smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC(C)C.ClC1=NC=C(C2=C(C=CC=C12)Cl)O>>ClC1=NC=C(C2=C(C=CC=C12)Cl)OCC | 5 |
C(C)(=O)OCCCl.N1N=C(C2=CC=CC=C12)/C=C/C1=C(C=CC=C1)NC(=S)N>>N1N=C(C2=CC=CC=C12)/C=C/C1=C(C=CC=C1)NC=1SCC(N1)=O | 5 |
C(C)(C)(C)OC(=O)N1C([C@@]2(C3=CC(=CC=C13)OC)[C@@H](C2)C2=CC=C1C(=NN(C1=C2)C(=O)OC(C)(C)C)I)=O.COC=1C(=NC2=CC=CC=C2C1)N>C1(=CC=CC=C1)C.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+]>C(C)(C)(C)OC(=O)N1C([C@@]2(C3=CC(=CC=C13)OC)[C@@H](C2)C2=CC=C1C(=NN(C1=C2)C(=O)OC(C)(C)C)NC2=NC1=CC=CC=C1C=C2OC)=O | 3 |
BrC=1C=CC(=NC1)CO>ClCCl.ClS(Cl)=O>BrC=1C=CC(=NC1)CCl | 3 |
BrC(C(=O)Cl)C.C(C1=CC=CC=C1)NCC(C(F)(F)F)O>>C(C1=CC=CC=C1)N(C(C(C)Br)=O)CC(C(F)(F)F)O | 5 |
ClC=1N=C(NC1C(=O)O)C1CC1.ClC1=C(C(=C(C=C1)CN)F)OC1=CC=CC2=CC=CC=C12>>ClC=1N=C(NC1C(=O)NCC1=C(C(=C(C=C1)Cl)OC1=CC=CC2=CC=CC=C12)F)C1CC1 | 5 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:9]=[C:10]([OH:12])[CH:11]=1)[C:5]([O:7][CH3:8])=[O:6].[F:13][C:14]1[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=1[CH2:16]Br.C(=O)([O-])[O-].[K+].[K+].CN(C=O)C>O>[F:13][C:14]1[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=1[CH2:16][O:1][C:2]1[CH:3]=[C:4]([CH:9]=[C:10]([OH:12])[CH:11]=1)[C:5]([O:7][CH3:8])=[O:6] | 2 |
[CH3:1][C:2]1[C:11]([NH:12][C:13]([C:15]2[C:20]([CH3:21])=[CH:19][CH:18]=[C:17]([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[N:16]=2)=[O:14])=[C:10]([CH3:28])[CH:9]=[CH:8][C:3]=1[C:4]([O:6]C)=[O:5].O.O[Li].O.[Na+].[Cl-]>C1COCC1.CO>[CH3:1][C:2]1[C:11]([NH:12][C:13]([C:15]2[C:20]([CH3:21])=[CH:19][CH:18]=[C:17]([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[N:16]=2)=[O:14])=[C:10]([CH3:28])[CH:9]=[CH:8][C:3]=1[C:4]([OH:6])=[O:5] | 2 |
Cl.OC1CNC1.ClC1=NC=CC(=N1)N1N=C(C(=C1)C=O)C>ClCCl.CCN(CC)CC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>ClC1=NC=CC(=N1)N1N=C(C(=C1)CN1CC(C1)O)C | 3 |
[CH2:1]([N:3]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][OH:17])[C:4]1[CH:9]=[CH:8][C:7]([Br:10])=[CH:6][CH:5]=1)[CH3:2].[O:18]1[CH:23]=[CH:22][CH2:21][CH2:20][CH2:19]1.O.C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.C(=O)([O-])O.[Na+]>C(Cl)(Cl)Cl>[CH2:1]([N:3]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][CH:19]1[CH2:20][CH2:21][CH2:22][CH2:23][O:18]1)[C:4]1[CH:9]=[CH:8][C:7]([Br:10])=[CH:6][CH:5]=1)[CH3:2] | 1 |
[C:1](Cl)(=[O:3])[CH3:2].C(=O)([O-])[O-].[K+].[K+].[F:11][C:12](=[C:17]([F:19])[F:18])[CH2:13][CH2:14][CH2:15][OH:16]>>[C:1]([O:16][CH2:15][CH2:14][CH2:13][C:12]([F:11])=[C:17]([F:19])[F:18])(=[O:3])[CH3:2] | 1 |
C(#N)C=1C=C2C(=CN=C(C2=CC1OC(C)C)OC[C@H]1NC(CC1)=O)C(=O)NCC(C)=O>C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.C(C)(C)N(C(C)C)CC.ClCCCl>CC1=CN=C(O1)C1=CN=C(C2=CC(=C(C=C12)C#N)OC(C)C)OC[C@H]1NC(CC1)=O | 3 |
C(C1=CC=CC=C1)N1C(C(=CC=C1)C(=O)N[C@H](C(=O)OC(C)(C)C)CCCCNC(=O)OC(C)(C)C)=O>O.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>NCCCC[C@@H](C(=O)O)NC(=O)C=1C(N(C=CC1)CC1=CC=CC=C1)=O.C(=O)(C(F)(F)F)O | 3 |
