smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC(C1=CN=C(C=C1)NC(C(CC1CCCC1)C1=CC=C(C=C1)S(=O)(=O)C)=O)=O>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C1(CCCC1)CC(C(=O)NC1=NC=C(C=C1)CO)C1=CC=C(C=C1)S(=O)(=O)C | 3 |
C(C1=CC=CC=C1)OC=1C=C2C=NN(C2=CC1C=1C=CC(=NC1)NC(OC(C)(C)C)=O)C1OCCCC1>>OC=1C=C2C=NN(C2=CC1C=1C=CC(=NC1)NC(OC(C)(C)C)=O)C1OCCCC1 | 5 |
[CH:1]([NH:4][C:5]1[C:6]2[CH:13]=[CH:12][S:11][C:7]=2[N:8]=[CH:9][N:10]=1)([CH3:3])[CH3:2].[N+:14]([O-])([OH:16])=[O:15].C(=O)([O-])[O-].[Na+].[Na+]>S(=O)(=O)(O)O>[CH:1]([NH:4][C:5]1[C:6]2[CH:13]=[C:12]([N+:14]([O-:16])=[O:15])[S:11][C:7]=2[N:8]=[CH:9][N:10]=1)([CH3:3])[CH3:2] | 1 |
CC1N(CCC1)C1=CC=CC(=N1)NC=1C=2N(C=C(C1)C=1C=C(C(=O)NC3=CC=C(C(=O)OC(C)(C)C)C=C3)C=CC1)N=CN2>ClCCl.C(=O)(C(F)(F)F)O>Cl.CC1N(CCC1)C1=CC=CC(=N1)NC=1C=2N(C=C(C1)C=1C=C(C(=O)NC3=CC=C(C(=O)O)C=C3)C=CC1)N=CN2 | 3 |
C(C1=CC=CC=C1)N1CCNCC1.ClCC1=NC2=CC=CC=C2C(N1)=O>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)N1CCN(CC1)CC1=NC2=CC=CC=C2C(N1)=O | 3 |
[CH3:1][C@@:2]1([OH:20])[C@H:6]([OH:7])[C@@H:5]([CH2:8][OH:9])[O:4][C@H:3]1[N:10]1[C:19]2[N:18]=C[N:16]=[C:14]([NH2:15])[C:13]=2[N:12]=[CH:11]1.OO.C1C=CC(CBr)=CC=1.[OH-].[Na+].N.CO.[N:36]([O-])=O.[Na+]>[H][H].[Pd].O.CC(O)=O.CO.CCO.CC(N(C)C)=O>[CH3:1][C@@:2]1([OH:20])[C@H:6]([OH:7])[C@@H:5]([CH2:8][OH:9])[O:4][C@H:3]1[N... | 1 |
C(CCC)[Sn](C=1SC(=CC1)C#CC=1SC2=C(C1)C=CC=C2)(CCCC)CCCC>C1CCCO1.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].BrC1=CC=CC=C1>C1(=CC=CC=C1)C1=CC=C(S1)C#CC=1SC2=C(C1)C=CC=C2 | 3 |
C(C)(C)(C)OC(=O)N1CC2=CC=C(C=C2CC1)C(=O)O.ClC1=C(C=CC=C1)OCC1=NN=C(S1)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>ClC1=C(C=CC=C1)OCC1=NN=C(S1)NC(=O)C=1C=C2CCN(CC2=CC1)C(=O)OC(C)(C)C | 3 |
[NH2:1][CH2:2][C:3]([N:5]([CH2:12][C:13]([N:15]1[CH2:24][CH2:23][C:18]2([O:22][CH2:21][CH2:20][O:19]2)[CH2:17][CH2:16]1)=[O:14])[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=[O:4].[CH3:25][C:26]1[CH:27]=[C:28]([N:32]=[C:33]=[O:34])[CH:29]=[CH:30][CH:31]=1>>[O:22]1[C:18]2([CH2:17][CH2:16][N:15]([C:13](=[O:14])[CH2:12][N:5... | 1 |
[N+](=O)([O-])C=1C=C2C(C(=O)OC2=O)=CC1>[F-].[K+]>FC=1C=C2C(C(=O)OC2=O)=CC1 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5](F)=[C:4]([N+:9]([O-:11])=[O:10])[CH:3]=1.[S:12]1[CH2:15][CH:14]([NH2:16])[CH2:13]1.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O.C(OCC)(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([NH:16][CH:14]2[CH2:15][S:12][CH2:13]2)=[C:4]([N+:9]([O-:11])=[O:10])[CH:3]=1 | 2 |
NC1=NC(=NC(=N1)OCC(F)(F)F)OC.C(CC)OC1=C(C=CC=C1)S(=O)(=O)N=C=O>ClCCl>COC1=NC(=NC(=N1)OCC(F)(F)F)NC(=O)NS(=O)(=O)C1=C(C=CC=C1)OCCC | 3 |
C(CCCCCCC)(=O)Cl.OCCCNCCCNC(OC(C)(C)C)=O>O.C1(=CC=NC=C1)N(C)C.CO[H].ClCCl.CCN(CC)CC>OCCCN(C(CCCCCCC)=O)CCCNC(OC(C)(C)C)=O | 3 |
