smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[F:1][S:2]([C:5]([F:10])([F:9])[C:6](F)=[O:7])(=[O:4])=[O:3].[CH:11]([C:13]1[CH:19]=[CH:18][C:16]([NH2:17])=[CH:15][CH:14]=1)=[CH2:12].N1C=CC=CC=1.Cl>C(Cl)Cl>[F:9][C:5]([F:10])([S:2]([F:1])(=[O:4])=[O:3])[C:6](=[O:7])[NH:17][C:16]1[CH:18]=[CH:19][C:13]([CH:11]=[CH2:12])=[CH:14][CH:15]=1 | 1 |
N1=C(N=CC=C1)N1CCN(CC1)CC1=CC=C(C=C1)CNC(C)=O>Cl>NCC1=CC=C(C=C1)CN1CCN(CC1)C1=NC=CC=N1 | 3 |
C(C1=CC=CC=C1)OC1=C2CC(N(C2=CC=C1C=1C=NC=CC1)C)=O>>OC1=C2CC(N(C2=CC=C1C=1C=NC=CC1)C)=O | 5 |
[Si](C)(C)(C(C)(C)C)O[C@@H]1CO[C@H]2[C@@H]1OCC2CC2=CC1=NC(=CC=C1N2)C2=CC=C(C=C2)C2(CC2)CO>Cl.C(C)(=O)OCC>OCC1(CC1)C1=CC=C(C=C1)C1=CC=C2C(=N1)C=C(N2)CC2CO[C@H]1[C@@H]2OC[C@H]1O | 3 |
ClC1=C(N)C=C(C=C1)S(=O)(=O)N1CCCC2=CC=CC=C12>C1(=CC=CC=C1)C.ClC(=O)OCC>ClC1=C(C=C(C=C1)S(=O)(=O)N1CCCC2=CC=CC=C12)NC(OCC)=O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([C:8]2[CH:13]=[CH:12][N:11]=[C:10]([NH:14][C:15]3[CH:16]=[C:17]([CH:19]=[CH:20][C:21]=3[CH3:22])[NH2:18])[N:9]=2)[CH:5]=[N:6][CH:7]=1.Cl.Cl.[CH3:25][O:26][C:27]1[CH:28]=[C:29]([CH:33]=[CH:34][C:35]=1[CH2:36][N:37]1[CH2:42][CH2:41][N:40]([CH3:43])[CH2:39][CH2:38]1)[C:30](Cl)=[O:31]>>[CH3:25][O:2... | 1 |
Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([C:11]3[S:19][C:18]4[C:17]([OH:20])=[CH:16][N:15]=[CH:14][C:13]=4[CH:12]=3)=[CH:9][N:10]=2)[N:7]=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.C(=O)([O-])[O-].[K+].[K+].[CH3:69][O:70][C:71]1[CH:72]=[C:73]([CH:75]=[CH:76][C:77]=1[O:78][CH3... | 1 |
N1C[C@@H](CC1)O.BrC=1C=CC(=C(C1)C(C=C)=O)OCC1=CC=C(C=C1)Cl>[Na+].[BH4-]>BrC=1C=CC(=C(C1)C(CCN1C[C@@H](CC1)O)O)OCC1=CC=C(C=C1)Cl | 3 |
COC=1C=CC=C2C(=CC(N(C12)C)=O)C>>COC=1C=CC=C2C(=CC(N(C12)C)=O)C=O | 5 |
C(C)(C)(C)OC(=O)N1C[C@H](CC1)O.ClC1=NC(=CC2=CC=CC(=C12)F)C#N>>C(#N)C=1N=C(C2=C(C=CC=C2C1)F)O[C@@H]1CN(CC1)C(=O)OC(C)(C)C | 5 |
[F:1][C:2]1[CH:7]=[C:6]([O:8][C:9]([F:12])([F:11])[F:10])[CH:5]=[CH:4][C:3]=1[N:13]1[CH:18]=[C:17]([O:19][CH3:20])[C:16](=[O:21])[C:15]([C:22]([O:24]C)=[O:23])=[N:14]1.[OH-].[Na+].Cl>C1COCC1>[F:1][C:2]1[CH:7]=[C:6]([O:8][C:9]([F:11])([F:12])[F:10])[CH:5]=[CH:4][C:3]=1[N:13]1[CH:18]=[C:17]([O:19][CH3:20])[C:16](=[O:21])... | 1 |
C(C)(C)(C)OC(COCCOCCOCCOCCN)=O>ClCCl.CCN(CC)CC.C(=O)(Cl)Cl>C(C)(C)(C)OC(COCCOCCOCCOCCN=C=O)=O | 3 |
C(N(CC)CC)C.[CH:8]([C:10]1[CH:11]=[C:12]2[C:16](=[CH:17][CH:18]=1)[N:15]([CH2:19][CH2:20][CH3:21])[CH:14]=[C:13]2[CH2:22][C:23]1[CH:32]=[CH:31][C:26]([C:27]([O:29][CH3:30])=[O:28])=[CH:25][C:24]=1[O:33][CH3:34])=[O:9].[C:35]1(=[O:41])[O:40][C:38](=[O:39])[CH2:37][CH2:36]1.Cl>C(Cl)Cl.[Cl-].[Zn+2].[Cl-].C(OCC)(=O)C>[C:38... | 1 |