COC(=O)C=1OC(C(C(C1)O[Si](C)(C)C(C)(C)C)NC(C)=O)C(OCC(=O)OC)C1OC(OC1)(C)C>>C(C)(=O)NC1C(C=C(OC1C(C1OC(OC1)(C)C)OCC(=O)O)C(=O)O)O[Si](C)(C)C(C)(C)C | 5 |
OC1=C(C=O)C(=CC(=C1C)C)C.FC(/C=C/C(=O)OCC)(F)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>CC1=C2C=C(C(OC2=C(C(=C1)C)C)C(F)(F)F)C(=O)OCC | 3 |
ClC1=C(C=CC(=C1)C)NC(=O)CC(CC(=O)O)C1=NOC(=C1C1CC1)C1CC(C1)CC(CC)CC>>[Na+].ClC1=C(C=CC(=C1)C)NC(=O)CC(CC(=O)[O-])C1=NOC(=C1C1CC1)C1CC(C1)CC(CC)CC | 5 |
C(C=C)Br.NC=1C=C(C(=O)O)C=C(C1OC1=CC=CC=C1)S(N)(=O)=O>CCO[H]>C(C)OC(C1=CC(=C(C(=C1)S(N)(=O)=O)OC1=CC=CC=C1)NCC=C)=O | 3 |
ClC1=C(OC=2C=C(C=CC2)O)C=C(C(=C1)F)N1C(N(C(=CC1=O)C(F)(F)F)C)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].BrCC(=O)OC>ClC1=C(OC=2C=C(OCC(=O)OC)C=CC2)C=C(C(=C1)F)N1C(N(C(=CC1=O)C(F)(F)F)C)=O | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:11]=1[NH:10][N:9]=[C:8]2[CH2:12][CH2:13][C:14]([O:16]C)=[O:15].[OH-].[Na+]>O1CCCC1>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:11]=1[NH:10][N:9]=[C:8]2[CH2:12][CH2:13][C:14]([OH:16])=[O:15] | 1 |
C1(=CC=C(C=C1)S(=O)(=O)Cl)C.NC1=CC=C(C=C1)O>c1ccncc1.CC(=O)C>OC1=CC=C(C=C1)NS(=O)(=O)C1=CC=C(C=C1)C | 3 |
ClC1=CC2=C(NC(=C2)C(=O)NC2C(N(C3=CC=CC=C3C2)CCOC)=O)S1>ClCCl.Cl.O1CCOCC1>Cl.Cl.NC1C(NC2=CC=CN=C2C1)=O | 3 |
C(#N)C1=CC(=C(C=C1)[C@H]1NC(N(C(=C1C(=O)O)C)C1=CC(=CC=C1)C(F)(F)F)=O)[N+](=O)[O-]>>C(#N)C1=CC(=C(C=C1)[C@H]1NC(N(C(=C1C(=O)N)C)C1=CC(=CC=C1)C(F)(F)F)=O)[N+](=O)[O-] | 5 |
C=1(C(=CC=CC1)N)C1=CC=CC=C1>CN(C(C)=O)C>C1(=C(C=CC=C1)NC(CCl)=O)C1=CC=CC=C1 | 3 |
S(Cl)(Cl)=O.[N+:5]([C:8]1[CH:9]=[C:10]([N:14]2[C:18](=[O:19])[CH2:17][CH:16]([C:20]([OH:22])=[O:21])[CH2:15]2)[CH:11]=[CH:12][CH:13]=1)([O-:7])=[O:6].[CH3:23]O>>[N+:5]([C:8]1[CH:9]=[C:10]([N:14]2[C:18](=[O:19])[CH2:17][CH:16]([C:20]([O:22][CH3:23])=[O:21])[CH2:15]2)[CH:11]=[CH:12][CH:13]=1)([O-:7])=[O:6] | 2 |
[ClH:1].[N:2]1[C:11]2[CH:10]=[CH:9][CH:8]=[C:7]([C:12](O)=[O:13])[C:6]=2[CH:5]=[CH:4][CH:3]=1.C(Cl)(=O)C([Cl:18])=O>C(Cl)Cl>[ClH:18].[N:2]1[C:11]2[CH:10]=[CH:9][CH:8]=[C:7]([C:12]([Cl:1])=[O:13])[C:6]=2[CH:5]=[CH:4][CH:3]=1 | 2 |
CI.O1COC2=C1C=CC=C2N2CCN(CC2)CC[C@@H]2CC[C@H](CC2)NC(=O)C2(CC2)O>>O1COC2=C1C=CC=C2N2CCN(CC2)CC[C@@H]2CC[C@H](CC2)NC(=O)C2(CC2)OC | 5 |
[CH3:1][O:2][C:3](=[O:13])[C:4]1[CH:9]=[C:8]([CH3:10])[CH:7]=[C:6]([CH2:11]Br)[CH:5]=1.[C:14]([O-:17])(=[O:16])[CH3:15].[K+].O>C(O)(=O)C>[CH3:1][O:2][C:3](=[O:13])[C:4]1[CH:9]=[C:8]([CH3:10])[CH:7]=[C:6]([CH2:11][O:17][C:14](=[O:16])[CH3:15])[CH:5]=1 | 1 |
FC(C(=O)OC)(C(=O)OC)F.Cl.C1(CCCC1)C1=C(OCC2CNCC2)C=CC(=C1)F>O1CCOCC1.[Cl-].[NH4+].C[Al](C)C>C1(CCCC1)C1=C(OCC2CN(CC2)C(C(C(=O)OC)(F)F)=O)C=CC(=C1)F | 3 |
C1=C(C=CC2=CC=CC=C12)OC1=CC=C(C(=O)NC2=C(C#N)C=CC=C2)C=C1>>C1=C(C=CC2=CC=CC=C12)OC1=CC=C(C(=O)NC2=C(C=CC=C2)C2=NN=NN2)C=C1 | 5 |
