smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC(C(=O)OC)C1=CC2=CC=CC=C2C=C1>>COC(C(=O)NN)C1=CC2=CC=CC=C2C=C1 | 5 |
Br[C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[CH3:25])[CH2:9][C:10]([C:12]2[CH:17]=[CH:16][N:15]=[C:14]([CH3:18])[CH:13]=2)=[O:11])=[CH:4][CH:3]=1.[CH3:26][O:27][C:28]([C:30]1[CH:35]=[CH:34][C:33](B(O)O)=[CH:32][CH:31]=1)=[O:29].C(=O)([O-])[O-].[Na+].[Na+].[NH4+].[Cl-]>O1CCOCC1.O>[CH3:... | 1 |
C(=O)O[C@H]1CC2[C@H](C[C@H]3[C@@H]4CC[C@@H]([C@@]4(C)CC[C@@H]3[C@]2(CC1)C)O)O>ClCCl.C[N+]1(CCOCC1)[O-].[Ru](=O)(=O)(=O)[O-].C(CC)[N+](CCC)(CCC)CCC>C(=O)O[C@H]1CC2C(C[C@H]3[C@@H]4CCC([C@@]4(C)CC[C@@H]3[C@]2(CC1)C)=O)=O | 3 |
[N:1]([C:4]1[C:9]([C:10]2[O:11][C:12]([CH2:15][CH3:16])=[CH:13][N:14]=2)=[CH:8][N:7]=[C:6]([N:17]2[CH2:22][CH2:21][CH:20]([C:23]([NH:25][S:26]([C:29]3[S:30][C:31]([Cl:34])=[CH:32][CH:33]=3)(=[O:28])=[O:27])=[O:24])[CH2:19][CH2:18]2)[C:5]=1[Cl:35])=[N+]=[N-].[NH4+].[Cl-]>C1COCC1.[Zn]>[NH2:1][C:4]1[C:9]([C:10]2[O:11][C:1... | 2 |
[ClH:1].Cl.Cl.[CH3:4][N:5]1[CH2:10][CH2:9][NH:8][CH:7]([CH2:11][N:12]2[CH2:16][CH2:15][CH2:14][CH2:13]2)[CH2:6]1.[Cl:17][C:18]1[CH:19]=[C:20]2[C:25](=[CH:26][CH:27]=1)[CH:24]([C:28](Cl)=[O:29])[CH2:23][CH2:22][C:21]2=[O:31]>C(N(CC)CC)C>[ClH:17].[ClH:1].[Cl:17][C:18]1[CH:19]=[C:20]2[C:25](=[CH:26][CH:27]=1)[CH:24]([C:28... | 1 |
C([C@@H](O)C)(=O)OCC1=CC=CC=C1.C(C)(C)(C)OC(=O)N([C@@H](CC(C)C)C(=O)O)C>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>CN[C@@H](CC(C)C)C(=O)OC(C(=O)OCC1=CC=CC=C1)C | 3 |
C(CC)N(C1C(NC2=C(C=CC=C2C1)C(=O)N)=O)CCC>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>NCC=1C=CC=C2CC(CNC12)N(CCC)CCC | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.C1(CCCC1)NC1=C(C(=O)NOCCCC(=O)OCC)C=C(C(=C1)F)F>>C1(CCCC1)N1C(N(C(C2=CC(=C(C=C12)F)F)=O)OCCCC(=O)OCC)=O | 5 |
C(#N)CC(=O)O.CC=1N(C(=CN1)N)C1=CC=CC=C1>ClCCl.Cl.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>C(#N)CC(=O)NC1=CN=C(N1C1=CC=CC=C1)C | 3 |
[CH3:1][O:2][C:3](=[O:24])[CH:4]([C:9]1[NH:10][C:11]2[C:16]([C:17]=1[CH2:18][CH2:19][N:20]=[N+:21]=[N-:22])=[CH:15][CH:14]=[C:13]([F:23])[CH:12]=2)[C:5]([O:7][CH3:8])=[O:6].[CH3:25][O-].[Na+]>CO>[CH3:1][O:2][C:3](=[O:24])[C:4]([C:9]1[NH:10][C:11]2[C:16]([C:17]=1[CH2:18][CH2:19][N:20]=[N+:21]=[N-:22])=[CH:15][CH:14]=[C:... | 1 |
C(C)(C)OC(C)C.O=C1N=C(SC2=C1C=CC=C2)C2=CC=CC(=N2)C(=O)OC(C)(C)C>C(=O)(C(F)(F)F)O>O=C1N=C(SC2=C1C=CC=C2)C2=CC=CC(=N2)C(=O)O | 3 |