[OH:1][C:2]1[CH:11]=[C:10]([N+:12]([O-:14])=[O:13])[CH:9]=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].Cl[C:16]([F:21])([F:20])C([O-])=O.[Na+].C([O-])([O-])=O.[Na+].[Na+]>CN(C=O)C>[F:20][CH:16]([F:21])[O:1][C:2]1[CH:11]=[C:10]([N+:12]([O-:14])=[O:13])[CH:9]=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5] | 1 |
O[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[O:8][CH3:9].Br[C:11]1[CH:16]=[CH:15]C=[CH:13][CH:12]=1.[C:17]([O-:20])([O-])=O.[K+].[K+].N1C=CC=C[CH:24]=1>>[CH3:24][C:6]1[CH:5]=[CH:4][C:3]([O:8][CH3:9])=[CH:2][C:7]=1[O:20][C:17]1[CH:15]=[CH:16][CH:11]=[CH:12][CH:13]=1 | 1 |
C(#N)C=1C(=C(C(=O)NC=2C=C3C(=NNC3=CC2)C2=CN=CO2)C=CC1)C(=C)C>C1CCCO1.CO[H].[HH].[Pd]>C(#N)C=1C(=C(C(=O)NC=2C=C3C(=NNC3=CC2)C2=CN=CO2)C=CC1)C(C)C | 3 |
ClC1=C(C(=CC=C1N(C(CNC(C=CC1=CC=C(C=C1)C(N(C)C)=O)=O)=O)C)Cl)CO>C(Cl)(Cl)(Cl)[H].ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>ClC1=C(C(=CC=C1N(C(CNC(C=CC1=CC=C(C=C1)C(N(C)C)=O)=O)=O)C)Cl)COS(=O)(=O)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)OCC1CCN(CC1)CC1=CC2=C(N(C(N2C)=O)C2C(NC(CC2)=O)=O)C=C1>ClCCl.C(=O)(C(F)(F)F)O>CN1C(N(C2=C1C=C(C=C2)CN2CCC(CC2)COC2CCNCC2)C2C(NC(CC2)=O)=O)=O | 3 |
C(C1=CC=CC=C1)Br.N1=C(C=CC2=CC=CC(=C12)O)O>>C(C1=CC=CC=C1)OC=1C=CC=C2C=CC(=NC12)O | 5 |
C1(CCC1)[C@@H](C)NC1=C2N(C=NC2=NC(=N1)C#N)CC1=CC=C(C=C1)C(F)(F)F.BrC=1C=C(N(C)C)C=CC1OC(F)(F)F>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.[F-].[Cs+].C12(CC3CC(CC(C1)C3)C2)P(CCCC)C23CC1CC(CC(C2)C1)C3>C1(CCC1)[C@@H](C)NC1=C2N(C(=NC2=NC(=N1)C#N)C1=C(C=CC(=C1)N(C)C)OC(F)(F)F)CC1=CC=C(C=C1)C(F)(F)F | 3 |
FC(C1=CC2=C(CC3N(S2(=O)=O)C3)C=C1)(F)F>C1CCCO1.CCN(CC)CC.C(O)CN>OCCNCC1NS(C2=C(C1)C=CC(=C2)C(F)(F)F)(=O)=O | 3 |
[I-].ClCC1=[NH+]C=CC=C1.C(#N)C=1C=C(C(=O)O)C=CC1.NC=1C(=C2C(=NC1)N(C=C2[C@H]2CC(N(CC2)C(=O)OC(C)(C)C)(C)C)C)C(F)(F)F>>C(#N)C=1C=C(C(=O)NC=2C(=C3C(=NC2)N(C=C3[C@H]3CC(N(CC3)C(=O)OC(C)(C)C)(C)C)C)C(F)(F)F)C=CC1 | 5 |
CC1=CC(=NC=C1)O[C@H](C(=O)OCC)C>>BrCC1=CC(=NC=C1)O[C@H](C(=O)OCC)C | 5 |
[Br-].[Br:2][C:3]1[CH:28]=[CH:27][C:6]([CH2:7][P+](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=[CH:5][CH:4]=1.[H-].[Na+].[Cl:31][C:32]1[CH:33]=[CH:34][C:35]2[CH:39]=[C:38]([S:40]([N:43]3[CH2:48][CH2:47][C:46](=O)[CH2:45][CH2:44]3)(=[O:42])=[O:41])[S:37][C:36]=2[CH:50]=1.[Na+].[Cl-]>O1CCCC1.C(O)C.C(OCC)(=O)C>[Br:2][C:3]1[CH:4... | 1 |
O1C=C(C=C1)C(=O)O.NC=1C(=C(C(=O)OC)C=CC1I)F>C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>FC1=C(C(=O)OC)C=CC(=C1NC(=O)C1=COC=C1)I | 3 |
[CH2:1]([S:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13](Cl)=[N:14][CH:15]=[N:16]2)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Br:20][C:21]1[C:26]([Cl:27])=[CH:25][C:24](B2OC(C)(C)C(C)(C)O2)=[C:23]([O:37][CH3:38])[CH:22]=1.C(=O)([O-])[O-].[K+].[K+].O1CCOCC1>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=... | 2 |
