smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][C:2]([N:10]1[CH:14]=[C:13]([NH:15][C:16](=[O:22])[CH:17]([NH2:21])[CH2:18][CH2:19][CH3:20])[N:12]=[CH:11]1)([CH3:9])[CH2:3][N:4]1[CH2:8][CH2:7][CH2:6][CH2:5]1.[CH2:23]1[C:32]2[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=2)[CH2:26][CH2:25][C:24]1=O>>[CH3:1][C:2]([N:10]1[CH:14]=[C:13]([NH:15][C:16](=[O:22])[CH:17]([NH:2... | 1 |
Br[C:2]1[CH:7]=[C:6]([O:8][CH3:9])[CH:5]=[CH:4][N:3]=1.[F:10][C:11]1[CH:12]=[C:13](B(O)O)[CH:14]=[CH:15][CH:16]=1>ClCCl.[Pd](Cl)Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2].CCOC(C)=O>[F:10][C:11]1[CH:16]=[C:15]([C:2]2[CH:7]=[C:6]([O:8][CH3:9])[CH:5]=[CH:4][N:3]=2)[CH:14]=[CH... | 2 |
N1(C=NC=C1)C=1C=CC2=C(N=C(S2)C2=C(SC=3CN(CCC32)C(=O)OC(C)(C)C)NC(CCN(C(C)C)C(=O)OC(C)(C)C)=O)C1>ClCCl.Cl>Cl.Cl.N1(C=NC=C1)C=1C=CC2=C(N=C(S2)C2=C(SC=3CNCCC32)NC(CCNC(C)C)=O)C1 | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:13][CH2:12][N:11]([C:14]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)=[O:15])[CH2:10][CH2:9]2)[CH:5]=[CH:6][CH:7]=1.C(N(CC)CC)C.[C:29]1(B(O)O)[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>ClCCl.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[C:14]([N:11]1[CH2:10][CH2:9][N:8]([C:4]2[CH:3]=[C:2]([NH:1... | 1 |
C1(=CC=C(C=C1)S(=O)(=O)Cl)C.C(C#C)N>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>CC1=CC=C(C=C1)S(=O)(=O)NCC#C | 3 |
BrC1=CC=C(C=C1)C(CC1C(OC(OC1=O)(C)C)=O)=O.C(C1=CC=CC=C1)C=1OC2=C(C1C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C)C=CC=C2>>C(C1=CC=CC=C1)C=1OC2=C(C1C1=CC=C(C3=CC=C(C=C3)C(CC3C(OC(OC3=O)(C)C)=O)=O)C=C1)C=CC=C2 | 5 |
[Cl:1][C:2]1[N:3]=[CH:4][NH:5][C:6]=1[Cl:7].[OH-].[K+].Br[CH2:11][C:12]1[CH:25]=[CH:24][C:23]2[C:22](=[O:26])[C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[C:15](=[O:27])[C:14]=2[CH:13]=1.[I:28][CH3:29]>CN(C=O)C.C(#N)C>[I-:28].[CH3:29][N:3]1[C:2]([Cl:1])=[C:6]([Cl:7])[N+:5]([C:13]2[C:14]3[C:15](=[O:27])[C:16]4[C:21](=... | 1 |
C(NCC)C.[C:6]([O:10][C:11](=[O:39])[NH:12][CH:13]1[CH2:18][O:17][CH:16]([CH2:19][CH2:20][NH:21]C(OCC2C3C=CC=CC=3C3C2=CC=CC=3)=O)[O:15][CH2:14]1)([CH3:9])([CH3:8])[CH3:7]>C(#N)C>[C:6]([O:10][C:11](=[O:39])[NH:12][CH:13]1[CH2:18][O:17][CH:16]([CH2:19][CH2:20][NH2:21])[O:15][CH2:14]1)([CH3:9])([CH3:7])[CH3:8] | 2 |
CC=1N=CNC1.ClC1=NC(=NC(=C1)Cl)N[C@@H](C)C1=CC=C(C=C1)F>>ClC1=NC(=NC(=C1)N1C=NC(=C1)C)N[C@@H](C)C1=CC=C(C=C1)F | 5 |
BrCC(F)F.C(C)(=O)C1=CC2=C(S1)C=CC=C2C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O>N(C)(C)C=O.[F-].[Cs+]>C(C)(=O)C1=CC2=C(S1)C=CC=C2C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)OCC(F)F | 3 |