BrC1=CC(=C(OCCN(C)C)C=C1)[N+](=O)[O-]>>BrC=1C=CC(=C(N)C1)OCCN(C)C | 5 |
[OH:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.[CH:10]([NH:13][OH:14])([CH3:12])[CH3:11]>>[OH:1][C:2]1[CH:9]=[CH:8][C:5](/[CH:6]=[N+:13](\[O-:14])/[CH:10]([CH3:12])[CH3:11])=[CH:4][CH:3]=1 | 2 |
BrC(=C)CC.FC=1C=C(C=O)C=CC1B1OC(C(O1)(C)C)(C)C>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>C=C(CC)C1=C(C=C(C=O)C=C1)F | 3 |
CC=1C(=C(C=CC1)N)N.C(C)(C)(C)C1=C(OC2=NC=CC=C2N=C=S)C=CC=C1>ClCCCl>C(C)(C)(C)C1=C(OC2=NC=CC=C2NC2=NC3=C(N2)C=C(C=C3)C)C=CC=C1 | 3 |
CC1=C(C(=O)Cl)C(=CC(=C1)C)C.CC1=C(C(=O)Cl)C(=CC=C1)C.FC1=CC=C(COC2=C(/C(/N)=N/O)C=CC=C2)C=C1>>CC1=C(C(=O)O\N=C(\C2=C(C=CC=C2)OCC2=CC=C(C=C2)F)/N)C(=CC=C1)C | 5 |
COC([C@@H](CC1=CC2=C(NC(O2)=O)C=C1)NC(=O)OCC1=CC=CC=C1)=O>ClCCl.BrN1C(CCC1=O)=O>COC([C@@H](CC1=CC2=C(NC(O2)=O)C(=C1)Br)NC(=O)OCC1=CC=CC=C1)=O | 3 |
FC(C=1SC=C(N1)CO)(F)F>>BrCC=1N=C(SC1)C(F)(F)F | 5 |
FC1=C(COC=2C=3N(C=CC2)C(=C(N3)C)C(=O)O)C(=CC=C1)F.COCC(CN)(N)C>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>NC(CNC(=O)C1=C(N=C2N1C=CC=C2OCC2=C(C=CC=C2F)F)C)(COC)C | 3 |
BrCC(=O)C1=CC=CC=C1.C(C)(=S)N>>CC=1SC=C(N1)C1=CC=CC=C1 | 5 |
C(C)(C)(C)[Si](C)(C)Cl.OC(CN1C(C=NC2=CC=C(C=C12)OC)=O)CO>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>[Si](C)(C)(C(C)(C)C)OCC(CN1C(C=NC2=CC=C(C=C12)OC)=O)O | 3 |
[CH:1]1([CH2:4][N:5]([C@@H:13]2[CH2:15][C@H:14]2[C:16]2[CH:21]=[CH:20][C:19]([NH:22][C:23]([C:25]3[CH:26]=[N:27][NH:28][CH:29]=3)=[O:24])=[CH:18][CH:17]=2)C(=O)OC(C)(C)C)[CH2:3][CH2:2]1.[ClH:30].COC1CCCC1>C1COCC1>[ClH:30].[CH:1]1([CH2:4][NH:5][C@@H:13]2[CH2:15][C@H:14]2[C:16]2[CH:21]=[CH:20][C:19]([NH:22][C:23]([C:25]3... | 2 |
C1(CCCCC1)[C@@H](C(=O)N1CCN(CC1)C(=O)C=1C=C2C=C(N(C2=CC1)CCOCCOCCOCCOCC1=CC=CC=C1)C)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O>>C1(CCCCC1)[C@@H](C(=O)N1CCN(CC1)C(=O)C=1C=C2C=C(N(C2=CC1)CCOCCOCCOCCO)C)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O | 5 |
O1C(C1)C1=CC2=C(OCCO2)C=C1>>O1CCOC2=C1C=CC(=C2)CC=O | 5 |
CC1=NC(=CC=C1)[Sn](CCCC)(CCCC)CCCC.ClC1=NC2=NC=CC=C2C(=C1)Cl>C1(=CC=CC=C1)C.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]>ClC1=CC(=NC2=NC=CC=C12)C1=NC(=CC=C1)C | 3 |
ClC(C(=O)[O-])(F)F.[Na+].C(C1=CC=CC=C1)OC(=O)C1CCC(CC1)CC=O>>C(C1=CC=CC=C1)OC(=O)C1CCC(CC1)CC=C(F)F | 5 |