CC=1C=C(C=CC1)B(O)O.BrC1=CC=C(C=C1)N1C(N(C2=C1C=NC=C2)C=2C=C(C=CC2)NC(OC(C)(C)C)=O)=O>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC=1C=C(C=CC1)C1=CC=C(C=C1)N1C(N(C2=C1C=NC=C2)C=2C=C(C=CC2)NC(OC(C)(C)C)=O)=O | 3 |
ClC(=O)OCCOC.NC1=CC=C(C(=O)O)C=C1>O.c1ccncc1.CC(=O)C>COCCOC(=O)NC1=CC=C(C(=O)O)C=C1 | 3 |
Br.Br[CH:3]([C:13]1[CH:14]=[C:15]2[C:20](=[CH:21][CH:22]=1)[N:19]=[CH:18][CH:17]=[CH:16]2)[C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH3:12])[N:7]=1)=[O:5].[C:23]([O-:26])(=[O:25])[CH3:24].[K+].C(=O)([O-])O.[Na+]>CN(C)C=O>[CH3:12][C:8]1[N:7]=[C:6]([C:4](=[O:5])[CH:3]([O:26][C:23](=[O:25])[CH3:24])[C:13]2[CH:14]=[C:15]3[C:20](=[CH:21][CH:22]=2)[N:19]=[CH:18][CH:17]=[CH:16]3)[CH:11]=[CH:10][CH:9]=1 | 1 |
C(C1=CC=CC=C1)OC1=C(NC2=CC=CC=C12)C(=O)OCC>C(C)(=O)OCC.[Pd].C1=CCCCC1>C(C)(=O)OC=1C=C2C=C(NC2=CC1)C(=O)OCC | 3 |
ClC1=NC(=NC(=N1)Cl)N[C@H]1[C@@H]([C@@H]([C@H](C1)CO)O)F>CCO[H].[HH].[Pd].C(C)(=O)[O-].[Na+]>F[C@@H]1[C@@H]([C@H](C[C@H]1NC1=NC=NC=N1)CO)O | 3 |
[C:1]([C:3]1[CH:8]=[C:7]([CH3:9])[CH:6]=[CH:5][C:4]=1[C:10]1[CH:15]=[C:14]([C:16]([N:18]2[CH2:22][CH2:21][CH2:20][CH2:19]2)=[O:17])[CH:13]=[C:12]([C:23](O)=[O:24])[CH:11]=1)#[N:2].Cl.CN(C)CCCN=C=NCC.ON1C2C=CC=CC=2N=N1.C(N(CC)C(C)C)(C)C.[F:57][C:58]([F:68])([F:67])[C:59]1[N:64]=[CH:63][C:62]([CH2:65][NH2:66])=[CH:61][CH:60]=1>CN(C)C1C=CN=CC=1.C(Cl)Cl>[C:1]([C:3]1[CH:8]=[C:7]([CH3:9])[CH:6]=[CH:5][C:4]=1[C:10]1[CH:15]=[C:14]([C:16]([N:18]2[CH2:19][CH2:20][CH2:21][CH2:22]2)=[O:17])[CH:13]=[C:12]([C:23]([NH:66][CH2:65][C:62]2[CH:63]=[N:64][C:59]([C:58]([F:68])([F:57])[F:67])=[CH:60][CH:61]=2)=[O:24])[CH:11]=1)#[N:2] | 1 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C:10]2[S:11][CH:12]=[CH:13][CH:14]=2)=[CH:6][C:5]=1[NH:15][C:16]([NH:18][CH2:19][CH:20]1[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1)=[O:17])([O-])=O>CO.[Pd]>[NH2:1][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[S:11][CH:12]=[CH:13][CH:14]=2)=[CH:6][C:5]=1[NH:15][C:16]([NH:18][CH2:19][CH:20]1[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1)=[O:17] | 1 |
CNC1=C(C=C(C(=O)C2(CCCCC2)CC(=O)O)C=C1)[N+](=O)[O-]>C1CCCO1.CO[H].C(=O)(C=1NC=CN1)C=1NC=CN1>COC(CC1(CCCCC1)C(C1=CC(=C(C=C1)NC)[N+](=O)[O-])=O)=O | 3 |
[N+](=O)([O-])CCC.ClC1=C(C=C(C=O)C=C1)OCC>>ClC1=C(C=C(C=C1)C=C(CC)[N+](=O)[O-])OCC | 5 |
[CH3:1][O:2][C:3]([N:5]1[CH2:10][CH:9]=[CH:8][C@H:7]2[S:11][C:12]([NH2:14])=[N:13][C@@H:6]12)=[O:4].C([O-])([O-])=O.[Na+].[Na+]>CS(C)=O>[CH3:1][O:2][C:3](=[O:4])[NH:5][CH2:10][CH:9]=[CH:8][C:7]1[S:11][C:12](=[NH:14])[NH:13][CH:6]=1 | 1 |
Br[C:2]1[C:3](=[O:14])[NH:4][CH:5]=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][N:9]=2)[CH:7]=1.C[O-:16].[Na+]>CO>[OH:16][C:2]1[C:3](=[O:14])[NH:4][CH:5]=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][N:9]=2)[CH:7]=1 | 1 |