[O:1]1[CH2:3][C@H:2]1[C@@H:4]([NH:12][C:13](=[O:19])[O:14][C:15]([CH3:18])([CH3:17])[CH3:16])[CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.C(OCC)(=O)CC(OCC)=O.[O-:31][CH2:32][CH3:33].[Na+]>C(O)C>[O:31]=[C:32]1[O:1][C@H:2]([C@@H:4]([NH:12][C:13](=[O:19])[O:14][C:15]([CH3:18])([CH3:17])[CH3:16])[CH2:5][C:6]2[CH:7]=[C... | 1 |
C(C1=CC=CC=C1)OC=1C=C(C=CC1OCC1=CC=CC=C1)C=CC(C(CCCC)C)OC>CO[H].[HH].C(C)(=O)OCC.[Pd]>OC=1C=C(C=CC1O)CCC(C(CCCC)C)OC | 3 |
C([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C:18]3=[N:19][CH:20]=[N:21][C:22]([O:23][C:24]4[C:25]([CH3:30])=[N:26][CH:27]=[CH:28][CH:29]=4)=[C:17]3[CH:16]=[N:15]2)[CH2:10][CH2:9]1)=[O:7])(C)(C)C.ClC(O[CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)=O.C(N(CC)CC)C.O>FC(F)(F)C(O)=O.ClCCl>[CH2:35]([O:5][C:6](... | 1 |
BrC1=C(C=C(C=O)C=C1)F.N1(CCCCC1)C=1C=CC2=C(C=C(O2)B(O)O)C1>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].CCN(CC)CC.CCO[H]>FC=1C=C(C=O)C=CC1C=1OC2=C(C1)C=C(C=C2)N2CCCCC2 | 3 |
NC(C1=NN2C(CN(CCC2)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1)C#N>>NC(C(=O)N)C1=NN2C(CN(CCC2)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1 | 5 |
CC([CH:5]1[CH:10]([N:11]2[C:19]3[C:14](=[C:15]([C:26]([NH2:28])=[O:27])[CH:16]=[C:17]([C:20]4[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=4)[CH:18]=3)[CH:13]=[N:12]2)[CH2:9][CH2:8][CH2:7][N:6]1C([O-])=O)(C)C>C(O)(C(F)(F)F)=O.C(Cl)Cl>[C:20]1([C:17]2[CH:16]=[C:15]([C:26]([NH2:28])=[O:27])[C:14]3[CH:13]=[N:12][N:11]([CH:10]4[CH2... | 2 |
N1CCNCC1.BrC1=C(C=C(C=C1F)OCCOC)F>>FC1=C(C(=CC(=C1)OCCOC)F)N1CCNCC1 | 5 |
FC1=C(C(=O)O)C=CC(=C1)[N+](=O)[O-]>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.[Cl-].[NH4+].CCN=C=NCCCN(C)C>FC1=C(C(=O)N)C=CC(=C1)[N+](=O)[O-] | 3 |
ClC=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C1=CC=CC=2C(N(CCOC21)C(=O)OC(C)(C)C)CC(=O)OCC>CCO[H].[OH-].[Na+]>[Na+].ClC=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C1=CC=CC=2C(N(CCOC21)C(=O)OC(C)(C)C)CC(=O)[O-] | 3 |
[C:1]1([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[CH:6]=[CH:5][C:4]([C:7]2[C:8]([CH3:20])=[N:9][N:10]([C:13]3[CH:14]=[C:15]([OH:19])[CH:16]=[CH:17][CH:18]=3)[C:11]=2[CH3:12])=[CH:3][CH:2]=1.Br[C:28]1[CH:40]=[CH:39][C:38]2[C:37]3[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=3)[N:31]([C:41]3[CH:46]=[CH:45][CH:44]=[CH:43][N:... | 2 |
C(CCCC#C)(=O)O.O1CC1CCCCCCCCCCCC>O.Cl.C(CCC)[Li].CCCCCC.CN(P(=O)(N(C)C)N(C)C)C>OC(CC#CCCCC(=O)O)CCCCCCCCCCCC | 3 |
Cl.CS(=O)(=O)CCN1CCNCC1.COC1=C(C=C(C(=C1)F)Cl)[N+](=O)[O-]>C([O-])([O-])=O.[K+].[K+].CS(=O)C>ClC1=C(C=C(C(=C1)[N+](=O)[O-])OC)N1CCN(CC1)CCS(=O)(=O)C | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[C:2]1[C:10]([OH:12])=[O:11].OS(O)(=O)=O.[CH3:18]O>>[CH3:18][O:11][C:10]([C:2]1[NH:1][C:9]2[C:4]([CH:3]=1)=[CH:5][CH:6]=[CH:7][CH:8]=2)=[O:12] | 2 |