O1C(C1)CN1N=C(C=2CN(CCC21)C(C)=O)C2=CC=C(C=C2)C(F)(F)F.C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NOC2=C1C=CC=C2>>O1N=C(C2=C1C=CC=C2)N2CCN(CC2)CC(CN2N=C(C=1CN(CCC12)C(C)=O)C1=CC=C(C=C1)C(F)(F)F)O | 5 |
Br[C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[CH:5]=[C:4]([N+:11]([O-:13])=[O:12])[C:3]=1[N:14]=[N:15][C:16]1[CH:21]=[CH:20][C:19]([N:22]([CH2:25][CH3:26])[CH2:23][CH3:24])=[CH:18][C:17]=1[NH:27][C:28](=[O:30])[CH3:29].C([O-])(=O)C.[Na+].[CH:36]([NH2:38])=O.C(OC(=O)C)(=O)C>[Cu](Cl)Cl.C(OCCCC)(=O)C>[C:36]([C:2]1[CH:7]=[C:... | 1 |
Cl.O[C@@H]1C[C@H](NC1)C(=O)N.FC1=C(C(=O)O)C=CC(=C1)C1=NC=C(C=C1)OCC1CCN(CC1)CC1(CCC1)C(F)(F)F>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>FC1=C(C(=O)N2[C@@H](C[C@H](C2)O)C(=O)N)C=CC(=C1)C1=NC=C(C=C1)OCC1CCN(CC1)CC1(CCC1)C(F)(F)F | 3 |
N[C@H](C1=CC=C(C(=O)OC)C=C1)C1=CC=C(C=C1)Cl.C(Br)C1CO1>CCO[H].C(O)([O-])=O.[Na+]>ClC1=CC=C(C=C1)[C@H](N1CC(C1)O)C1=CC=C(C=C1)C(=O)OC | 3 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]([CH3:12])[C:4]2=[C:13]3[C:18](=[N:19][C:3]=12)[CH:17]=[CH:16][CH:15]=[CH:14]3.[C:20]([O:24][C:25](=[O:36])[NH:26][CH2:27][CH2:28][CH2:29][N:30]([CH2:32][CH2:33][CH2:34][NH2:35])[CH3:31])([CH3:23])([CH3:22])[CH3:21]>C(OCCO)C>[C:20]([O:24][C:25](=[O:36])[NH:26][CH2... | 1 |
C(C)OP(OCC)(=O)CP(=O)(OCC)OCC.C(C)N1N=C(C(=C1)C=O)OCC1=CC(=C(C=C1)OCC=1N=C(OC1C)C=1OC=CC1)OC>N(C)(C)C=O.[H-].[Na+]>C(C)N1N=C(C(=C1)/C=C/P(OCC)(OCC)=O)OCC1=CC(=C(C=C1)OCC=1N=C(OC1C)C=1OC=CC1)OC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC1=C(C=CC=C1)[C@H]1NCCC1>C1(=CC=NC=C1)N(C)C.ClCCl>BrC1=C(C=CC=C1)[C@H]1N(CCC1)C(=O)OC(C)(C)C | 3 |
FC1=CC=C(C=C1)C=1OC2=C(C1C(NC)=O)C=C(C=C2)C=2C(=CC(=C(C(=O)O)C2)OC)C.CC1=CC(=NO1)C1(CC1)N>>FC1=CC=C(C=C1)C=1OC2=C(C1C(=O)NC)C=C(C=C2)C2=C(C=C(C(=C2)C(NC2(CC2)C2=NOC(=C2)C)=O)OC)C | 5 |
N1(CCCCC1)C1CCN(CC1)C(=O)Cl.ClC=1C=C(C(=C(C(=O)NC=2SC3=C(N2)C=CC(=C3)C(F)(F)F)C1)O)C>C1CCCO1.C(C)(C)N(C(C)C)CC>Cl.N1(CCCCC1)C1CCN(CC1)C(=O)OC1=C(C=C(C=C1C(NC=1SC2=C(N1)C=CC(=C2)C(F)(F)F)=O)Cl)C | 3 |
BrC=1C2=C(SC1)C(=CS2)CCCCCCCCCCCCC>C1CCCO1.[Cu](Cl)Cl.C(C)(C)[N-]C(C)C.[Li+]>BrC=1C2=C(SC1C1=C(C3=C(S1)C(=CS3)CCCCCCCCCCCCC)Br)C(=CS2)CCCCCCCCCCCCC | 3 |
ClC=1C=C2C=CC(=CC2=CC1)N1N=C(C=C1C=1OC=CC1)C(F)(F)F>O.CC(=O)C.C(C)(C)O.[O-][Mn](=O)(=O)=O.[K+]>ClC=1C=C2C=CC(=CC2=CC1)N1N=C(C=C1C(=O)O)C(F)(F)F | 3 |
O=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)O.CNC(C)C\C=C\C=1C=NC=NC1>CCO[H]>O=C([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)O)O.CNC(C)C\C=C\C=1C=NC=NC1.CNC(C)C\C=C\C=1C=NC=NC1 | 3 |
CS(=O)(=O)Cl.C(C)(CC)NC=1C=C(C(=O)O)C=C(N1)O>ClCCl.CCN(CC)CC>COC(C1=CC(=NC(=C1)OS(=O)(=O)C)NC(C)CC)=O | 3 |