[CH2:1]([NH:3][C:4](=[S:9])[C:5]([F:8])([F:7])[F:6])[CH3:2].[CH3:10][CH2:11][O:12][C:13](C(CBr)=O)=[O:14]>C1COCC1.O.C(Cl)Cl>[F:6][C:5]([F:8])([F:7])[C:4]1[S:9][CH:2]=[C:1]([C:13]([O:12][CH2:11][CH3:10])=[O:14])[N:3]=1 | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5](I)=[CH:4][CH:3]=1.[Li]CCCC.[O:14]=[C:15]1[CH2:20][CH2:19][N:18]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:17][CH2:16]1>O1CCCC1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:15]2([OH:14])[CH2:16][CH2:17][N:18]([C:21]([O:23][C:24]([CH3:26])([CH3:25])[CH3:27])=[O:22])[CH2:19][CH2:20]2)=[CH:4][CH:3]=1 | 1 |
BrC1=C2C=NNC2=CC=C1C(C)C>C1CCCO1.[H-].[Na+].C1(=CC=C(C=C1)S(=O)(=O)Cl)C>BrC1=C2C=NN(C2=CC=C1C(C)C)S(=O)(=O)C1=CC=C(C)C=C1 | 3 |
O1CC(CC1)S(=O)(=O)Cl.FC=1C=CC=C2C3=CC=CC(C[C@]4(C[C@H](CC4)N)C=4OC=C(COC12)N4)=C3>ClCCl.CCN(CC)CC>FC=1C=CC=C2C3=CC=CC(C[C@]4(C[C@H](CC4)NS(=O)(=O)C4COCC4)C=4OC=C(COC12)N4)=C3 | 3 |
ClC.OC(C#N)C1=CC(=CC=C1)OC1=CC=CC=C1.C(C)(C)C(C(=O)Cl)C1=CC=C(C=C1)OC(F)F>ClCCl.c1ccncc1>C(C)(C)C(C(=O)OC(C1=CC(=CC=C1)OC1=CC=CC=C1)C#N)C1=CC=C(C=C1)OC(F)F | 3 |
C(C1=CC=CC=C1)N1CC(CC1=O)C(=O)OC>O.CO[H].O[Li].O>C(C1=CC=CC=C1)N1CC(CC1=O)C(=O)O | 3 |
N[C@@H](C(=O)OCCOCN1C2=C(C=C1C(=O)OCC1=CC=CC=C1)OC=C2)C(C)C>>N[C@@H](C(=O)OCCOCN1C2=C(C=C1C(=O)O)OC=C2)C(C)C | 5 |
C(C)OC(=C)[Sn](CCCC)(CCCC)CCCC.ClC1=NC=C(C(=C1)N1C(C=C(C=C1C)OCC1=NC=C(C=C1F)F)=O)OC>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].O1CCOCC1>FC=1C(=NC=C(C1)F)COC1=CC(N(C(=C1)C)C1=CC(=NC=C1OC)C(=C)OCC)=O | 3 |
CN=C=O.OCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCC(=O)OCCCCCCCCC>ClCCl.CCN(CC)CC>CNC(=O)OCCCN(CCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCCCCCCC(=O)OCCCCCCCCC | 3 |
F[C:2]1[CH:8]=[CH:7][C:6]([N+:9]([O-:11])=[O:10])=[CH:5][C:3]=1[NH2:4].[CH3:12][NH2:13]>>[NH2:4][C:3]1[CH:5]=[C:6]([N+:9]([O-:11])=[O:10])[CH:7]=[CH:8][C:2]=1[CH2:12][NH2:13] | 2 |
[CH:1]([N:4]=[C:5]=[N:6][C:7]1[CH:8]=[N:9][CH:10]=[CH:11][CH:12]=1)([CH3:3])[CH3:2].C([N:17]=[C:18]=[N:19]C1C=NC=CC=1)(C)(C)C>>[C:18]([N:19]=[C:5]([NH:6][C:7]1[CH:8]=[N:9][CH:10]=[CH:11][CH:12]=1)[NH:4][CH:1]([CH3:3])[CH3:2])#[N:17] | 1 |
ClC1=CC(=C(C=C1NCC=1N=C2N(C=C(C=C2)C2CC2)C1)NC(=O)[C@@H]1[C@H](C1)C1=NC=CC(=N1)C)S(N)(=O)=O>CCO[H].C([O-])([O-])=O.[K+].[K+]>ClC1=CC2=C(NC(=NS2(=O)=O)[C@@H]2[C@H](C2)C2=NC=CC(=N2)C)C=C1NCC=1N=C2N(C=C(C=C2)C2CC2)C1 | 3 |
ClC(C(=O)C(Cl)(Cl)Cl)(Cl)Cl.C(C)[C@@H]1OC(CCCCCCCC=C[C@H]2[C@H]1C[C@H]1[C@@H]2O1)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl>Cl[C@H]1[C@@H]([C@@H]2[C@H]([C@@H](OC(CCCCCCCC=C2)=O)CC)C1)O.Cl[C@@H]1[C@H](C[C@H]2[C@@H](OC(CCCCCCCC=C[C@@H]21)=O)CC)O | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:12][CH2:11][CH:10]([N:13]([CH3:17])[C:14](=[O:16])[CH3:15])[CH2:9]2)=[CH:4][CH:3]=1.[C:18]([N:25]1[CH:29]=[CH:28]N=C1)(N1C=CN=C1)=[O:19].[N:30]1[CH:35]=[CH:34][CH:33]=[C:32]([O:36][C:37]2[CH:42]=CC(N)=[CH:39][CH:38]=2)[CH:31]=1>>[CH3:17][N:13]([CH:10]1[CH2:11][CH2:12][N:8]([C:5]2[CH:4]=[CH:3][C:2]([NH:1][C:18]([NH:25][C:29]3[CH:28]=[CH:42][C:37]([O:36][C:32]4[CH:31]=[N:30][CH:35]=[CH:34][CH:33]=4)=[CH:38][CH:39]=3)=[O:19])=[CH:7][CH:6]=2)[CH2:9]1)[C:14](=[O:16])[CH3:15] | 1 |