[CH3:1][CH:2]([CH3:5])[CH:3]=[CH2:4].[CH3:6][CH:7]([CH3:11])[CH2:8][CH:9]=[CH2:10]>>[CH3:1][CH:2]([CH3:5])[CH:3]=[CH2:4].[CH3:6][CH:7]([CH3:11])[CH2:8][CH:9]=[CH2:10] | 1 |
CC1=NC(=NC2=C1CCC2)N.ClC1N=CC=CN1S(=O)(=O)N=C=O>ClCCl>ClC1=NC=CC=C1S(=O)(=O)NC(=O)NC1=NC2=C(C(=N1)C)CCC2 | 3 |
NCCC1=CNC=N1.C(C)(C)(C)OC(=O)N[C@@H](CC(=O)N1C(SCC1)C(=O)O)CC1=C(C=C(C(=C1)F)F)F>>N1C=NC(=C1)CCNC(=O)C1SCCN1C(C[C@@H](CC1=C(C=C(C(=C1)F)F)F)NC(OC(C)(C)C)=O)=O | 5 |
[CH3:1][C:2]1[C:10]2[C:9](=[O:11])[NH:8][CH:7]=[N:6][C:5]=2[S:4][CH:3]=1.[Cl:12][S:13](O)(=[O:15])=[O:14].S(Cl)(Cl)=O>>[CH3:1][C:2]1[C:10]2[C:9](=[O:11])[NH:8][CH:7]=[N:6][C:5]=2[S:4][C:3]=1[S:13]([Cl:12])(=[O:15])=[O:14] | 1 |
N(=[N+]=[N-])[C@H]1CN([C@@H]2CC[C@H]1C2)CC2=CC=CC=C2>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3>C(C1=CC=CC=C1)N1[C@@H]2CC[C@H]([C@H](C1)N)C2 | 3 |
[Br-].C[Mg+].N1=CC=C(C2=CC=CN=C12)C=O>>N1=CC=C(C2=CC=CN=C12)C(C)O | 5 |
[C:1]([C:3]1[C@@H:8]([C:9]2[CH:14]=[CH:13][C:12]([C:15]#[N:16])=[CH:11][CH:10]=2)[N:7]2[N:17]=[C:18]([NH:20][CH2:21][C:22]([O:24]C(C)(C)C)=[O:23])[N:19]=[C:6]2[N:5]([C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([C:35]([F:38])([F:37])[F:36])[CH:30]=2)[C:4]=1[CH3:39])#[N:2].FC(F)(F)C(O)=O>ClCCl>[C:1]([C:3]1[C@@H:8]([C:9]2[CH:14]=... | 1 |
Cl.Cl[CH2:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:14][N:13]=[C:12]([C:15]3[CH:16]=[CH:17][C:18]([N:21]4[CH2:26][CH2:25][N:24]([CH:27]([CH3:29])[CH3:28])[CH2:23][CH2:22]4)=[N:19][CH:20]=3)[N:11]=2)=[CH:6][CH:5]=1.[NH:30]1[CH2:35][CH2:34][CH2:33][CH2:32][CH2:31]1>C(O)C>[CH:27]([N:24]1[CH2:23][CH2:22][N:21]([C:18]2[CH:17]=[C... | 1 |
OC1CCN(CC1)C.S1C(=NC2=C1C=CC=C2)C(O)C2=CC=CC=C2>>CN1CCC(CC1)OC(C=1SC2=C(N1)C=CC=C2)C2=CC=CC=C2 | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[C:13]([C:17]([NH2:19])=O)[CH:14]=2)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C1(C)C=CC(S(Cl)(=O)=O)=CC=1>N1C=CC=CC=1>[C:1]([O:5][C:6]([N:8]1[CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[C:13]([C:17]#[N:19])[CH:14]=2)[CH2:9]1)=[O:7])([CH3:4])([CH3:2])[CH3:3] | 1 |
[CH3:1][C:2]1([CH3:27])[C:11]([CH3:12])=[CH:10][C:9]2[N:8]=[CH:7][N:6]=[C:5]([N:13]3[CH2:19][C:18]4[CH:20]=[C:21](B(O)O)[CH:22]=[CH:23][C:17]=4[O:16][CH2:15][CH2:14]3)[C:4]=2[CH2:3]1.[NH2:28][C:29]1[C:34]([S:35]([NH:38][CH2:39][CH:40]2[CH2:45][CH2:44][N:43]([CH3:46])[CH2:42][CH2:41]2)(=[O:37])=[O:36])=[CH:33][C:32](Br)... | 1 |
FC1=C(C=CC=C1F)NC(=O)C1=CNC2=NC=C(C=C21)Br>C1(=CC=CC=C1)C.COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>FC1=C(C=CC=C1F)NC(=S)C1=CNC2=NC=C(C=C21)Br | 3 |
CC=1N=COC1C=O>C1CCCO1.C1(=CC=CC=C1)[Li].C(O)([O-])=O.[Na+]>CC=1N=COC1C(O)C1=CC=CC=C1 | 3 |