C(CC(C)C)N.O=C1N(C2=CC=CC=C2C12C1=C(OC2)C=C2OCCC2=C1)CCC=O>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>CC(CCNCCCN1C(C2(C3=CC=CC=C13)C1=C(OC2)C=C2OCCC2=C1)=O)C | 3 |
C(C1=CC=CC=C1)Br.BrC1=CC=C(O1)C1=NN=C(O1)S>CCN(CC)CC.CCO[H]>C(C1=CC=CC=C1)SC=1OC(=NN1)C=1OC(=CC1)Br | 3 |
ClC1=C(C(=CC=C1)F)NC(C(C)C)=O>S(O)(O)(=O)=O.[N+](=O)(O)[O-]>ClC1=C(C(=CC=C1[N+](=O)[O-])F)NC(C(C)C)=O | 3 |
C(C1=CC=CC=C1)Cl.SC=1NC2=C(N1)C=CC=C2>O.CCO[H].[OH-].[Na+]>C(C1=CC=CC=C1)SC1=NC2=C(N1)C=CC=C2 | 3 |
COC(=O)C1=CC=C(C=C1)B(O)O.BrC=1C=CC(=NC1)OCC1CCN(CC1)CC(C(F)(F)F)(C)C>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>FC(C(CN1CCC(CC1)COC1=CC=C(C=N1)C1=CC=C(C(=O)OC)C=C1)(C)C)(F)F | 3 |
FC1=C(OCC(=O)NCCCCNC(C[C@@H](C2=CC=C(C=C2)C2=C(N=CS2)C)NC(OC(C)(C)C)=O)=O)C(=CC=C1F)C=1N=C(SC1)N1CCOCC1>ClCCl.Cl.O1CCOCC1>Cl.N[C@@H](CC(=O)NCCCCNC(COC1=C(C(=CC=C1C=1N=C(SC1)N1CCOCC1)F)F)=O)C1=CC=C(C=C1)C1=C(N=CS1)C | 3 |
FC(OC=1C=CC=C2C=C(C(OC12)=O)C(=O)O)(F)F.COC1=C(C=C(C=C1)OC)C1=CC(=CC=C1)N>N(C)(C)C=O.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>COC1=C(C=C(C=C1)OC)C1=CC(=CC=C1)NC(=O)C=1C(OC2=C(C=CC=C2C1)OC(F)(F)F)=O | 3 |
[Br:1][C:2]1[C:7]2[CH:8](O)[CH2:9][CH2:10][CH2:11][CH2:12][C:6]=2[C:5]([CH3:14])=[CH:4][CH:3]=1.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[Br:1][C:2]1[C:7]2[CH:8]=[CH:9][CH2:10][CH2:11][CH2:12][C:6]=2[C:5]([CH3:14])=[CH:4][CH:3]=1 | 1 |
C(C=C)Br.OC1=C(C=O)C=C(C=C1)OC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC=1C=CC(=C(C=O)C1)OCC=C | 3 |
O=C1N(CCN(C1)C(=O)N1CC2(CC1)CCN(CC2)C2=CC=NC=C2)CCC(=O)OCC>[OH-].[Na+].O1CCOCC1>O=C1N(CCN(C1)C(=O)N1CC2(CC1)CCN(CC2)C2=CC=NC=C2)CCC(=O)O | 3 |
C(=O)OCC.O=C1NC2=CC(=CC=C2C1)C(=O)C1=CC=C(C=C1)NC(C)=O>CCO[H].CC[O-].[Na+]>OC=C1C(NC2=CC(=CC=C12)C(=O)C1=CC=C(C=C1)NC(C)=O)=O | 3 |
C(C)OC(=O)C=1OC2=C(C1C)C(=CC=C2)C=C>>C(C)OC(=O)C1OC=2C(=C1C)C(C=CC2)=C=O | 5 |
BrC=1N=C(N(C1C1=CC=CC=C1)CC(C)(C)O[Si](C)(C)C(C)(C)C)COCC>>BrC=1N=C(N(C1C1=CC=CC=C1)CC(C)(O)C)COCC | 5 |
C(C(=O)OCC)(=O)OCC.CC=1N=CC(=NC1)C(C)=O>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>CC=1N=CC(=NC1)C(CC(C(=O)OCC)=O)=O | 3 |
[C:1]([O:5][C:6](NC1C=C(C(ON2C3C=CC=CC=3N=N2)=O)N(C)C=1)=[O:7])(C)(C)C.CN1C=CN=C1.[CH3:33][N:34]1[CH:38]=[CH:37][CH:36]=[CH:35]1.ClC(Cl)(Cl)C(Cl)=O.[N+:46]([O-])([OH:48])=[O:47]>>[CH3:33][N:34]1[CH:38]=[C:37]([N+:46]([O-:48])=[O:47])[CH:36]=[C:35]1[C:6]([O:5][CH3:1])=[O:7] | 1 |