O1CCCCC1[O:7][CH2:8][CH2:9][CH:10]([C:12]1[CH:21]=[CH:20][C:15]([C:16]([O:18][CH3:19])=[O:17])=[CH:14][CH:13]=1)[CH3:11].C1(C)C=CC(S(O)(=O)=O)=CC=1>CO>[OH:7][CH2:8][CH2:9][CH:10]([C:12]1[CH:13]=[CH:14][C:15]([C:16]([O:18][CH3:19])=[O:17])=[CH:20][CH:21]=1)[CH3:11] | 1 |
C(C)OC(CBr)OCC.FC1=CC=C(C=C1)C1=C2C(=NC(=C1C1=CC=NC=C1)C1=CC=C(C=C1)F)NN=C2>[OH-].[K+].COCCOCCOC>C(C)OC(CN1N=C2N=C(C(=C(C2=C1)C1=CC=C(C=C1)F)C1=CC=NC=C1)C1=CC=C(C=C1)F)OCC.C(C)OC(CN1N=CC=2C1=NC(=C(C2C2=CC=C(C=C2)F)C2=CC=NC=C2)C2=CC=C(C=C2)F)OCC | 3 |
C(C)(C)(C)OC(=O)N1[C@@H](C[C@@H](C1)O)C(NC1CCC1)=O>ClCCl.C(=O)(C(F)(F)F)O>C1(CCC1)NC(=O)[C@H]1NC[C@H](C1)O | 3 |
ClCC1(COC1)C.ClC1=CC=C2C(N(C(NC2=C1)=O)CC1=CC=C(C=C1)OC(F)(F)F)=O>CC#N.CO[H].[H-].[Na+]>ClC1=CC=C2C(N(C(N(C2=C1)CC1(COC1)C)=O)CC1=CC=C(C=C1)OC(F)(F)F)=O | 3 |
[C:1]([CH2:5][C:6]([O:8][CH2:9][CH3:10])=[O:7])(=[O:4])[CH2:2][CH3:3].S([N:21]=[N+:22]=[N-])(C1C=CC(C)=CC=1)(=O)=O>>[N+:21](=[C:5]([C:1](=[O:4])[CH2:2][CH3:3])[C:6]([O:8][CH2:9][CH3:10])=[O:7])=[N-:22] | 1 |
BrCC=C(C)C>>OC1=CC(=CC2=C1C(CO2)=O)O.OC1=C(C(=CC2=C1C(CO2)=O)O)CC=C(C)C | 5 |
[CH3:1][O:2][C:3](=[O:45])[CH2:4][C@@H:5]([C:9]1[CH:14]=[CH:13][C:12]([O:15][CH2:16][C:17]2[CH2:44][CH2:43][CH2:42][C@@:19]3([CH2:23][C@H:22]([O:24][Si](C(C)(C)C)(C4C=CC=CC=4)C4C=CC=CC=4)[CH2:21][CH2:20]3)[CH:18]=2)=[CH:11][CH:10]=1)[C:6]#[C:7][CH3:8].[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O>O1CCCC1>[CH3:1][O:2][C:3](=[O:45])... | 1 |
CC=1C=C(C=O)C=CC1N1C=NC(=C1)C1=NC(=NC=C1C(F)(F)F)NC1CCN(CC1)S(=O)(=O)C>C1CCCO1.CO[H].CCN(CC)CC.C(C)(=O)O.C(#N)[BH3-].[Na+].CNC>CN(C)CC1=CC(=C(C=C1)N1C=NC(=C1)C1=NC(=NC=C1C(F)(F)F)NC1CCN(CC1)S(=O)(=O)C)C | 3 |
N1N=CC(=C1)C#N.BrC1C(CC1)C(=O)OCC1=CC=CC=C1>O.C1CCCO1.[H-].[Na+]>C(#N)C=1C=NN(C1)C1C(CC1)C(=O)OCC1=CC=CC=C1 | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][NH:10][CH2:11][C:12]2[CH:27]=[CH:26][C:15]([O:16][C:17]3[CH:25]=[CH:24][C:20]([C:21]([NH2:23])=[O:22])=[CH:19][N:18]=3)=[C:14]([O:28][CH3:29])[CH:13]=2)=[CH:4][CH:3]=1.[CH3:30][S:31]([OH:34])(=[O:33])=[O:32]>ClCCl.CO.ClCCl>[CH3:30][S:31]([OH:34])(=[O:33])=[O:32].[F:1][C:2]1[... | 1 |
OCCP(CCS(=S)C)(CCO)=O>>CC1=CC=C(C=C1)S(=O)(=O)OCCP(=O)(CCS(=S)C)CCOS(=O)(=O)C1=CC=C(C=C1)C | 5 |
C(C1=CC=CC=C1)OC1CC(C1)(O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C>CO[H].[HH].[Pd].C(=O)O>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OC1(CC(C1)O)C | 3 |
N1CC(C1)C(=O)O.C(=O)C=1C=C(C(=O)NC=2SC=C(C2C(=O)OCC)C2=CC=CC=C2)C=CC1>CO[H].C(#N)[BH3-].[Na+]>C(C)OC(=O)C1=C(SC=C1C1=CC=CC=C1)NC(=O)C=1C=C(CN2CC(C2)C(=O)O)C=CC1 | 3 |
N1CCC(CC1)NC=1C2=C(N=CN1)SC(=C2)CC(F)(F)F.[Si](C)(C)(C(C)(C)C)O[C@@H](CN1C(=CC2=CC(=CC=C12)CBr)C#N)CO[Si](C)(C)C(C)(C)C>ClCCl.C(C)(C)N(C(C)C)CC>FC(CC1=CC2=C(N=CN=C2NC2CCN(CC2)CC=2C=C3C=C(NC3=CC2)C#N)S1)(F)F | 3 |