C(C)OC(CC(COC(C)(C)C)=O)=O>ClCCl.c1ccncc1.[Mg+2].[Cl-].[Cl-].C(C)(=O)OCC.C(C)(=O)Cl.CCCCCC>C(C)OC(C(C(COC(C)(C)C)=O)C(C)=O)=O | 3 |
C(C1=CC=CC=C1)OC=1C=C(C=C(C1)C1CC1)N1CC=2N=C(N=C(C2CC1)N1CCN(CC1)C(=O)OCC1=CC=CC=C1)OCCCN1CCOCC1>CO[H].[HH].[Pd].C(C)(=O)O>C(C)(=O)O.C(C)(=O)O.C1(CC1)C=1C=C(C=C(C1)N1CC=2N=C(N=C(C2CC1)N1CCNCC1)OCCCN1CCOCC1)O | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[C:11]1[N:15]([CH3:16])[N:14]=[CH:13][CH:12]=1)[C:5]([OH:7])=O.C1CN([P+](Br)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.C(N(C(C)C)CC)(C)C.Cl.[NH2:51][C@@H:52]([CH2:65][C:66]1[CH:71]=[CH:70][CH:69]=[CH:68][C:67]=1[C:72]([F:75])([F:74])[F:73])[CH2:53][N:54]1[C:62](=[O:63])[C:61]2[... | 1 |
C[Li].C([O:5][CH2:6][CH3:7])C.N1(CC(N2CCC(/C=C/C3C=CC(C(OC)=O)=CC=3)CC2)=O)CCOC[CH2:9]1.[Cl-].[NH4+].[C:37]([OH:42])(=[O:41])[C:38]([OH:40])=[O:39]>C(O)C.C(OCC)(=O)C.O1CCCC1>[C:37]([OH:42])(=[O:41])[C:38]([OH:40])=[O:39].[CH3:9][CH:6]([OH:5])[CH3:7] | 2 |
ClC1=CC2=C(OC(=C2C2=CC=CC=C2)C(=O)N)C(=C1)I>C1CCCO1.Cl.[OH-].[Na+].B>NCC1=C(C2=C(O1)C(=CC(=C2)Cl)I)C2=CC=CC=C2 | 3 |
[CH:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1B(O)O)=[O:2].Br[C:13]1[O:14][CH:15]=[CH:16][CH:17]=1.C(=O)([O-])[O-].[Na+].[Na+]>Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.C(#N)C>[O:14]1[CH:15]=[CH:16][CH:17]=[C:13]1[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][C:3]=1[CH:1]=[O:2] | 1 |
CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[Cl:25][C:26]1[CH:27]=[C:28]([CH:31]=[C:32]([O:34][C:35]2[C:40]([Cl:41])=[CH:39][CH:38]=[C:37]([CH2:42][NH:43][CH3:44])[C:36]=2[F:45])[CH:33]=1)[C:29]#[N:30].[NH:46]1[CH:50]=[CH:49][N:48]=[C:47]1[C:51]([OH:53])=O.C([O-])(O)=O.[Na+]>CN(C=O)C.C(OCC)(=O)C>[Cl:41][C:40... | 1 |
O1C2COCC21.C(C=C)[Mg]Br>>C(C=C)[C@@H]1[C@H](COC1)O | 5 |
[CH2:1]([O:4][C:5]1[C:10]([CH2:11][NH:12][C:13]2[C:18]([F:19])=[C:17]([O:20][CH3:21])[CH:16]=[C:15]([O:22][CH3:23])[C:14]=2[F:24])=[CH:9][N:8]=[C:7]2[N:25]([CH2:28][C:29]3[CH:34]=[CH:33][C:32]([O:35][CH3:36])=[CH:31][CH:30]=3)[N:26]=[CH:27][C:6]=12)[CH:2]=[CH2:3].C(N(CC)CC)C.[Cl:44][C:45](Cl)([O:47]C(=O)OC(Cl)(Cl)Cl)Cl... | 2 |
[C:1]([OH:10])(=O)[C:2]1[C:3](=[CH:5][CH:6]=[CH:7][CH:8]=1)[NH2:4].[CH3:11][NH2:12].[CH3:13][C:14]1[CH:21]=[C:20]([O:22][CH3:23])[CH:19]=[CH:18][C:15]=1[CH:16]=O.OC1[CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27][CH2:26]1.[C:38]1(=O)[CH2:42][CH2:41][CH2:40][CH2:39]1>>[CH3:11][N:12]1[C:1](=[O:10])[C:2]2[C:3](=[CH:5][CH:6... | 1 |
CC=1C=CC=2C(C3=CC=CC=C3N(C2C1C)CCCBr)=O>C1CCCO1.C(C)OCC.C[Li]>CC=1C=CC=2C(C3=CC=CC=C3N(C2C1C)CCCBr)=C | 3 |
BrCCCF.OC1=CC=C(C=C1)C=1N=C2N(C=CC=C2)C1>N(C)(C)C=O.C(Cl)(Cl)(Cl)[H].C([O-])([O-])=O.[K+].[K+]>FCCCOC1=CC=C(C=C1)C=1N=C2N(C=CC=C2)C1 | 3 |