N(C1=CC=CC=C1)C1=NC=C2C(=N1)N(C(N(C2)C2=C(C=CC=C2C)Cl)=O)C2=CC(=CC=C2)CCOS(=O)(=O)C>N(C)(C)C=O.C1(C=2C(C(N1)=O)=CC=CC2)=O.[K]>N(C1=CC=CC=C1)C1=NC=C2C(=N1)N(C(N(C2)C2=C(C=CC=C2C)Cl)=O)C2=CC(=CC=C2)CCN2C(C=1C(C2=O)=CC=CC1)=O | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[CH:4][C:3]=1[O:9][CH3:10].C([O-])([O-])=O.[K+].[K+].[CH:17](I)([CH3:19])[CH3:18]>CC(=O)CC>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH:17]([CH3:19])[CH3:18])=[CH:4][C:3]=1[O:9][CH3:10] | 1 |
COC(OC)(OC)OC.N1=C(C=CC2=CC=CC=C12)N1CC(C1)NC1=NC=CC=C1N>>COC1=NC=2C(=NC=CC2)N1C1CN(C1)C1=NC2=CC=CC=C2C=C1 | 5 |
[NH:1]1[CH:5]=[N:4][CH:3]=[N:2]1.[Na].N1C=NC=N1.[OH-:12].[Na+].O[C:15]1([Cl:25])[CH:23]=[C:22]([Cl:24])[CH:21]=[CH:20][CH:16]1[CH2:17][CH2:18]Cl>O.CS(C)=O>[OH:12][CH:17]([C:16]1[CH:20]=[CH:21][C:22]([Cl:24])=[CH:23][C:15]=1[Cl:25])[CH2:18][N:1]1[CH:5]=[N:4][CH:3]=[N:2]1 | 1 |
ClCC(=O)Cl.C(C)(C)(C)C1=CC=C(C(=O)NC2=C(C(=CC=C2)C=2N=C(C(N(C2)C)=O)NC2=CC=C(C=C2)C(=O)N2CCNCC2)C)C=C1>ClCCl.CCN(CC)CC>C(C)(C)(C)C1=CC=C(C(=O)NC2=C(C(=CC=C2)C=2N=C(C(N(C2)C)=O)NC2=CC=C(C=C2)C(=O)N2CCN(CC2)C(CCl)=O)C)C=C1 | 3 |
Cl.Cl.Cl.[O:4]1[C:8]2=[C:9]([N:13]3[CH2:18][CH2:17][N:16]([CH2:19][CH2:20][C@H:21]4[CH2:26][CH2:25][C@H:24]([NH2:27])[CH2:23][CH2:22]4)[CH2:15][CH2:14]3)[N:10]=[CH:11][CH:12]=[C:7]2[CH2:6][CH2:5]1.[F:28][C:29]1([F:35])[CH2:31][CH:30]1[C:32](O)=[O:33]>>[O:4]1[C:8]2=[C:9]([N:13]3[CH2:18][CH2:17][N:16]([CH2:19][CH2:20][C@... | 1 |
COC(C(C)(NC(=O)C1=C(C2=CC=CC=C2C=C1)NCC1=CC=C(C=C1)C(F)(F)F)C)=O>>CC(C(=O)O)(C)NC(=O)C1=C(C2=CC=CC=C2C=C1)NCC1=CC=C(C=C1)C(F)(F)F | 5 |
NC1=CC=C2CCN(CC2=C1)C(=O)OC(C)(C)C.ClC1=C(C=CC=C1)N1C=2N(C3=NC(=NC=C3C1=O)S(=O)C)C=CN2>>ClC1=C(C=CC=C1)N1C=2N(C3=C(C1=O)C=NC(=N3)NC3=CC=C1CCN(CC1=C3)C(=O)OC(C)(C)C)C=CN2 | 5 |
FC1=CC=C2N=C(C(=NC2=C1)O)C(F)(F)F>>ClC=1C(=NC2=CC=C(C=C2N1)F)C(F)(F)F | 5 |
Br[C:2]1[N:6]=[CH:5][N:4]([C:7]2[CH:12]=[CH:11][C:10]([O:13][C:14]([F:20])([F:19])[C:15]([F:18])([F:17])[F:16])=[CH:9][CH:8]=2)[N:3]=1.CC1(C)C(C)(C)OB([C:29]2[CH:35]=[CH:34][C:32]([NH2:33])=[CH:31][CH:30]=2)O1.C([O-])([O-])=O.[K+].[K+]>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... | 1 |
[OH:1][C@@H:2]([CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:3]([OH:5])=[O:4].C(O)(=O)C>C(O)C.[Pt]=O>[OH:1][C@@H:2]([CH2:6][CH:7]1[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8]1)[C:3]([OH:5])=[O:4] | 1 |
NC1=CC=CC=C1.N(=O)C1=CC=C(C(=O)Cl)C=C1>C(Cl)(Cl)(Cl)[H].c1ccncc1>N(=O)C1=CC=C(C(=O)NC2=CC=CC=C2)C=C1 | 3 |
N1N=CN=C1.ClC1=NC=NC(=C1)CC>CO[H].ClCCl>C(C)C1=NC=NC(=C1)N1N=CN=C1 | 3 |