[CH3:1][C@:2]12[CH2:10][CH2:9][C:8]3[C:11]4[CH:12]=[CH:13][C:14]([OH:19])=[CH:15][C:16]=4[CH2:17][CH2:18][C:7]=3[C:6]1=[CH:5][CH2:4][C:3]2=[O:20]>C1C=CC=CC=1.[H][H].C>[CH3:1][C@:2]12[CH2:10][CH2:9][C:8]3[C:11]4[CH:12]=[CH:13][C:14]([OH:19])=[CH:15][C:16]=4[CH2:17][CH2:18][C:7]=3[C@@H:6]1[CH2:5][CH2:4][C:3]2=[O:20] | 1 |
O.[C:2]1([CH3:11])[CH:7]=[CH:6][C:5]([S:8]([O-:10])=[O:9])=[CH:4][CH:3]=1.[Na+].Br[CH2:14][CH2:15][CH:16]1[O:20][CH2:19][CH2:18][O:17]1.N>CN(C=O)C>[CH2:19]1[O:20][CH:16]([CH2:15][CH2:14][S:8]([C:5]2[CH:6]=[CH:7][C:2]([CH3:11])=[CH:3][CH:4]=2)(=[O:10])=[O:9])[O:17][CH2:18]1 | 1 |
NC1=C(C=C(C=C1Br)C(F)(F)F)Br>>NC1=C(C=O)C=C(C=C1Br)C(F)(F)F | 5 |
[CH3:1][O:2][C:3]([C:5]1[O:6][C:7](/[CH:10]=[CH:11]/[C:12]2[CH:13]=[CH:14][CH:15]([CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH3:32])[C:16]3[C:20]=2[N:19]=[C:18]2[CH2:21][CH2:22][CH2:23][CH2:24][C:17]=32)=[CH:8][CH:9]=1)=[O:4]>C(O)C.[Pd]>[CH3:1][O:2][C:3]([C:5]1[O:6][C:7]([CH2:10][CH2:11][C:12]2[CH:13]=[C... | 1 |
[CH2:1]([C@H:5]1[CH2:10][CH2:9][C@H:8]([CH2:11][CH2:12]O)[CH2:7][CH2:6]1)[CH2:2][CH2:3][CH3:4].P(Br)(Br)[Br:15]>>[CH2:1]([C@H:5]1[CH2:10][CH2:9][C@H:8]([CH2:11][CH2:12][Br:15])[CH2:7][CH2:6]1)[CH2:2][CH2:3][CH3:4] | 1 |
C(NC(C)C)(C)C.C([Li])CCC.[CH3:13][O:14][C:15](=[O:27])[CH2:16][C:17]1[CH:22]=[CH:21][C:20]([S:23]([CH3:26])(=[O:25])=[O:24])=[CH:19][CH:18]=1.I[CH2:29][CH:30]1[CH2:34][CH2:33][CH2:32][CH2:31]1>O1CCCC1.CN1CCCN(C)C1=O>[CH3:13][O:14][C:15](=[O:27])[CH:16]([C:17]1[CH:18]=[CH:19][C:20]([S:23]([CH3:26])(=[O:24])=[O:25])=[CH:... | 1 |
[CH3:1][C:2]1([CH3:20])[C:10]2[C:5](=[CH:6][CH:7]=[C:8](OS(C(F)(F)F)(=O)=O)[CH:9]=2)[C:4](=[O:19])[CH2:3]1.[Cl:21][C:22]1[CH:27]=[CH:26][C:25](B(O)O)=[CH:24][CH:23]=1.C(=O)([O-])[O-].[Na+].[Na+]>C(COC)OC.O.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... | 1 |
COC1=CC=C(CN)C=C1.COC(C1=C(C=C(C=C1)F)CBr)=O>>FC=1C=C2CN(C(C2=CC1)=O)CC1=CC=C(C=C1)OC | 5 |
[N+](=O)([O-])C=1C=C(C=CC1)S(=O)(=O)Cl.Cl.C1NCC12CCC2>>[N+](=O)([O-])C=1C=C(C=CC1)S(=O)(=O)N1CC2(C1)CCC2 | 5 |
[OH-:1].C[N+:3]([CH3:6])(C)C.[Cl:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[CH2:14][C:15]#N.C=O>O1CCCC1>[Cl:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[CH:14]([CH2:15][OH:1])[C:6]#[N:3] | 1 |
N1=CC=C(C=C1)B(O)O.BrC1=NN2C(C=C(C=C2)NC(=O)C=2N(N=CC2C(=O)N2CCC2)C)=N1>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].[Pd](Cl)Cl.C1(=CC=CC=C1)P([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2].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.[Fe+2]>N1=CC=C(C=C1)C1=NN2C(C=C(C... | 3 |