COC1=CC=C(C=C1)S(=O)(=O)Cl.C(C)(C)(C)OC(C(C(C)C)N)=O>>C(C)(C)(C)OC(C(C(C)C)NS(=O)(=O)C1=CC=C(C=C1)OC)=O | 5 |
C1=CC=CC=2C=CN3C(C12)=NC1=C3C=CC=C1>C1CCCO1.BrN1C(CCC1=O)=O>BrC=1C=CC2=C(C1)N1C(C=3C=CC=CC3C=C1)=N2 | 3 |
CN1CCNCC1.FC1=C(C=C(C(=C1)[N+](=O)[O-])F)F>>FC1=C(C=C(C(=C1)[N+](=O)[O-])F)N1CCN(CC1)C | 5 |
NC1=C(C(=O)OCC)C=CC=C1[N+](=O)[O-]>CCO[H].[HH].[Pd]>NC1=C(C(=O)OCC)C=CC=C1N | 3 |
ClC=1C=CC(=C(C1)B(O)O)F.BrC=1C=C(C=NC1)NC(C(=O)N)C1=CC(=CC=C1)Cl>>ClC=1C=CC(=C(C1)C=1C=C(C=NC1)NC(C(=O)N)C1=CC(=CC=C1)Cl)F | 5 |
S1[CH:5]=[CH:4][C:3]([C:6]2[CH:7]=[C:8]3[C:14]([C:15]4[CH:16]=[C:17]([CH:38]=[CH:39][CH:40]=4)[CH2:18][NH:19][C:20]([C:22]4[C:23](=[O:37])[N:24]([CH2:28][C:29]5[CH:34]=[CH:33][C:32]([F:35])=[C:31]([F:36])[CH:30]=5)[CH:25]=[CH:26][CH:27]=4)=[O:21])=[CH:13][NH:12][C:9]3=[N:10][CH:11]=2)=[CH:2]1.[N:41]1C=CC=C(B(O)O)[CH:42... | 1 |
C(C1=CC=CC=C1)OC1=NC=CC2=C1C(=NN2C2(CCN(CC2)C(=O)OC(C)(C)C)CC#N)NC2=CC(=NC=C2)F>>FC1=NC=CC(=C1)NC1=NN(C2=C1C(NC=C2)=O)C2(CCNCC2)CC#N | 5 |
COC=1C(OC(=CC1NCCNC(OC(C)(C)C)=O)C(NC=1SC(=NN1)N1N=CC=C1C)=O)=O>Cl.O1CCOCC1>FC(C(=O)O)(F)F.NCCNC1=C(C(OC(=C1)C(=O)NC=1SC(=NN1)N1N=CC=C1C)=O)OC | 3 |
[NH:1](C(OC(C)(C)C)=O)[C@@H:2]([C:10]([NH:12][C@H:13]([C:18]([NH:20][C@H:21]([C:26]([NH2:28])=[O:27])[CH2:22][CH2:23][CH2:24][CH3:25])=[O:19])[CH2:14][CH:15]([CH3:17])[CH3:16])=[O:11])[CH2:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[ClH:36]>C(O)(=O)C>[NH2:1][C@@H:2]([C:10]([NH:12][C@H:13]([C:18]([NH:20][C@H:21]([C:26](... | 1 |
BrCC1CC1.O[C@H]1CN(CCC1)C1CCN(CC1)C(=O)OCC1=CC=CC=C1>O.C1CCCO1.[H-].[Na+]>C1(CC1)CO[C@H]1CN(CCC1)C1CCN(CC1)C(=O)OCC1=CC=CC=C1 | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC=1C(=CC(=C(C1)C1=CC2=C(N=C(N=C2)NC)N=C1C)C)F.FC(C(=O)O)(F)F.FC(C=1CNCC1)(F)F>C1CCCO1.C(C)(C)N(C(C)C)CC>FC1=C(C=C(C(=C1)C)C1=CC2=C(N=C(N=C2)NC)N=C1C)NC(=O)N1CC(=CC1)C(F)(F)F | 3 |
Cl.[Cl:2][C:3]1[CH:10]=[CH:9][C:6]([C:7]#[N:8])=[C:5]([NH:11][C:12]2[CH2:17][CH2:16][CH2:15][C:14](=[O:18])[CH:13]=2)[CH:4]=1.C([O-])([O-])=O.[K+].[K+]>O1CCCC1.S(C)C>[NH2:8][C:7]1[C:6]2[C:5]([N:11]=[C:12]3[C:13]=1[C:14](=[O:18])[CH2:15][CH2:16][CH2:17]3)=[CH:4][C:3]([Cl:2])=[CH:10][CH:9]=2 | 1 |
C(C)=O.N[C@@H](CC(C)C)C(=O)O>O.CO[H].Cl.C(#N)[BH3-].[Na+]>C(C)N([C@@H]([C@@H](C)CC)C(=O)O)CC | 3 |
N[C@H]1CN(CC1)C(=O)OC(C)(C)C.ClC=1C=C(C2=C(C=C(O2)C2=CC=CC=C2)C1)CN1N=C(C=C1C)C(=O)O>N(C)(C)C=O.O.ON1N=NC2=C1C=CC=C2.CCN=C=NCCCN(C)C.C(C)N1CCOCC1>ClC=1C=C(C2=C(C=C(O2)C2=CC=CC=C2)C1)CN1N=C(C=C1C)C(=O)N[C@H]1CN(CC1)C(=O)OC(C)(C)C | 3 |