C(C1=CC=CC=C1)N1C[C@@H](N(CC1)C(C1=C(C(=CC=C1)C)C)=O)CCCC>CO[H].[HH].[Pd]C>C(CCC)[C@@H]1N(CCNC1)C(C1=C(C(=CC=C1)C)C)=O | 3 |
Cl.N1CCC1.ClCCCOC1=CC=C(C=C1)C1(CCOCC1)C#N.BrCCCOC1=CC=C(C=C1)C1(CCOCC1)C#N>>N1(CCC1)CCCOC1=CC=C(C=C1)C1(CCOCC1)C#N | 5 |
C(C)(C)(C)OC(=O)NC1=CC=NC=C1C(=O)O>ClCCl.C(=O)(C(F)(F)F)O>NC1=CC=NC=C1C(=O)O | 3 |
Br[C:2]1[N:7]=[N:6][C:5]([NH2:8])=[N:4][CH:3]=1.C(N([CH2:16][CH3:17])C(C)C)(C)C.[Cl-].[Li+].C([Sn](CC[CH2:33][CH3:34])(CCCC)CCCC)=C.CN(C)C=[O:38]>[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>[CH2:33]([O:3... | 1 |
[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[NH:9][CH:10]1[CH2:15][CH2:14][N:13]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:12][CH2:11]1)#[N:2].[OH-:23].[Na+].OO>CCO.O.[Na+].[Cl-]>[NH2:2][C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[NH:9][CH:10]1[CH2:15][CH2:14][N:13]([C:16]([O:18][C:19]([CH3:22])([C... | 1 |
[CH2:1]([N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([C:19]([OH:21])=[O:20])[CH:15]=2)[N:10]([CH3:22])[C:9]1=[O:23])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O.[N:55]1[CH:60]=[CH:59][C:58]([CH2:61]O)=[CH:57][CH:56]=1>O.CS(C)=O>[CH2:1]([N:8]1[C:17](=... | 2 |
ClC=1C=C2CO[C@H](C2=CC1)[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N2C=CC1=C2N=CN=C1Cl>O1CCOCC1.N>ClC=1C=C2CO[C@H](C2=CC1)[C@H]1C[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N2C=CC1=C2N=CN=C1N | 3 |
C(C1=CC=CC=C1)(=O)O.C(C1=CC=CC=C1)N1C[C@@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)O>>C(C1=CC=CC=C1)N1C[C@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)OC(C1=CC=CC=C1)=O | 5 |
[CH3:1][C:2]1([CH2:5][C:6]([O:8][CH3:9])=[O:7])[CH2:4][O:3]1.[C-:10]#[N:11].[Na+]>>[CH3:1][C@:2]1([CH2:5][C:6]([O:8][CH3:9])=[O:7])[CH2:4][O:3]1.[C:10]([CH2:4][C@@:2]([OH:3])([CH3:1])[CH2:5][C:6]([O:8][CH3:9])=[O:7])#[N:11] | 1 |
C(C)OC=1C(C(C1OCC)=O)=O.NC1C([C@@H](O[C@@H]1CO)N1C=2N=C(NC(C2N=C1)=O)N=CN(C)C)O>N(C)(C)C=O.CCN(CC)CC>NC=1NC(C=2N=CN(C2N1)[C@H]1C(C([C@H](O1)CO)NC=1C(C(C1OCC)=O)=O)O)=O | 3 |
C(=O)(O)C1=CC=C(C=O)C=C1.CNCCN1CCC(CC1)OC(NC1=C(C=CC=C1)C1=CC=CC=C1)=O>ClCCl.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(=O)C1=CC=C(C(=O)CNCCN2CCC(CC2)OC(NC2=C(C=CC=C2)C2=CC=CC=C2)=O)C=C1 | 3 |
[N:1]1(C(OCC2C=CC=CC=2)=O)[C:5](=[O:6])[CH2:4][CH2:3][C@H:2]1[C:7]([N:9]1[CH2:20][CH2:19][CH2:18][C@H:10]1[C:11]([NH:13][CH2:14][C:15]([OH:17])=[O:16])=[O:12])=[O:8].[NH4+:31].[OH-].[H][H]>CC(N(C)C)=O.[Pd]>[NH2:31][C@H:2]([C:7]([N:9]1[CH2:20][CH2:19][CH2:18][C@H:10]1[C:11]([NH:13][CH2:14][C:15]([OH:17])=[O:16])=[O:12])... | 1 |