[Br:1][C:2]1[C:3]([C:8]2[S:9][C:10]([Cl:13])=[CH:11][CH:12]=2)=[N:4][NH:5][C:6]=1[CH3:7].[H-].[Na+].I[CH2:17][CH3:18].[Cl-].[NH4+]>CN(C)C=O>[Br:1][C:2]1[C:3]([C:8]2[S:9][C:10]([Cl:13])=[CH:11][CH:12]=2)=[N:4][N:5]([CH2:17][CH3:18])[C:6]=1[CH3:7] | 1 |
C(N)(=O)C1=NN(C(=C1)C)C1=CC=C(CC2=CC=C(C=C2)C2=CC=C(C=C2)C(=O)N2C[C@@H](N(CC2)C(=O)OC(C)(C)C)CO)C=C1>ClCCl.C(=O)(C(F)(F)F)O>OC[C@H]1CN(CCN1)C(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)CC1=CC=C(C=C1)N1N=C(C=C1C)C(=O)N | 3 |
CN1CCNCC1.NC1=C2C(=NC=N1)N(N=C2I)C2CCC(CC2)=O>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>NC1=C2C(=NC=N1)N(N=C2I)C2CCC(CC2)N2CCN(CC2)C(C)=O | 3 |
ClC1=CC=C(C=C1)S(=O)(=O)Cl.NC1=C(C=C2C(NC(C2=C1)=O)=O)OC1=C(C=C(C=C1)CC(=O)OC)Cl>C1(=NC(=CC=C1)C)C.ClCCl>ClC=1C=C(C=CC1OC=1C=C2C(NC(C2=CC1NS(=O)(=O)C1=CC=C(C=C1)Cl)=O)=O)CC(=O)OC | 3 |
[CH2:1]([NH:7][C:8](=[O:33])[NH:9][C:10]1[CH:15]=[CH:14][C:13]([S:16]([NH:19][C:20]2[CH:25]=[CH:24][C:23]([N:26]3[CH2:31][CH2:30][C:29](=O)[CH2:28][CH2:27]3)=[CH:22][CH:21]=2)(=[O:18])=[O:17])=[CH:12][CH:11]=1)[CH2:2][CH2:3][CH2:4][CH2:5][CH3:6].[OH:34][C@@H:35]([CH2:48][NH2:49])[CH2:36][O:37][C:38]1[C:46]2[NH:45][C:44](=[O:47])[NH:43][C:42]=2[CH:41]=[CH:40][CH:39]=1>>[CH2:1]([NH:7][C:8]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([S:16]([NH:19][C:20]2[CH:25]=[CH:24][C:23]([N:26]3[CH2:27][CH2:28][CH:29]([NH:49][CH2:48][C@H:35]([OH:34])[CH2:36][O:37][C:38]4[C:46]5[NH:45][C:44](=[O:47])[NH:43][C:42]=5[CH:41]=[CH:40][CH:39]=4)[CH2:30][CH2:31]3)=[CH:22][CH:21]=2)(=[O:17])=[O:18])=[CH:12][CH:11]=1)=[O:33])[CH2:2][CH2:3][CH2:4][CH2:5][CH3:6] | 1 |
NC1=C(C(=O)OC)C=C(N=C1C1=CC=C(C=C1)C(=O)OC(C)C)Br>>N(=[N+]=[N-])C1=C(C(=O)OC)C=C(N=C1C1=CC=C(C=C1)C(=O)OC(C)C)Br | 5 |
COC1=CC=C(C=C1)CCCCN=[N+]=[N-]>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3>COC1=CC=C(C=C1)CCCCN | 3 |
C([N:4]1[C:12]2[C:7](=[CH:8][C:9]([C:13](Cl)=[O:14])=[CH:10][CH:11]=2)[C:6]([C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][CH:17]=2)=[N:5]1)(=O)C.[NH2:23][CH2:24][C:25]1[CH:26]=[N:27][CH:28]=[CH:29][CH:30]=1>N1C=CC=CC=1>[F:22][C:19]1[CH:18]=[CH:17][C:16]([C:6]2[C:7]3[C:12](=[CH:11][CH:10]=[C:9]([C:13]([NH:23][CH2:24][C:25]4[CH:26]=[N:27][CH:28]=[CH:29][CH:30]=4)=[O:14])[CH:8]=3)[NH:4][N:5]=2)=[CH:21][CH:20]=1 | 1 |
[C:1]([CH:8]([C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)[O:9][C:10]1[CH:15]=[CH:14][C:13]([CH2:16][N:17]2[C:21]3=[N:22][C:23]([C:27]([OH:29])=[O:28])=[CH:24][C:25]([CH3:26])=[C:20]3[N:19]=[C:18]2[CH2:30][CH3:31])=[CH:12][C:11]=1[CH2:32][CH2:33][CH3:34])([O:3]C(C)(C)C)=[O:2].C(O)(C(F)(F)F)=O>C(Cl)(Cl)Cl>[C:1]([CH:8]([C:35]1[CH:36]=[CH:37][CH:38]=[CH:39][CH:40]=1)[O:9][C:10]1[CH:15]=[CH:14][C:13]([CH2:16][N:17]2[C:21]3=[N:22][C:23]([C:27]([OH:29])=[O:28])=[CH:24][C:25]([CH3:26])=[C:20]3[N:19]=[C:18]2[CH2:30][CH3:31])=[CH:12][C:11]=1[CH2:32][CH2:33][CH3:34])([OH:3])=[O:2] | 1 |