C(OC(=O)[NH:7][C:8]1[CH:13]=[C:12]([CH3:14])[C:11]([C:15]([F:18])([F:17])[F:16])=[CH:10][C:9]=1[NH:19][C:20](=[O:38])[CH2:21][C:22]([C:24]1[CH:29]=[CH:28][CH:27]=[C:26]([C:30]2[C:31]([CH2:36][CH3:37])=[N:32][CH:33]=[CH:34][CH:35]=2)[CH:25]=1)=O)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH2:36]([C:31]1[C:30]([C:26]2[CH:25]=[C:2... | 1 |
[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[S:13][C:14]3[CH2:20][CH2:19][CH2:18][CH:17]([C:21]([O:23]CC)=[O:22])[C:15]=3[N:16]=2)=[CH:8][CH:7]=1.O.[OH-].[Li+]>O1CCCC1.O>[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:7]=[CH:8][C:9]([C:12]2[S:13][C:14]3[CH2:20][CH2:19][CH2:18][CH:17]([C:21]([OH:23])=[O:... | 2 |
C(C)NC(=O)NC=1SC2=C(N1)C=C(C=C2C2=NC=CC=C2)O>>C(C)NC(=O)NC=1SC2=C(N1)C=C(C=C2C2=NC=CC=C2)OS(=O)(=O)C(F)(F)F | 5 |
BrC=1C=NC(=NC1)C(=O)O>>C(C)(C)(C)OC(=O)C1=NC=C(C=N1)Br | 5 |
[O:1]=[C:2]1[C:7]2[C:8]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)=[C:9]([CH:11]=O)[NH:10][C:6]=2[CH2:5][CH2:4][NH:3]1.[Cl:19][C:20]1[CH:21]=[C:22]2[C:26](=[CH:27][CH:28]=1)[NH:25][C:24](=[O:29])[CH2:23]2>>[Cl:19][C:20]1[CH:21]=[C:22]2[C:26](=[CH:27][CH:28]=1)[NH:25][C:24](=[O:29])[C:23]2=[CH:11][C:9]1[NH:10][C:6]... | 1 |
[C:1]([O:5][C:6](=[O:36])[N:7]([CH2:16][C:17]1[CH:18]=[N:19][C:20]([CH2:34][OH:35])=[C:21]([O:24][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[C:28]([C:32]#[N:33])[CH:27]=2)[C:22]=1[CH3:23])[C:8]1[CH:13]=[CH:12][C:11]([C:14]#[N:15])=[CH:10][CH:9]=1)([CH3:4])([CH3:3])[CH3:2]>CO.[O-2].[O-2].[Mn+4]>[C:1]([O:5][C:6](=[O:36])[N:7]... | 1 |
C(C)(C)(C)OC(=O)C1=C(OC=2C=C3C(=NC2)N(C=C3)C(=O)OC(C)(C)C)C=C(C=C1)N1CCN(CC1)CC1CC=CCC1C1=CC=C(C=C1)Cl>ClCCl.Cl.O1CCOCC1>N1C=CC=2C1=NC=C(C2)OC2=C(C(=O)O)C=CC(=C2)N2CCN(CC2)CC2CC=CCC2C2=CC=C(C=C2)Cl | 3 |
FC=1C=NC(=NC1)CC1CN(CC1)C(=O)OC(C)(C)C>CO[H].ClCCl.Cl.O1CCOCC1>Cl.FC=1C=NC(=NC1)CC1CNCC1 | 3 |
[N+](=O)([O-])C=1C=C(N)C=CC1.O1CC(=CC2=CC=C(C=C12)O)C1=CC=C(C=C1)O>>[N+](=O)([O-])C=1C=C(C=CC1)N1COC2=C(C1)C=C1C=C(COC1=C2)C2=CC=C(C=C2)O | 5 |
Br[C:2]1[C:14]2[C:13]3[CH:12]=[C:11]([C:15]4[CH:16]=NC=[CH:19][CH:20]=4)[CH:10]=[CH:9][C:8]=3N=C[C:5]=2[N:4](C(OC(C)(C)C)=O)[N:3]=1.[C:28]([O-])([O-])=O.[K+].[K+].[CH3:34][C:35]1(C)C(C)(C)OB(C2C=NC=CC=2)[O:36]1.[CH3:49][N:50]([CH:52]=O)[CH3:51]>O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2... | 2 |
CC1(OC(=O)CC(=O)O1)C.OC1=C(C=C(C=O)C=C1)[N+](=O)[O-].C(CC)SC1=NC(=CC(N1)=O)N>O.C(CO)O>C(CC)SC=1NC(C2=C(N1)NC(CC2C2=CC(=C(C=C2)O)[N+](=O)[O-])=O)=O | 3 |
[CH2:1]([S:8][CH:9]([CH:27]([O:30][CH3:31])[O:28][CH3:29])[CH2:10][NH:11][C:12]([C:14]1[NH:15][C:16]2[C:21]([CH:22]=1)=[CH:20][C:19]([OH:23])=[CH:18][C:17]=2[N+:24]([O-:26])=[O:25])=[O:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.[C:39](Cl)(=[O:44])[C:40]([CH3:43])([CH3:42])[CH3:41]>O1CCCC1.C(OCC)(=O)C>[C:3... | 1 |