[S:1]([C:5]1[CH:11]=[CH:10][C:8]([CH3:9])=[CH:7][CH:6]=1)([O-:4])(=[O:3])=[O:2].[Cl:12][C:13]1[CH:18]=[CH:17][C:16]([NH:19][C:20]([NH:22][C:23]2[CH:39]=[CH:38][C:26]([O:27][C:28]3[CH:33]=[CH:32][N:31]=[C:30]([C:34]([NH:36][CH3:37])=[O:35])[CH:29]=3)=[CH:25][CH:24]=2)=[O:21])=[CH:15][C:14]=1[C:40]([F:43])([F:42])[F:41]>... | 1 |
FC1=CN=C2C=CC(=NC2=C1CCC1OC1)OC>ClCCl.FC(S(=O)(=O)[O-])(F)F.[Yb+3].FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F>FC=1C=NC=2C=CC(N3C2C1CCC3CO)=O | 3 |
[F:1][C:2]([F:12])([F:11])[C:3](=[O:10])[CH2:4][C:5]([O:7][CH2:8][CH3:9])=[O:6].[C:13]([N:20]1[CH2:25][CH2:24][CH:23]([CH:26]=O)[CH2:22][CH2:21]1)([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14].N1CCCCC1.CC(O)=O>CC(O)C>[CH2:8]([O:7][C:5]([C:4]([C:3](=[O:10])[C:2]([F:11])([F:12])[F:1])=[CH:26][CH:23]1[CH2:24][CH2:25][N... | 2 |
[O:1]1[CH2:6][CH2:5][CH2:4][O:3][CH:2]1[C:7]1[CH:12]=[CH:11][C:10]([C:13]2[S:14][C:15]3[C:20]([N:21]=2)=[CH:19][CH:18]=[C:17]([C:22]([CH:24]2[CH2:29][CH2:28][O:27][CH2:26][CH2:25]2)=[CH2:23])[N:16]=3)=[C:9]([F:30])[CH:8]=1.[I-].[CH3:32][S+](C)(C)=O.CC(C)([O-])C.[K+]>C1COCC1.CS(C)=O>[O:3]1[CH2:4][CH2:5][CH2:6][O:1][CH:2... | 1 |
C(C)(C)O.C(C1=CC=CC=C1)(C1=CC=CC=C1)CC(=S)O>O(O[H])[H].O.S(O)(O)(=O)=O.CO[H].S([O-])(O)=O.[Na+]>C(C1=CC=CC=C1)(C1=CC=CC=C1)S(=O)CC(=O)O | 3 |
[CH:1]1([C:4]2[C:5]([O:21][C@@H:22]([CH3:27])[C:23]([F:26])([F:25])[F:24])=[CH:6][C:7]([C:10]([NH:12][CH:13]([C:17]([CH3:20])([CH3:19])[CH3:18])[C:14]([OH:16])=O)=[O:11])=[N:8][CH:9]=2)[CH2:3][CH2:2]1.[NH:28]1[C:31]2([CH2:34][O:33][CH2:32]2)[CH2:30][CH2:29]1.C([O-])(=O)C([O-])=O>>[CH:1]1([C:4]2[C:5]([O:21][C@@H:22]([CH... | 1 |
[C:1]([C:3]1[S:7][C:6]([NH:8][C:9]2[N:14]=[CH:13][N:12]=[C:11]([N:15]3[CH2:20][CH2:19][N:18](C(OCC4C=CC=CC=4)=O)[CH:17]([C:31]([NH:33][CH:34]([CH3:36])[CH3:35])=[O:32])[CH2:16]3)[CH:10]=2)=[N:5][CH:4]=1)#[N:2].C1(OC)C=CC=CC=1>F>[C:1]([C:3]1[S:7][C:6]([NH:8][C:9]2[N:14]=[CH:13][N:12]=[C:11]([N:15]3[CH2:20][CH2:19][NH:18... | 1 |
[F:1][C:2]1[C:8]([F:9])=[CH:7][CH:6]=[CH:5][C:3]=1[NH2:4].[Na+].[N+]([C:14]1[CH:15]=C(S([O-])(=O)=O)C=C[CH:19]=1)([O-])=O.OS(O)(=O)=O.[OH-].[Na+]>OCC(CO)O>[F:9][C:8]1[C:2]([F:1])=[C:3]2[C:5]([CH:19]=[CH:14][CH:15]=[N:4]2)=[CH:6][CH:7]=1 | 1 |
Cl[CH2:2][C:3]1[NH:7][C:6]2[CH:8]=[CH:9][C:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=3[C:18]#[N:19])=[CH:11][C:5]=2[N:4]=1.[NH:20]1[CH2:24][CH2:23][CH2:22][CH2:21]1>C1COCC1>[C:18]([C:13]1[CH:14]=[CH:15][CH:16]=[CH:17][C:12]=1[C:10]1[CH:9]=[CH:8][C:6]2[NH:7][C:3]([CH2:2][N:20]3[CH2:24][CH2:23][CH2:22][CH2:21]3)=[N... | 1 |