[CH:1]1([NH:5][C:6]([NH:8][CH2:9][C:10]2[CH:36]=[C:35]([F:37])[CH:34]=[CH:33][C:11]=2[CH2:12][O:13][C:14]2[CH:19]=[C:18]([CH3:20])[N:17]([C:21]3[CH:22]=[C:23]([CH:28]=[CH:29][C:30]=3[CH3:31])[C:24]([O:26][CH3:27])=[O:25])[C:16](=[O:32])[CH:15]=2)=[O:7])[CH2:4][CH2:3][CH2:2]1.C1C(=O)N([Cl:45])C(=O)C1>C(O)(=O)C.ClC(Cl)C(... | 2 |
Br.BrCC=1C=NC=CC1.OC=1C=C2C(N(C(C2=CC1)=O)CC(=O)OC)=O>>O=C1N(C(C2=CC(=CC=C12)OCC=1C=NC=CC1)=O)CC(=O)OC | 5 |
Br[C:2]1[C:3]([CH3:10])=[C:4]([CH2:8][OH:9])[CH:5]=[N:6][CH:7]=1.[F:11][C:12]1[CH:21]=[C:20]2[C:15]([CH2:16][CH2:17][C:18](=[O:23])[N:19]2[CH3:22])=[CH:14][C:13]=1B1OC(C)(C)C(C)(C)O1>>[F:11][C:12]1[CH:21]=[C:20]2[C:15]([CH2:16][CH2:17][C:18](=[O:23])[N:19]2[CH3:22])=[CH:14][C:13]=1[C:2]1[CH:7]=[N:6][CH:5]=[C:4]([CH2:8]... | 2 |
CON(C(=O)C1CC(C1)C(F)(F)F)C.FC=1C=C(C=CC1OC(F)(F)F)[Mg]Br>C1CCCO1.[Cl-].[NH4+]>FC=1C=C(C=CC1OC(F)(F)F)C(=O)[C@@H]1C[C@H](C1)C(F)(F)F | 3 |
CI.O1CC12CCN(CC2)C(=O)OCC2=CC=CC=C2>O.C1CCCO1.CO[H].[H-].[Na+].[N-]=[N+]=[N-].[Na+].[Cl-].[NH4+]>N(=[N+]=[N-])CC1(CCN(CC1)C(=O)OCC1=CC=CC=C1)OC | 3 |
NC1=C(C(=O)C2=CC=CC=C2)C=C(C=C1)[N+](=O)[O-]>>C1(=CC=CC=C1)C1=NC=NC2=CC=C(C=C12)[N+](=O)[O-] | 5 |
CC=1C=C(C=C(C1)NC1=NC=CC(=N1)C(F)(F)F)C1=CN=C(S1)CO>>BrCC=1SC(=CN1)C=1C=C(C=C(C1)C)NC1=NC=CC(=N1)C(F)(F)F | 5 |
O=P(Cl)(Cl)[Cl:3].C(N(CC)CC)C.[C:13]([O:17][C:18]([N:20]1[CH2:32][C:31]2[S:30][C:29]3[N:28]=[CH:27][NH:26][C:25](=O)[C:24]=3[C:23]=2[CH2:22][CH2:21]1)=[O:19])([CH3:16])([CH3:15])[CH3:14].C(=O)(O)[O-].[Na+]>O>[C:13]([O:17][C:18]([N:20]1[CH2:32][C:31]2[S:30][C:29]3[N:28]=[CH:27][N:26]=[C:25]([Cl:3])[C:24]=3[C:23]=2[CH2:2... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C@H:8]([CH3:20])[C:9]([NH:11][C:12]2[S:13][C:14]([CH:17]([CH3:19])[CH3:18])=[CH:15][N:16]=2)=[O:10])=[CH:4][CH:3]=1.[C:21](OC(=O)C)(=[O:23])[CH3:22].O>N1C=CC=CC=1>[C:21]([NH:1][C:2]1[CH:7]=[CH:6][C:5]([C@H:8]([CH3:20])[C:9]([NH:11][C:12]2[S:13][C:14]([CH:17]([CH3:19])[CH3:18])=[CH:15][N... | 2 |
CN1C2C=CC(CCCCCN)=CC=2C(=O)N(CCC(O)=O)CC1=O.FC(F)(F)C(O)=O.[CH3:33][N:34]1[C:40]2[CH:41]=[CH:42][C:43]([CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][NH:50][C:51]([NH2:53])=[NH:52])=[CH:44][C:39]=2[C:38](=[O:54])[N:37]([CH2:55][CH2:56][C:57]([OH:59])=[O:58])[CH2:36][C:35]1=[O:60]>>[CH3:33][N:34]1[C:40]2[CH:41]=[CH:42][C:43](... | 1 |
[CH3:1][C:2]1[CH:10]=[C:6]([C:7]([OH:9])=O)[C:5]([OH:11])=[CH:4][CH:3]=1.[CH3:12][C:13]1[CH:19]=[CH:18][C:17]([C:20]([F:23])([F:22])[F:21])=[CH:16][C:14]=1[NH2:15]>>[OH:11][C:5]1[CH:4]=[CH:3][C:2]([CH3:1])=[CH:10][C:6]=1[C:7]([NH:15][C:14]1[CH:16]=[C:17]([C:20]([F:21])([F:22])[F:23])[CH:18]=[CH:19][C:13]=1[CH3:12])=[O:... | 1 |
C(CCC)S.CC1=CC=C(C=C1)S(=O)(=O)OC(C#N)C1=CC(=CC=C1)C(C1=CC=CC=C1)=O>O.CO[H].C[O-].[Na+].COCCOC>C(CCC)SC(C#N)C1=CC(=CC=C1)C(C1=CC=CC=C1)=O | 3 |