N1=C(C=NC=C1)C=1C=CC(=NC1)N.O1CCC(=CC1)C=1C(=NN(C1C)C(C(=O)[O-])C)C.[Li+]>C1CCCO1.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>O1CCC(=CC1)C=1C(=NN(C1C)C(C(=O)NC1=NC=C(C=C1)C1=NC=CN=C1)C)C | 3 |
[OH:1][C:2]([CH2:4][CH2:5][CH2:6][CH2:7][C@H:8]1[C@@H:16]2[C@@H:11]([NH:12][C:13]([NH:15]2)=[O:14])[CH2:10][S:9]1)=O.[H-].[H-].[H-].[H-].[Li+].[Al+3]>N1C=CC=CC=1>[OH:1][CH2:2][CH2:4][CH2:5][CH2:6][CH2:7][CH:8]1[CH:16]2[CH:11]([NH:12][C:13](=[O:14])[NH:15]2)[CH2:10][S:9]1 | 2 |
COC(=O)C1=CC=C(C=C1)CBr.O.Cl.N1CCC(CC1)=O>CC#N.C([O-])([O-])=O.[K+].[K+]>O=C1CCN(CC1)CC1=CC=C(C(=O)OC)C=C1 | 3 |
C(C(C)(C)C)I.NC=1OC[C@@]2(N1)C1=CC(=CC=C1OC1=NC=C(C=C12)Br)O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=C2C(=NC1)OC1=CC=C(C=C1[C@@]21N=C(OC1)N)OCC(C)(C)C | 3 |
FC1=CC=C(C=C1)C1C(=NNC1)C1=CC(=CC=C1)C(F)(F)F.CN1N=NC(=C1)S(=O)(=O)Cl>C1CCCO1.C1(=CC=NC=C1)N(C)C>FC1=CC=C(C=C1)C1C(=NN(C1)S(=O)(=O)C=1N=NN(C1)C)C1=CC(=CC=C1)C(F)(F)F | 3 |
FC(S(=O)(=O)OC1=CCC(CC1)OC)(F)F.C(C1=CC=CC=C1)OC=1N=NC(=CC1OCC1=CC=CC=C1)C#C>>C(C1=CC=CC=C1)OC=1N=NC(=CC1OCC1=CC=CC=C1)C#CC1=CCC(CC1)OC | 5 |
[CH3:1][C:2]1[C:7]2[N:8]=[C:9]([NH2:11])[S:10][C:6]=2[CH:5]=[CH:4][CH:3]=1.[C:12](N1C=CN=C1)([N:14]1[CH:18]=[CH:17][N:16]=[CH:15]1)=[S:13]>C(#N)C>[CH3:1][C:2]1[C:7]2[N:8]=[C:9]([NH:11][C:12]([N:14]3[CH:18]=[CH:17][N:16]=[CH:15]3)=[S:13])[S:10][C:6]=2[CH:5]=[CH:4][CH:3]=1 | 1 |
[NH2:1][C:2]1[C:7]2[NH:8][C:9](=[S:16])[N:10]([CH2:11][CH2:12][CH2:13][C:14]#[CH:15])[C:6]=2[CH:5]=[CH:4][N:3]=1.[Br:17][C:18]1[C:26](I)=[CH:25][C:21]2[O:22][CH2:23][O:24][C:20]=2[CH:19]=1.CC1C=CC2C=CC3C=CC(C)=NC=3C=2N=1.O.O(C(C)(C)C)[Na]>CN(C=O)C.[Cu]I>[Br:17][C:18]1[C:26]([S:16][C:9]2[N:10]([CH2:11][CH2:12][CH2:13][C... | 2 |
FC1=CC=C(C=C1)NC(OC1=CC=CC=C1)=O.Cl.NN1CCC=CC1>C(Cl)(Cl)(Cl)[H].CCN(CC)CC>FC1=CC=C(C=C1)NC(=O)NN1CCC=CC1 | 3 |
B.[Cl:2][C:3]1[CH:20]=[C:19]([I:21])[C:6]2[O:7][C:8]([C:16]([NH2:18])=O)=[C:9]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)[C:5]=2[CH:4]=1.Cl.[OH-].[Na+]>O1CCCC1>[NH2:18][CH2:16][C:8]1[O:7][C:6]2[C:19]([I:21])=[CH:20][C:3]([Cl:2])=[CH:4][C:5]=2[C:9]=1[C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=1 | 1 |
BrC1=NC=CC=C1.FC1=C(C=C(C=C1)C1=CC=NC2=NC(=CC=C12)C(F)(F)F)O>>FC1=C(C=C(C=C1)C1=C2C=CC(=NC2=NC=C1)C(F)(F)F)OC1=NC=CC=C1 | 3 |
BrC1=CC(=C(C(=O)O)C=C1)OC1CCCCC1>>BrC1=CC(=C(C=C1)CO)OC1CCCCC1 | 5 |
[N+]([NH:4][C:5]1[NH:10][C:9](=[O:11])[C:8]([CH2:12][C:13]2[CH:18]=[CH:17][N:16]([CH3:19])[C:15](=[O:20])[CH:14]=2)=[CH:7][N:6]=1)([O-])=O.[CH3:21][N:22]([CH2:24][C:25]1[O:26][C:27]([CH2:30][S:31][CH2:32][CH2:33]N)=[CH:28][CH:29]=1)[CH3:23]>C(O)C>[CH3:23][N:22]([CH2:24][C:25]1[O:26][C:27]([CH2:30][S:31][CH2:32][CH2:33]... | 1 |
NC1=CC=C(C=C1)C.C1(CCCC1)=O>C[Si](C)(C)C#N>CC1=CC=C(C=C1)NC1(CCCC1)C#N | 3 |