NC1=NC=CC=N1.CC(CC(C)(C)C)(C)[N+]#[C-].C(=O)C1=CC(=C(C=C1)OC(C)=O)OC>Cl(=O)(=O)(=O)O>COC1=C(C=CC(=C1)C=1N=C2N(C=CC=N2)C1NC(CC(C)(C)C)(C)C)OC(C)=O | 3 |
C([O:3][C:4]([C:6]1[N:7]=[C:8]([C:11]2([NH:14][C:15]([O:17][CH2:18][C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)=[O:16])[CH2:13][CH2:12]2)[O:9][CH:10]=1)=[O:5])C.[OH-].[Na+].Cl>C1COCC1>[CH2:18]([O:17][C:15]([NH:14][C:11]1([C:8]2[O:9][CH:10]=[C:6]([C:4]([OH:5])=[O:3])[N:7]=2)[CH2:13][CH2:12]1)=[O:16])[C:19]1[CH:20]=[C... | 1 |
C(=O)OCC.C(C)(C)(C)OC(=O)N1CC2CC(CC(C1)N2S(=O)(=O)C2=CC=C(C=C2)Cl)=O>>C(C)(C)(C)OC(=O)N1CC2CC(C(C(C1)N2S(=O)(=O)C2=CC=C(C=C2)Cl)=CO)=O | 5 |
C(C1=CC=CC=C1)N1C[C@@](CC1)(C)NC(C)=O>CO[H].[HH].[Pd]>C[C@]1(CNCC1)NC(C)=O | 3 |
C(C)OC(CN(S(=O)(=O)C1=CC=C(C)C=C1)CC1=C(C2=C(C=C1)OCO2)OC)OCC>O.Cl.O1CCOCC1>Cl.COC=1C2=C(C=C3C=CN=CC13)OCO2 | 3 |
OC1CCN(CC1)C.OC1=C2C(N(C=NC2=CC=C1OC)COC(C(C)(C)C)=O)=O>>COC=1C(=C2C(NC=NC2=CC1)=O)OC1CCN(CC1)C | 5 |
[CH2:1]([O:8][C:9](=[O:45])[CH2:10][CH:11]([N:34]1[CH:38]=[CH:37][C:36]([C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)=[CH:35]1)[C:12]([NH:14][CH:15]1[CH2:31][C:30]2=[CH:32]N(C3[C:29]2=CC=CC=3)CCOC[CH2:18][NH:17][C:16]1=[O:33])=[O:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OC(=O)C[C@@H](N)C(N[C@H](C(=O)N(OC)C)CC(C... | 2 |
C(C)OC(=O)N1[C@H](C2=CC=CC=C2CC1)C1=CC=CC=C1>>C=1C=CC(=CC1)[C@H]2C=3C=CC=CC3CCN2C(=O)O[C@H]4CN5CCC4CC5 | 5 |
[Br-].C[Mg+].FC1=C(C#N)C(=CC=C1)F>>C1(CCCCC1)N(C(C1=C(C=CC=C1F)F)=N)C1CCCCC1 | 5 |
Cl[C:2]1[C:17]([C:18]2[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][CH:19]=2)=[CH:16][C:5]([C:6]([NH:8][C@@H:9]2[CH2:14][CH2:13][CH2:12][CH2:11][C@H:10]2[OH:15])=[O:7])=[CH:4][N:3]=1.[C:25]([CH:27]1[CH2:29][CH2:28]1)#[CH:26]>>[Cl:24][C:21]1[CH:22]=[CH:23][C:18]([C:17]2[C:2]([CH2:26][CH2:25][CH:27]3[CH2:29][CH2:28]3)=[N:3][CH:... | 1 |
[F:1][C:2]([F:40])([F:39])[C:3]1[CH:8]=[CH:7][C:6]([N:9]2[C:13]([CH2:14][N:15]3C(=O)C4=CC=CC=C4[C:16]3=O)=[C:12]([CH3:26])[N:11]=[C:10]2[CH2:27][N:28]([CH3:30])[CH3:29])=[C:5](C(C2C=CC=CN=2)=O)[CH:4]=1.O.NN.[CH2:44](O)[CH3:45]>>[F:1][C:2]([F:40])([F:39])[C:3]1[CH:4]=[CH:5][C:6]2[N:9]3[C:10]([CH2:27][N:28]([CH3:30])[CH3... | 1 |
C(C)(=O)OC(C)=O.NCC=1C(=NC(=CN1)N1N=C(C=C1C)C)NC1=CC=C(C=C1)Cl>ClCCl.CCN(CC)CC>ClC1=CC=C(C=C1)NC=1C(=NC=C(N1)N1N=C(C=C1C)C)CNC(C)=O | 3 |
ClC1=C(C(=C(C(=N1)N(CCNC(OC(C)(C)C)=O)C)C#N)CC)C#N>N(C)(C)C=O.C(C)(=S)[O-].[K+]>C(#N)C=1C(=NC(=C(C1CC)C#N)S)N(CCNC(OC(C)(C)C)=O)C | 3 |