[CH3:1][O:2][C:3]1[C:12]([O:13][CH3:14])=[CH:11][C:6]2[CH:7]([C:9]#[N:10])[CH2:8][C:5]=2[CH:4]=1.N>[Ni].CO>[CH3:1][O:2][C:3]1[C:12]([O:13][CH3:14])=[CH:11][C:6]2[CH:7]([CH2:9][NH2:10])[CH2:8][C:5]=2[CH:4]=1 | 1 |
[F:1][CH:2]([C:8](=O)C1C=CC=CC=1)[C:3](OCC)=[O:4].[C:16]1([NH2:23])[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=1[NH2:22].C(O)(=O)C>C(O)C>[F:1][C:2]1[C:3](=[O:4])[N:23]=[C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][C:17]2=[N:22][CH:8]=1 | 1 |
C1=CC=C(C=C1)COC(=O)N[C@@H](C2=CC=CC=C2)C(=O)O>CC#N.ClCCl.C1CCNC1.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>O=C([C@H](C1=CC=CC=C1)NC(OCC1=CC=CC=C1)=O)N1CCCC1 | 3 |
Cl.CN(C)CCCN=C=NCC.[C:13]([O:17][C:18]([N:20]1[C:24]([CH2:25][CH2:26][CH2:27][CH2:28][C:29]([OH:31])=O)=[CH:23][N:22]=[CH:21]1)=[O:19])([CH3:16])([CH3:15])[CH3:14].[CH2:32]1[C:40]2[C:35](=[CH:36][CH:37]=[CH:38][CH:39]=2)[CH2:34][CH:33]1[NH:41][C:42]1[N:43]=[CH:44][C:45]2[CH2:51][NH:50][CH2:49][CH2:48][C:46]=2[N:47]=1.ON1C2C=CC=CC=2N=N1.C(N(CC)CC)C>ClCCl>[CH2:32]1[C:40]2[C:35](=[CH:36][CH:37]=[CH:38][CH:39]=2)[CH2:34][CH:33]1[NH:41][C:42]1[N:43]=[CH:44][C:45]2[CH2:51][N:50]([C:29](=[O:31])[CH2:28][CH2:27][CH2:26][CH2:25][C:24]3[N:20]([C:18]([O:17][C:13]([CH3:14])([CH3:15])[CH3:16])=[O:19])[CH:21]=[N:22][CH:23]=3)[CH2:49][CH2:48][C:46]=2[N:47]=1 | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:9]=[C:10]([N+:12]([O-])=O)[CH:11]=1)[C:6]([OH:8])=[O:7]>C(O)C>[NH2:12][C:10]1[CH:9]=[C:5]([CH:4]=[C:3]([O:2][CH3:1])[CH:11]=1)[C:6]([OH:8])=[O:7] | 1 |
OC1=C(C=O)C=CC(=C1C)OCOC>>COCOC=1C(=C(C(=CC1)O)O)C | 5 |
C(C)(C)(C)OC(=O)N1CC(CCC1)OC1=C(C=C(C=C1)NC(C1=CC=C(C=C1)F)=O)C=1N(N=CC1Br)C>>BrC1=C(N(N=C1)C)C=1C=C(C=CC1OC1CNCCC1)NC(C1=CC=C(C=C1)F)=O | 5 |
[C:1]([CH:3]([NH:12][C:13]([C@@H:15]1[CH2:20][CH2:19][CH2:18][CH2:17][C@H:16]1[C:21]([OH:23])=O)=[O:14])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[O:10][CH3:11])#[N:2].[CH3:24][N:25]1[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]1.C(N(CC)C(C)C)(C)C.ON1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC>CN1CCCC1=O>[C:1]([CH:3]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[O:10][CH3:11])[NH:12][C:13]([C@@H:15]1[CH2:20][CH2:19][CH2:18][CH2:17][C@H:16]1[C:21]([N:28]1[CH2:29][CH2:30][N:25]([CH3:24])[CH2:26][CH2:27]1)=[O:23])=[O:14])#[N:2] | 2 |
[CH3:1][C:2]1[N:3]=[CH:4][C:5]([N:8]2[CH2:13][CH2:12][CH:11]([OH:14])[CH2:10][CH2:9]2)=[N:6][CH:7]=1.CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.[O-]S([O-])(=S)=O.[Na+].[Na+].C([O-])(O)=O.[Na+]>ClCCl>[CH3:1][C:2]1[N:3]=[CH:4][C:5]([N:8]2[CH2:9][CH2:10][C:11](=[O:14])[CH2:12][CH2:13]2)=[N:6][CH:7]=1 | 1 |
N1N=CC=C1.CN=C=O.ClC=1C=C(C=CC1S(=O)(=O)C)[C@H](C(=O)NC1=NNC=C1)CC1CCCC1>>CNC(=O)N1N=C(C=C1)NC([C@H](CC1CCCC1)C1=CC(=C(C=C1)S(=O)(=O)C)Cl)=O | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)=NN.BrC1=CC(=C(C(=C1)F)F)F>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.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]>FC=1C=C(C=C(C1F)F)NN=C(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