[F:1][C:2]1[C:10]2[O:9][C:8]([NH:11][C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=3[CH3:18])=[N:7][C:6]=2[CH:5]=[CH:4][C:3]=1[CH2:19][C:20]([OH:22])=O.[F:23][C@@H:24]1[CH2:28][NH:27][C@H:26]([CH2:29][O:30][C:31]2[CH:40]=[CH:39][C:34]([C:35]([O:37]C)=[O:36])=[CH:33][CH:32]=2)[CH2:25]1.CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C... | 2 |
CI.C1(CCC1)N1C=C(C=2C1=NC=C(C2)O)C#N>CC#N.ClCCl.C([O-])([O-])=O.[K+].[K+]>C1(CCC1)N1C=C(C=2C1=NC=C(C2)OC)C#N | 3 |
N[C@@H:2]([CH3:5])[CH2:3][OH:4].[NH2:6][CH:7]1[CH2:11][CH2:10][O:9][CH2:8]1.Cl.FC1C=[C:16]([C@@H:22]([C:24]2C=N[N:27]([CH3:29])[CH:28]=2)N)[CH:17]=[CH:18]C=1OC.Cl.[NH2:31][C@@H:32]([C:35]1[CH:40]=[CH:39][C:38]([F:41])=[C:37]([Cl:42])[CH:36]=1)[CH2:33][OH:34]>>[Cl:42][C:37]1[CH:36]=[C:35]([C@H:32]([NH:31][C:3]([C:2]2[CH... | 1 |
[Si]([O:8][CH2:9][C@@H:10]([N:19]1[C:24](=[O:25])[CH:23]=[C:22](I)[CH:21]=[N:20]1)[C:11]1[CH:16]=[CH:15][C:14]([Cl:17])=[C:13]([F:18])[CH:12]=1)(C(C)(C)C)(C)C.[CH3:27][S:28][C:29]1[N:34]=[C:33]([Sn](CCCC)(CCCC)CCCC)[CH:32]=[CH:31][N:30]=1>CN1C(=O)CCC1.C(OCC)(=O)C.[Cu]I.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=... | 1 |
FC(C=1C=C(C=CC1)B(O)O)(F)F.BrC1=CC=C(C=C1)[C@H]1[C@@H](C1)NCC(=O)N>CC#N.O.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC(C=1C=C(C=CC1)C1=CC=C(C=C1)[C@H]1[C@@H](C1)NCC(=O)N)(F)F | 3 |
C(#N)CN(C(OC(C)(C)C)=O)S(=O)(=O)C1=CC=C(C=C1)C=1N=NN(N1)CC1CCOCC1>ClCCl.C(=O)(C(F)(F)F)O>C(#N)CNS(=O)(=O)C1=CC=C(C=C1)C=1N=NN(N1)CC=1C=NC(=CC1)OC | 3 |
C(=C)[B-](F)(F)F.[K+].ClC=1C=C(N=NC1N1CCC(CC1)OC=1C=NC(=CC1)OC)C(=O)OC>C1(=CC=CC=C1)C.O.C(=O)([O-])[O-].[Cs+].[Cs+].[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>COC1=CC=C(C=N1)OC1CCN(CC1)C1=C(C=C(N=N1)C(=O)OC)C=C | 3 |
COC(C1=CC(=C(C=C1)Br)C)=O>N(C)(C)C=O.[Zn].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>COC(C1=CC(=C(C=C1)C#N)C)=O | 3 |
NC=1C=C(C(=NC1)C)NC(=O)C=1C=NN2C1SC(=C2)C=2C(=NC=CC2)OC.C(C)(C)N1[C@H](CCC1)CC(=O)[O-].[Li+]>C(=O)(C(F)(F)F)O.c1ccncc1.CCN=C=NCCCN(C)C>C(C)(C)N1[C@H](CCC1)CC(=O)NC=1C=C(C(=NC1)C)NC(=O)C=1C=NN2C1SC(=C2)C=2C(=NC=CC2)OC | 3 |
FC1=C(C=CC(=C1)F)I.CC1(CC1)[C@H]1C[C@@H]2C(=NOC2)CO1>>FC1=C(C=CC(=C1)F)[C@@]12NOC[C@@H]1C[C@@H](OC2)C2(CC2)C | 5 |
CCN(C(C)C)C(C)C.F[B-](F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2C=CC=CC=2N=N1.[Cl:32][C:33]1[CH:38]=[CH:37][C:36]([C:39]2([NH:42][C:43]3[N:48]=[C:47]([O:49][CH2:50][C:51]([F:54])([F:53])[F:52])[N:46]=[C:45]([NH:55][C:56]4[CH:64]=[CH:63][C:59]([C:60](O)=[O:61])=[CH:58][CH:57]=4)[N:44]=3)[CH2:41][CH2:40]2)=[CH:35][CH:34]=1.[NH2:65]... | 1 |
Cl.CN(C)CCCN=C=NCC.[NH:13]1[C:21]2[C:16](=[CH:17][C:18]([C:22]([OH:24])=O)=[CH:19][CH:20]=2)[CH:15]=[CH:14]1.Cl.[C:26]1(/[CH:32]=[CH:33]/[C:34]2[CH2:35][CH2:36][NH:37][CH2:38][CH:39]=2)[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1.O.ON1C2C=CC=CC=2N=N1.C(N(CC)CC)C>CN(C)C=O.O>[NH:13]1[C:21]2[C:16](=[CH:17][C:18]([C:22]([N:37]3... | 1 |