C(C(C)(C)C)(=O)Cl.C(C)(C)(C)OC(=O)N1CCC(CC1)CCN>O.C(C)(=O)OCC.C([O-])([O-])=O.[Na+].[Na+]>C(C(C)(C)C)(=O)NCCC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
C(C)(C)(C)OC(NC1=NC=CC(=N1)CF)=O>>FCC1=NC(=NC=C1)N | 5 |
CN1C=2N(C=3C(C1=O)=C(N(N3)CC3=CC=C(C=C3)C3=NC(=CC=C3)F)SC3=CC=CC=C3)[C@@H]3[C@H](N2)CCC3>>CN1C=2N(C=3C(C1=O)=C(N(N3)CC3=CC=C(C=C3)C3=NC(=CC=C3)F)S(=O)C3=CC=CC=C3)[C@@H]3[C@H](N2)CCC3 | 5 |
BrC1=C(C=CC(=C1)S(=O)(=O)C)F.CN1C(C(=CC(=C1)B1OC(C(O1)(C)C)(C)C)C)=O>CO[H].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].[F-].[Cs+]>FC1=C(C=C(C=C1)S(=O)(=O)C)C=1C=C(C(N(C1)C)=O)C | 3 |
C(C)(C)I.C(C)OC(CCCCCCN(C1=NC=CC=C1)C1=NC=CC(=C1)O)=O>>C(C)OC(CCCCCCN(C1=NC=CC=C1)C1=NC=CC(=C1)OC(C)C)=O | 5 |
C1(P(C2CCCCC2)C2CCCCC2)CCCCC1.B1(B2OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)[O:21]1.[C:38]([C:42]1[N:52]([C:53]([NH2:55])=[O:54])[C:45]2=[C:46]([Cl:51])[N:47]=[CH:48][C:49](Br)=[C:44]2[CH:43]=1)([CH3:41])([CH3:40])[CH3:39].CC([O-])=O.[K+].OO>O1CCOCC1.ClCCl.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)... | 2 |
[CH3:1][C:2]([C:4]1[CH:5]=[CH:6][C:7]([OH:11])=[CH:8][C:9]=1[OH:10])=O.Cl.[OH:13][NH2:14].C([O-])(=O)C.[Na+].C(O)C>O>[CH3:1]/[C:2](/[NH:14][OH:13])=[C:4]1/[CH:5]=[CH:6][C:7]([CH:8]=[C:9]/1[OH:10])=[O:11] | 1 |
N1CCC(C(=O)OC)CC1.C(C)OC(C1=C(N=C(C=C1C)Cl)C)=O>>COC(=O)C1CCN(CC1)C1=NC(=C(C(=O)OCC)C(=C1)C)C | 5 |
Cl.Cl.[C:3]([C:5]1([NH:12][C:13]([CH:15]([NH2:21])[CH2:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:14])[CH2:10][CH2:9][N:8]([CH3:11])[CH2:7][CH2:6]1)#[N:4].CN1CCOCC1.[N:29]1([C:35](Cl)=[O:36])[CH2:34][CH2:33][O:32][CH2:31][CH2:30]1>CN(C=O)C>[C:3]([C:5]1([NH:12][C:13]([CH:15]([NH:21][C:35]([N:29]2[CH2:34][CH2:33][O:32][CH... | 1 |
[Br-].N1=C(C=CC=C1)[Zn+].ClC=1N=C(C2=C(N1)N(C=C2I)COCC[Si](C)(C)C)Cl>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC=1N=C(C2=C(N1)N(C=C2C2=NC=CC=C2)COCC[Si](C)(C)C)Cl | 3 |
[S:1]1[CH:9]2[C:4]([CH2:5][NH:6][CH2:7][CH2:8]2)=[CH:3][C:2]1=[O:10].[CH3:11][C:12]1[CH:13]=[CH:14][C:15]([S:18]([OH:21])(=[O:20])=[O:19])=[CH:16][CH:17]=1.[C:22]([Si:26]([C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1)([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)Cl)([CH3:25])([CH3:24])[CH3:23].C(N(CC)CC)C>C(Cl)Cl>[S... | 1 |
ClCCOCCOCCOCCOC1=CC=C2C[C@H](N(CC2=C1)C([C@H](C(C)(C)C)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O)=O)C(N[C@@H]1CCCC2=CC=CC=C12)=O.C(C)(C)(C)S(=O)(=O)C=1C=C2C(=NC=NC2=CC1O)NC1=NNC(=C1C)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].[Na+]>C(C)(C)(C)S(=O)(=O)C=1C=C2C(=NC=NC2=CC1OCCOCCOCCOCCOC1=CC=C2C[C@H](N(CC2=C1)C([C@H](C(C)(C)C)NC(... | 3 |
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