC1=CC=C(C=C1)C=1OC2=C(C1)C=C(C=C2)O | 3 |
[C:1]([N:9]1[CH2:14][CH2:13][N:12]([C:15](=[O:26])[C:16]([C:18]2[CH:23]=[CH:22][C:21](Br)=[CH:20][C:19]=2[CH3:25])=[O:17])[C@H:11]([CH3:27])[CH2:10]1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH:28]1[CH:32]=[CH:31][CH:30]=[N:29]1.C(Cl)(Cl)Cl.CO>CCOC(C)=O.CCCCCC>[C:1]([N:9]1[CH2:14][CH2:13][N:12]([C:15](=[O:26])... | 2 |
C1=C(C=CC2=CC=CC=C12)C(=O)C1=C(C2=CC=C3C=CC=C4C=CC(=C1)C2=C43)OC>>C1=C(C=CC2=CC=CC=C12)C(=O)C1=C(C2=CC=C3C=CC=C4C=CC(=C1)C2=C43)O | 5 |
C=CC(CCC#C)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>C1(=CC=CC=C1)[Si](O[C@@H]1CCC2=CC(C[C@@H]12)=O)(C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([NH:10][C:11]2[C:12]3[CH2:20][CH2:19][N:18]([C:21]4[CH:28]=[CH:27][C:24]([C:25]#[N:26])=[C:23]([C:29]([F:32])([F:31])[F:30])[CH:22]=4)[CH2:17][C:13]=3[N:14]=[CH:15][N:16]=2)=[N:8][CH:9]=1)([O-])=O>CO.[Pd]>[NH2:1][C:4]1[CH:5]=[CH:6][C:7]([NH:10][C:11]2[C:12]3[CH2:20][CH2:19][N:18]([C:21]4... | 2 |
CC1(CCC=C1C1=C2CC[C@H](C2=CC=C1)OC1=CC2=C(C(CO2)CC(=O)O)C=C1)C>[HH].C(C)(=O)OCC.[Pt](=O)=O>CC1(C(CCC1)C1=C2CC[C@H](C2=CC=C1)OC1=CC2=C(C(CO2)CC(=O)O)C=C1)C | 3 |
Cl.C(C)OCCN1C(=NC2=C1C=CC=C2)N2CCN(CCC2)CCC2(CNCC2)C2=CC=CC=C2.COC1=C(C(=O)O)C=C(C=C1)C1N(NN=C1C)C>>COC1=C(C(=O)N2CC(CC2)(C2=CC=CC=C2)CCN2CCN(CCC2)C2=NC3=C(N2CCOCC)C=CC=C3)C=C(C=C1)C1N(NN=C1C)C | 5 |
N1=C(N=CC=C1)N1CCNCC1.BrCC1=CC=C(COC2=C3CN(C(C3=CC=C2)=O)C2C(NC(CC2)=O)=O)C=C1>>O=C1N(CC2=C(C=CC=C12)OCC1=CC=C(C=C1)CN1CCN(CC1)C1=NC=CC=N1)C1C(NC(CC1)=O)=O | 5 |
C(C1=CC=CC=C1)Br.CN1C(=NC=C1)C=C1C(NC2=CC=CC=C12)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)N1C(C(C2=CC=CC=C12)=CC=1N(C=CN1)C)=O | 3 |
NC=1C=CC(=NC1)C.ClC1=C(C(=O)C=2C=C(NC2)C(=O)O)C(=CC=C1)F>CC#N.O.P(Cl)(Cl)Cl>ClC1=C(C(=O)C=2C=C(NC2)C(=O)NC=2C=CC(=[N+](C2)[O-])C)C(=CC=C1)F | 3 |
BrC1=CC(=NC=C1)NC=C1C(OC(OC1=O)(C)C)=O>C1(=CC=CC=C1)OC1=CC=CC=C1>BrC1=C2C(C=CNC2=NC=C1)=O | 3 |
[CH2:1]([C:4]1[N:8]([CH2:9][C:10]2[CH:11]=[N:12][C:13]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=3[C:22]3[NH:26][N:25]=[N:24][N:23]=3)=[CH:14][CH:15]=2)[N:7]=[C:6](C(O)=O)[CH:5]=1)[CH2:2][CH3:3].CN([C:33]([O:37]N1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.CN(C=O)C.[NH2:68][C@H:69]([CH2:74][C:75]1[... | 2 |
COC[O:4][C:5]1[CH:45]=[CH:44][C:8]2[CH:9]([CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][S:33][CH2:34][CH2:35][CH2:36][C:37]([F:43])([F:42])[C:38]([F:41])([F:40])[F:39])[C:10]([C:14]3[CH:19]=[CH:18][C:17]([O:20]COC)=[CH:16][CH:15]=3)([CH3:13])[CH2:11][O:12][C:7]=2[CH:6]=1.C1(C)C=CC(S([O-])(=O)... | 1 |