Cl.NCC(=O)N1CSC[C@H]1C#N.CC1CN(C1)C=1C=C2C(=CC=NC2=CC1)C(=O)O>CC#N.CCN(CC)CC.C(C)(=O)OCC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(#N)[C@H]1N(CSC1)C(CNC(=O)C1=CC=NC2=CC=C(C=C12)N1CC(C1)C)=O | 3 |
FC(CO)(F)F.ClC1=NC2=CC=C(C=C2C(=C1C1=CC=CC=C1)Cl)C(O)(C=1C=NC(=CC1)C(F)(F)F)C1=CN=CN1C>C1(=CC=CC=C1)C.C(C)(=O)OCC.[H-].[Na+]>ClC1=C(C(=NC2=CC=C(C=C12)C(O)(C=1C=NC(=CC1)C(F)(F)F)C1=CN=CN1C)OCC(F)(F)F)C1=CC=CC=C1 | 3 |
C(C)(=O)OC(C)=O.NC1CCN(CC1)CC=1C=CN2N=CN=C(C21)NC=2C=C1C=NN(C1=CC2)CC2=CC(=CC=C2)F>CO[H].C([O-])([O-])=O.[K+].[K+]>FC=1C=C(CN2N=CC3=CC(=CC=C23)NC2=NC=NN3C2=C(C=C3)CN3CCC(CC3)NC(C)=O)C=CC1 | 3 |
BrC1=CC(=C(C=C1)C(C)=N[S@](=O)C(C)(C)C)C>C1CCCO1.C(C)(CC)[BH-](C(C)CC)C(C)CC.[Li+]>BrC1=CC(=C(C=C1)[C@H](C)N[S@](=O)C(C)(C)C)C | 3 |
[N-]=[N+]=C.OC(CC=C)[C@@H]1CN(CC1)C(=O)OC(C)(C)C>C1CCCO1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C>C(C)(C)(C)OC(=O)N1C[C@H](CC1)C(CC1CC1)O | 3 |
CN1N=CC=C1S(=O)(=O)Cl.ClC1=CC=C(CNC=2C=C(C(=O)NC(C)C)C=CC2)C=C1>ClCCl.C(C)(C)N(C(C)C)CC>ClC1=CC=C(CN(C=2C=C(C(=O)NC(C)C)C=CC2)S(=O)(=O)C=2N(N=CC2)C)C=C1 | 3 |
O1C=C(C=C1)B(O)O.FC1=NC(=CC=C1N\C=C\1/C(NC(C2=CC=C(C=C12)I)=O)=O)N1CCN(CC1)C>>FC1=NC(=CC=C1N\C=C\1/C(NC(C2=CC=C(C=C12)C1=COC=C1)=O)=O)N1CCN(CC1)C | 5 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][C:10]([F:22])([F:21])[C:11]([F:20])([F:19])[C:12]([F:18])([F:17])[C:13]([F:16])([F:15])[F:14].[P:23]([O:30]CC)([O:27][CH2:28][CH3:29])[O:24][CH2:25][CH3:26]>>[CH2:25]([O:24][P:23]([CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][C:10]([F:22])([F:21])[C:11]([F:20])([F:19])[C:12]([F:18])([F:17])[C:13]([F:16])([F:15])[F:14])([O:27][CH2:28][CH3:29])=[O:30])[CH3:26] | 1 |
BrC1=CC2=C(SC(=C2)C=O)C=C1OC.[Cl-].C1(=C(C(=CC(=C1)C)C)N1N=C2[N+](=C1)CCC2)C>CC#N.C1(=CC=CC=C1)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>BrC1=CC2=C(SC(=C2)C(CCC#N)=O)C=C1OC | 3 |
FCC(=O)OCC.BrC1=C(C(=CC=C1)C)F>C1CCCO1.C(CCC)[Li]>FCC(=O)C1=C(C(=CC=C1)C)F | 3 |
N1(CCNCC1)C(=O)C=1NC2=CC(=CC=C2C1)C1=NC2=CC=NC=C2C(=C1)NCCCN1CCCCC1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)N1CCN(CC1)C(=O)C=1NC2=CC(=CC=C2C1)C1=NC2=CC=NC=C2C(=C1)NCCCN1CCCCC1 | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1B(O)O.Cl[C:13]1[CH:14]=[C:15]([CH:21]=[CH:22][N:23]=1)[C:16]([O:18][CH2:19][CH3:20])=[O:17]>>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:13]1[CH:14]=[C:15]([CH:21]=[CH:22][N:23]=1)[C:16]([O:18][CH2:19][CH3:20])=[O:17] | 1 |
[C:1]1(=O)[NH:6][CH2:5][C:4](=O)[N:3]2[CH2:8][CH2:9][CH2:10][CH:2]12.[H-].[H-].[H-].[H-].[Li+].[Al+3].C(Cl)Cl.CO>C1COCC1>[CH2:1]1[NH:6][CH2:5][CH2:4][N:3]2[CH2:8][CH2:9][CH2:10][CH:2]12 | 2 |