ClC1=CC=C2N=C3CCCCC3=C(C2=C1)NCCCCC1=CC=C(C(=N1)C=O)O>>ClC1=CC=C2N=C3CCCCC3=C(C2=C1)NCCCCC1=CC=C(C(=N1)C=NO)O | 5 |
C(C1=CC=CC=C1)OC=1C(=C(C(=O)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2)OCC2=CC=CC=C2)OCC2=CC=CC=C2)C2=CC(=C(C(=C2)OCC2=CC=CC=C2)OCC2=CC=CC=C2)OCC2=CC=CC=C2)C(=C(C1OCC1=CC=CC=C1)OCC1=CC=CC=C1)F)F>C1CCCO1.CO[H].[HH].[OH-].[Pd+2].[OH-]>FC1=C(C(=O)O[C@H]2[C@@H](OC3=CC(=CC(=C3C2)O)O)C2=CC(=C(C(=C2)O)O)O)C(=C(C(=C1O)O)O)F | 3 |
[NH2:1][C:2]1[N:11]=[CH:10][C:9]2[C:8](SC)=[N:7][CH:6]=[N:5][C:4]=2[CH:3]=1.[F:14][C:15]([F:25])([F:24])[C:16]1[CH:17]=[C:18]([CH:21]=[CH:22][CH:23]=1)[CH2:19][NH2:20]>>[NH2:1][C:2]1[N:11]=[CH:10][C:9]2[C:8]([NH:20][CH2:19][C:18]3[CH:21]=[CH:22][CH:23]=[C:16]([C:15]([F:14])([F:24])[F:25])[CH:17]=3)=[N:7][CH:6]=[N:5][C:... | 1 |
C(N(CC)CC)C.Cl.[NH2:9][C@H:10]1[C:18]2[C:13](=[CH:14][C:15]([CH3:22])=[C:16]([C:19]([OH:21])=[O:20])[CH:17]=2)[CH2:12][CH2:11]1.[Cl:23][C:24]1[CH:32]=[CH:31][CH:30]=[CH:29][C:25]=1[C:26](Cl)=[O:27]>C(Cl)Cl>[Cl:23][C:24]1[CH:32]=[CH:31][CH:30]=[CH:29][C:25]=1[C:26]([NH:9][C@H:10]1[C:18]2[C:13](=[CH:14][C:15]([CH3:22])=[... | 1 |
[Br:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH2:10][C:9](=O)[CH2:8][CH2:7]2.[CH2:13]([NH:16][CH2:17][CH2:18][CH3:19])[CH2:14][CH3:15].C([BH3-])#N.[Na+]>>[CH2:13]([N:16]([CH2:17][CH2:18][CH3:19])[CH:9]1[CH2:8][CH2:7][C:6]2[C:11](=[C:2]([Br:1])[CH:3]=[CH:4][CH:5]=2)[CH2:10]1)[CH2:14][CH3:15] | 1 |
FC=1C=C(N)C=CC1OC1=C(C=CC=C1)F>>FC=1C(=CC(=C(N)C1)[N+](=O)[O-])OC1=C(C=CC=C1)F | 5 |
C[Mg]Cl.BrC1=C(C=O)C=C(C=C1)F>>BrC1=C(C=C(C=C1)F)C(C)O | 5 |
O(C1=CC=CC=C1)CC1=CC=C(C=O)C=C1.NC=1C=CC(=NC1N)C1CCN(CC1)C(=O)OC(C)(C)C>CO[H].C(C)(=O)O[IH]C1=C(C=CC=C1)[IH]OC(C)=O>O(C1=CC=CC=C1)CC1=CC=C(C=C1)C1=NC=2C(=NC(=CC2)C2CCN(CC2)C(=O)OC(C)(C)C)N1 | 3 |
CC1=C(C(=CC=C1)C)S.BrC1=CC=C(C=C1)C(C)=O>CS(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>CC1=C(C(=CC=C1)C)SC1=CC=C(C=C1)C(C)=O | 3 |
CC1=CC=C(CS)C=C1.ClC(C#N)=NSNN1CCOCC1>C1CCCO1.COC(C)(C)C.CC(C)(C)[O-].[Na+]>CC1=CC=C(CSC(C#N)=NSN2CCOCC2)C=C1 | 3 |
BrC=1C=C(C(=NC1)N)N>>BrC=1C=C2C(=NC1)NC=N2 | 5 |
[NH2:1]/[C:2](=[CH:38]\[C:39](=[O:49])[CH2:40][NH:41][C:42]([O:44][C:45]([CH3:48])([CH3:47])[CH3:46])=[O:43])/[CH2:3][C@@H:4]1[C@H:7]([NH:8][C:9](=[O:36])/[C:10](=[N:24]\[O:25][C:26]([CH3:35])([CH3:34])[C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])/[C:11]2[N:12]=[C:13]([NH:16][C:17]([O:19][C:20]([CH3:23])([CH... | 1 |
IC1=CC(=C(C(=O)O)C=C1)Br>S(O)(O)(=O)=O.CO[H].C([O-])([O-])=O.[Na+].[Na+]>BrC1=C(C(=O)OC)C=CC(=C1)I | 3 |