Br[CH2:2][C:3]([NH:5][C:6]1[S:10][C:9]2[CH2:11][CH2:12][CH2:13][CH2:14][C:8]=2[C:7]=1[C:15]([NH:17][CH2:18][CH2:19][OH:20])=[O:16])=[O:4].C(=O)([O-])[O-].[K+].[K+].[F:27][C:28]([F:37])([F:36])[C:29]1[C:33]([CH:34]=[O:35])=[CH:32][NH:31][N:30]=1.Cl>CN(C=O)C.O>[CH:34]([C:33]1[C:29]([C:28]([F:37])([F:27])[F:36])=[N:30][N:... | 1 |
C(C1(COC2C(C3CC3)=CC(C(O)=O)=C(F)C=2)C2CC3CC(CC1C3)C2)#N.[CH:28]1([C:31]2[C:32]([O:41][CH:42]3[CH2:47][CH2:46][C:45]4([CH2:52][CH2:51][CH2:50][CH2:49][CH2:48]4)[CH2:44][CH2:43]3)=[CH:33][C:34]([F:40])=[C:35]([CH:39]=2)[C:36]([OH:38])=O)[CH2:30][CH2:29]1.CS(N)(=O)=O.[CH:58]1([S:61]([NH2:64])(=[O:63])=[O:62])[CH2:60][CH2... | 1 |
ClCC(=O)Cl.C1=CC=C(C=C1)C(CO)N>>C1(=CC=CC=C1)[C@@H]1COCC(N1)=O | 5 |
C1(CC1)C(=O)Cl.CC1=CC2=C(C(=C1)O)OC3=CC=C(C(=C3C(=O)OC2)OC)[C@H](CC(C)C)O>>C1(CC1)C(=O)OC1=CC(=CC2=C1OC1=C(C(OC2)=O)C(=C(C=C1)[C@H](CC(C)C)O)OC)C | 5 |
Cl.C1(CCCCC1)CCN.C(=O)(O)C=1C=C(C=CC1Cl)C1=NC=C(C=C1C(=O)OC)Cl>ClCCl.CCN(CC)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>ClC=1C=C(C(=NC1)C1=CC(=C(C=C1)Cl)C(=O)NCCC1CCCCC1)C(=O)OC | 3 |
CC1=NN=C(O1)CC=1C=C(C=CC1)CC(=O)OC(C)(C)C>O.Cl.[OH-].[Na+].O1CCOCC1>CC1=NN=C(O1)CC=1C=C(C=CC1)CC(=O)O | 3 |
C1(CCCC1)C(C(=O)OC)(C)C1=CC=CC=C1>>C1(CCCC1)C(C(=O)O)(C)C1=CC=CC=C1 | 5 |
C(C=C)(=O)OC.CC1=NC=CC=C1CC#N>CC(C)(C)[O-].[K+].O.C1CCCO1.C(C)(=O)OCC>ClC1=NC=CC=C1C1(CCC(C(C1)C(=O)OC)=O)C#N | 3 |
O1C(=NC=C1)C1=CC=C(C=C1)NC(C(CC1(CCC1)C1=C(C=CC=C1)C(F)(F)F)=O)=O.C[SiH](C)C.FC(F)F>>FC(C(C(=O)NC1=CC=C(C=C1)C=1OC=CN1)(CC1(CCC1)C1=C(C=CC=C1)C(F)(F)F)O)(F)F | 5 |
[Br:1][C:2]1[CH:3]=[C:4]2[N:10]=[C:9](/[CH:11]=[CH:12]/[C:13]3[N:18]=[C:17]([NH:19]C(=O)C)[CH:16]=[C:15]([CH3:23])[CH:14]=3)[NH:8][C:5]2=[N:6][CH:7]=1.N>S(=O)(=O)(O)O>[Br:1][C:2]1[CH:3]=[C:4]2[N:10]=[C:9](/[CH:11]=[CH:12]/[C:13]3[N:18]=[C:17]([NH2:19])[CH:16]=[C:15]([CH3:23])[CH:14]=3)[NH:8][C:5]2=[N:6][CH:7]=1 | 1 |
[F:1][C:2]1[C:7]([OH:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:9][NH:10][C:11]([C:13]1[CH:14]=[C:15]2[C:20](=[CH:21][CH:22]=1)[N:19]=[CH:18][CH:17]=[CH:16]2)=[O:12].C(=O)([O-])[O-].[K+].[K+].CN(C=O)C.Br[CH2:35][CH:36]=[CH:37][CH3:38]>O>[CH2:35]([O:8][C:7]1[C:2]([F:1])=[C:3]([CH2:9][NH:10][C:11]([C:13]2[CH:14]=[C:15]3[C:20](=[... | 2 |
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