[CH2:1]([C:4]1[C:5]([OH:20])=[C:6]([CH:10]=[C:11]([C:13]2[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=2)[CH:12]=1)[C:7]([OH:9])=[O:8])[CH:2]=[CH2:3].[OH-].[K+]>O>[CH:1]([C:4]1[C:5]([OH:20])=[C:6]([CH:10]=[C:11]([C:13]2[CH:14]=[CH:15][C:16]([F:19])=[CH:17][CH:18]=2)[CH:12]=1)[C:7]([OH:9])=[O:8])=[CH:2][CH3:3] | 1 |
[I-].C(CCCCC)OC1=NSN=C1C=1C=[N+](C=CC1)C>>CCCCCCOC=1C(=NSN1)C2=CCCN(C2)C | 5 |
C1(CC1)N(C(=O)[C@H]1CN(CCO1)C(=O)OC(C)(C)C)C(C)C1=CC2=C(C=CO2)C(=C1)OCCCOC>>C1(CC1)N(C(=O)[C@H]1CNCCO1)[C@H](C)C1=CC2=C(C=CO2)C(=C1)OCCCOC.C1(CC1)N(C(=O)[C@H]1CNCCO1)[C@@H](C)C1=CC2=C(C=CO2)C(=C1)OCCCOC | 5 |
N1CCCC2CCCCC12.[N+](=O)([O-])C=1C=C(C=CC1)C1=CC=C(O1)C(=O)O>>[N+](=O)([O-])C=1C=C(C=CC1)C1=CC=C(O1)C(=O)N1CCC[C@@H]2CCCC[C@@H]12 | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:11]([S:14][C:15]2[CH:20]=[CH:19][C:18]([CH3:21])=[CH:17][CH:16]=2)[C:12]#[N:13])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].C([Li])CCC.[C:27]([C:30]1[CH:31]=[C:32]([CH:35]=[CH:36][CH:37]=1)[CH2:33]Br)([OH:29])=[O:28]>O1CCCC1.CCCCCC>[C:12]([C:11]([C:5]1[CH:6]=[CH:7][C:8]([O:9][CH3:10])=[C:3]([O:2][CH3:1])[CH:4]=1)([S:14][C:15]1[CH:16]=[CH:17][C:18]([CH3:21])=[CH:19][CH:20]=1)[CH2:33][C:32]1[CH:31]=[C:30]([CH:37]=[CH:36][CH:35]=1)[C:27]([OH:29])=[O:28])#[N:13] | 1 |
[CH3:1][C:2]1[N:3]=[CH:4][S:5][CH:6]=1.[Cl:7][CH2:8][C:9]([OH:11])=[O:10].C(O)C>CC(C)=O>[Cl-:7].[C:9]([CH2:8][N+:3]1[C:2]([CH3:1])=[CH:6][S:5][CH:4]=1)([OH:11])=[O:10] | 1 |
COC(C(=CC1=CC(=CC(=C1)OC)OC)C1=CC=C(C=C1)OC1=CC=C(C=C1)C=C1C(NC(S1)=O)=O)=O>[Pd].C(C)(=O)O.[O].C(=O)[O-].[NH4+]>COC(C(=CC1=CC(=CC(=C1)OC)OC)C1=CC=C(C=C1)OC1=CC=C(C=C1)CC1C(NC(S1)=O)=O)=O | 3 |
BrC1=NC(=CC=C1)Br.FC1=C(C=CC=C1OC)B(O)O>O.C1CCCO1.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC1=NC(=CC=C1)C1=C(C(=CC=C1)OC)F | 3 |
FC1=CC=C(C(=O)OCC)C=C1>>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(C(=O)OCC)C=C1 | 5 |
C(C1=CC=CC=C1)OC=1C=C(C(=C(C1)C(=O)C1=C(C(=CC(=C1)C)OC)OCC1=CC=CC=C1)C#N)OC>>C(C1=CC=CC=C1)OC=1C=C2C(NC(C2=C(C1)OC)=O)(O)C1=C(C(=CC(=C1)C)OC)OCC1=CC=CC=C1 | 5 |
I[C:2]1[CH:7]=[C:6]([I:8])[N:5]=[CH:4][N:3]=1.[C:9]1([CH2:15][CH:16]([NH2:30])[C:17]2[N:21]([CH2:22][O:23][CH2:24][CH2:25][Si:26]([CH3:29])([CH3:28])[CH3:27])[N:20]=[N:19][N:18]=2)[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.C(O)C.C(N(CC)C(C)C)(C)C>O.C(OCC)(=O)C>[I:8][C:6]1[N:5]=[CH:4][N:3]=[C:2]([NH:30][CH:16]([C:17]2[N:21]([CH2:22][O:23][CH2:24][CH2:25][Si:26]([CH3:27])([CH3:29])[CH3:28])[N:20]=[N:19][N:18]=2)[CH2:15][C:9]2[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=2)[CH:7]=1 | 2 |
BrC1=C(C=C(C=C1)OC(F)F)C>CC#N.BrN1C(CCC1=O)=O.C(C)(=O)O>BrC1=C(C=C(C=C1)OC(F)F)CBr | 3 |
O1CCN(CC1)CC(=O)O.NC1=C2C=NN(C2=CC(=C1)C=1C=C(C=NC1)NS(=O)(=O)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1>N(C)(C)C=O.CO[H].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>N1(CCOCC1)CC(=O)NC1=C2C=NNC2=CC(=C1)C=1C=NC=C(C1)NS(=O)(=O)C1=CC=CC=C1 | 3 |
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