CC1(CC(CC(C1)=O)=O)C.C1(CCCC1)C=O.NC(=CC(=O)C1=CC=C(C=C1)C(F)(F)F)C(C)OC>C(=O)(C(F)(F)F)O.C(C)(C)OC(C)C>C1(CCCC1)C1C(=C(NC=2CC(CC(C12)=O)(C)C)C(C)OC)C(C1=CC=C(C=C1)C(F)(F)F)=O | 3 |
[NH2:1][C:2]([CH3:6])([CH3:5])[CH2:3][OH:4].[H-].[Na+].[NH2:9][C:10]1[CH:17]=[CH:16][CH:15]=[C:14](F)[C:11]=1[C:12]#[N:13]>C1COCC1>[NH2:9][C:10]1[CH:17]=[CH:16][CH:15]=[C:14]([O:4][CH2:3][C:2]([NH2:1])([CH3:6])[CH3:5])[C:11]=1[C:12]#[N:13] | 1 |
CN(C=O)C.CO.S(Cl)([Cl:10])=O.[CH:12]1[C:17]([CH2:18][CH2:19][CH2:20][C:21](O)=[O:22])=[CH:16][CH:15]=[C:14]([N:24]([CH2:28][CH2:29][Cl:30])[CH2:25][CH2:26][Cl:27])[CH:13]=1>[Pd].C(Cl)Cl>[Cl:27][CH2:26][CH2:25][N:24]([C:14]1[CH:15]=[CH:16][C:17]([CH2:18][CH2:19][CH2:20][C:21]([Cl:10])=[O:22])=[CH:12][CH:13]=1)[CH2:28][C... | 1 |
[NH2:1][C:2]1[CH:17]=[CH:16][C:5]2[N:6]([CH:9]([CH3:15])[CH2:10][C:11]([O:13]C)=[O:12])[CH:7]=[N:8][C:4]=2[CH:3]=1>Cl>[NH2:1][C:2]1[CH:17]=[CH:16][C:5]2[N:6]([CH:9]([CH3:15])[CH2:10][C:11]([OH:13])=[O:12])[CH:7]=[N:8][C:4]=2[CH:3]=1 | 1 |
COC1=C(C(=O)Cl)C=C(C=C1)Cl.C(C)(C)(C)C1=NN(C(=C1)N)C[C@H]1OCCC1>ClCCl.CCN(CC)CC>C(C)(C)(C)C1=NN(C(=C1)NC(C1=C(C=CC(=C1)Cl)OC)=O)C[C@H]1OCCC1 | 3 |
COC(CN)OC.FC=1C=C(C=O)C=C(C1)[N+](=O)[O-]>>FC=1C=C(\C=N\CC(OC)OC)C=C(C1)[N+](=O)[O-] | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([NH:11][C:12]3[N:17]=[C:16]([O:18][CH2:19][C:20]([F:23])([F:22])[F:21])[N:15]=[C:14]([NH:24][C:25]4[CH:46]=[CH:45][C:28]([C:29]([NH:31][CH2:32][C:33]([CH3:44])([CH3:43])[CH2:34][NH:35]C(=O)OC(C)(C)C)=[O:30])=[CH:27][C:26]=4[F:47])[N:13]=3)[CH2:10][CH2:9]2)=[CH:4][CH:3]=1>Cl.O1CCOCC... | 1 |
[F:1][C:2]([F:6])([F:5])[CH2:3]O.N1C=CC=CC=1.FC(F)(F)S(OS(C(F)(F)F)(=O)=O)(=O)=O.[CH:28]([CH:31]1[C:40]2[C:35](=[CH:36][CH:37]=[C:38]([CH:41]3[CH2:43][CH:42]3[C:44]3[CH:45]=[C:46]4[C:51](=[CH:52][CH:53]=3)[CH:50]=[C:49]([C:54]#[N:55])[CH:48]=[CH:47]4)[CH:39]=2)[CH2:34][CH2:33][NH:32]1)([CH3:30])[CH3:29].C([O-])([O-])=O... | 1 |
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)N>Cl.[Sn](Cl)Cl.COCCOCCOC>NC=1C=CC(=C(C1)S(=O)(=O)N)C | 3 |
BrC1=C(C=CC=C1)C.NC=1C(=C(C=CC1)NC1=C(C(CCC1)=O)C)Cl>>ClC1=C(C=CC=C1NC1=C(C=CC=C1)C)NC1=C(C(CCC1)=O)C | 5 |
ClC1=NC=CC=N1.Cl.C(C)OC(=O)[C@H]1N(C2=CC=CC=C2C1)C(CNC([C@H]([C@H](CC)C)N)=O)=O>CC#N.C(C)(C)N(C(C)C)CC>C(C)OC(=O)[C@H]1N(C2=CC=CC=C2C1)C(CNC([C@H]([C@H](CC)C)NC1=NC=CC=N1)=O)=O | 3 |
C[O:2][C:3](=[O:10])[CH:4]=[C:5]([CH2:8][CH3:9])[CH2:6][CH3:7].[OH-].[Na+].Cl>O1CCOCC1>[CH2:6]([C:5]([CH2:8][CH3:9])=[CH:4][C:3]([OH:10])=[O:2])[CH3:7] | 1 |
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