C1(CCCCC1)N.COC(CCl)OC>>COC(CNC1CCCCC1)OC | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:9](=[O:18])[NH:10][C:11]3([CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]3)[N:12]=2)=[CH:4][CH:3]=1.[Cu][C:20]#[N:21]>CN1C(=O)CCC1>[O:18]=[C:9]1[NH:10][C:11]2([CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]2)[N:12]=[C:8]1[C:5]1[CH:6]=[CH:7][C:2]([C:20]#[N:21])=[CH:3][CH:4]=1 | 2 |
FC1=CC=C2C(=NN(C2=C1)C)[Sn](CCCC)(CCCC)CCCC.C(C)(C)(C)NC(=O)C1=CN(C2=NC=C(N=C21)Br)COCC[Si](C)(C)C>[Cu]I.N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)(C)(C)NC(=O)C1=CN(C2=NC=C(N=C21)C2=NN(C1=CC(=CC=C21)F)C)COCC[Si](... | 3 |
Br[CH2:2][C:3]1[N:4]=[C:5]([O:19][CH2:20][CH2:21][CH3:22])[C:6]2[N:11]=[C:10]([C:12]3[CH:17]=[CH:16][CH:15]=[C:14]([F:18])[CH:13]=3)[O:9][C:7]=2[N:8]=1.[F:23][C:24]([F:35])([F:34])[C:25]1[CH:30]=[CH:29][C:28](B(O)O)=[CH:27][CH:26]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].C1(P(C2CCCCC2)C2CCCCC2)CCCCC1>C1(C)C=CC=CC=1>[F:18... | 1 |
C(C1=CC=CC=C1)N.C(C)OC(CC(CC1=C(C=CC(=C1)F)F)=O)=O>CCO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>C(C)OC(CC(CC1=C(C=CC(=C1)F)F)NCC1=CC=CC=C1)=O | 3 |
Cl.FC1(CNC1)F.ClC1=C(C=C(C(=O)O)C=C1)C(NC1=NC=C(C=C1C)C#CC1=CC=CC=C1)=O>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>ClC1=C(C(=O)NC2=NC=C(C=C2C)C#CC2=CC=CC=C2)C=C(C=C1)C(=O)N1CC(C1)(F)F | 3 |
ClC1=NC=CC2=C1N=C(N2C2=NC=C(C=C2)C(=O)OCC)C>CCO[H].[HH].[Pd].[O-2].[Mg+2]>C(C)OC(=O)C=1C=CC(=NC1)N1C(=NC=2C=NC=CC21)C | 3 |
ClC=1C=C(C(=O)OC)C=C(N1)Cl.OC=1C=NC(=NC1)N1CCN(CC1)C(=O)OC(C)(C)C>N(C)(C)C=O.Cl.C([O-])([O-])=O.[K+].[K+].C(O)([O-])=O.[Na+]>ClC1=CC(=CC(=N1)OC=1C=NC(=NC1)N1CCN(CC1)C(=O)OC(C)(C)C)C(=O)OC | 3 |
[CH2:1]([O:8][C:9](=[O:24])[C@@H:10]([CH2:19][CH2:20][C:21]([OH:23])=O)[NH:11][C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1.[C:47]1([NH:53][C:54]2[CH:59]=[CH:58][CH:57]=[CH:56][C:55]=2[NH2:60])[CH:52]=[CH:51][CH:50]=[CH:49][CH:48... | 2 |
[Cl:1][C:2]1[CH:3]=[N+:4]([O-:27])[CH:5]=[C:6]([Cl:26])[C:7]=1[CH2:8][C@@H:9]([C:11]1[CH:16]=[CH:15][C:14]([O:17][CH:18]([F:20])[F:19])=[C:13]([O:21][CH2:22][CH:23]2[CH2:25][CH2:24]2)[CH:12]=1)[OH:10].[C:28]([O:32][C:33]([NH:35][C:36]1[CH:44]=[C:43]2[C:39]([CH2:40][N:41]([CH2:46][C:47](O)=[O:48])[C:42]2=[O:45])=[CH:38]... | 1 |
C(C)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)C1=CC(=C(C=C1)Cl)CC1=CC=C(C=C1)CCO)COC(C)=O>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C>C(C)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1OC(C)=O)OC(C)=O)C1=CC(=C(C=C1)Cl)CC1=CC=C(C=C1)CC=O)COC(C)=O | 3 |
NC=1C(=NC2=CC=C(C=C2N1)F)OC>ClCCl.c1ccncc1.ClC(=O)OCC>FC=1C=C2N=C(C(=NC2=CC1)OC)NC(OCC)=O | 3 |
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