[CH2:1]([O:4][C:5]1[C:13]([Br:14])=[CH:12][C:8]([C:9]([OH:11])=O)=[C:7]([Cl:15])[CH:6]=1)[CH:2]=[CH2:3].Cl.[CH3:17][NH:18][O:19][CH3:20].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.CN1CCOCC1>C(Cl)Cl>[CH2:1]([O:4][C:5]1[C:13]([Br:14])=[CH:12][C:8]([C:9]([N:18]([O:19][CH3:20])[CH3:17])=[O:11])=[C:7]([Cl:15])[CH:6]=1)[CH:2]=[CH2... | 1 |
BrC=1C=C(C(=O)Cl)C=CC1.CNC(=CC(=O)OC)C>>COC(C(/C(/C)=N/C)C(C1=CC(=CC=C1)Br)=O)=O | 5 |
BrC1=CC=CC2=C1N(C(=N2)NC2=C(C=C(C=C2)Cl)Cl)CCCC(=O)OCC>C1CCCO1.[BH4-].[Li+]>BrC1=CC=CC2=C1N(C(=N2)NC2=C(C=C(C=C2)Cl)Cl)CCCCO | 3 |
Br[C:2]1[C:7]2[C:8](=[O:20])[C:9]([C:12]3[CH:17]=[CH:16][C:15]([O:18]C)=[CH:14][CH:13]=3)=[CH:10][O:11][C:6]=2[CH:5]=[C:4]([O:21]C)[CH:3]=1.[I-:23].[K+].Cl>CS(C)=O.[Cu]I>[OH:21][C:4]1[CH:3]=[C:2]([I:23])[C:7]2[C:8](=[O:20])[C:9]([C:12]3[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=3)=[CH:10][O:11][C:6]=2[CH:5]=1 | 2 |
C(C)OC(\C=C\CC\C=C\CCCCCCCCCCCC)=O>C1(=CC=CC=C1)C.CC(C)C[AlH]CC(C)C.ClCCl>C(\C=C\CC\C=C\CCCCCCCCCCCC)O | 3 |
COC=1C=2N(C=NC1N)N=CC2>N(C)(C)C=O.ClN1C(CCC1=O)=O>ClC=1C=NN2C=NC(=C(C21)OC)N | 3 |
BrCOC.C(C)OC(=O)C1CN(CC1)C(=O)OC(C)(C)C>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].[Cl-].[NH4+]>COCC1(CN(CC1)C(=O)OC(C)(C)C)C(=O)OCC | 3 |
[NH2:1][C@H:2]([CH2:7][CH3:8])[C:3]([O:5][CH3:6])=[O:4].[C:9]1(=O)[CH2:12][CH2:11][CH2:10]1.C([O-])(=O)C.[Na+].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)(O)[O-].[Na+]>ClCCl>[CH:9]1([NH:1][C@H:2]([CH2:7][CH3:8])[C:3]([O:5][CH3:6])=[O:4])[CH2:12][CH2:11][CH2:10]1 | 2 |
CC(C#C)(CC)O>CCCCCC>CC(C=C)(CC)O | 3 |
COC1=CC=C(CNC[C@@]2([C@H](N(CC2)C(=O)OCC2=CC=CC=C2)C(=O)OC)CCCB2OC(C(O2)(C)C)(C)C)C=C1>O.CO[H].[HH].[Pd].N.[OH-].[Pd+2].[OH-]>NC[C@@]1([C@H](NCC1)C(=O)OC)CCCB(O)O | 3 |
ClC1=C(C(=O)N)C=CC(=C1F)F>>ClC1=C(C#N)C=CC(=C1F)F | 5 |
[N-](C#N)C#N.[Na+].[Br-].C(C)[P+](COC)(CC)CC>>[N-](C#N)C#N.C(C)[P+](COC)(CC)CC | 3 |
[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][C:7]([S:10]([N:13]([C:29]2[CH:34]=[CH:33][C:32]([CH3:35])=[CH:31][CH:30]=2)[CH2:14][C:15]([NH:17]/[N:18]=[CH:19]/[C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=2[N+:26]([O-])=O)=[O:16])(=[O:12])=[O:11])=[CH:6][CH:5]=1)[CH3:2]>C(Cl)Cl.[Pd]>[NH2:26][C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][C:20]... | 1 |
C(C1=CC=CC=C1)OC(C(=O)O)(C(F)(F)F)C.N(N)C(=O)C1=NC(=C(C=C1NC(OC(C)(C)C)=O)C(F)(F)F)OC>N(C)(C)C=O.C(C)(=O)OCC.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>C(C1=CC=CC=C1)OC(C(=O)NNC(=O)C1=NC(=C(C=C1NC(OC(C)(C)C)=O)C(F)(F)F)OC)(C(F)(F)F)C | 3 |
[CH2:1]([O:3][C:4](=[O:18])[CH2:5][C:6]1[C:14]2[C:9](=[CH:10][CH:11]=[C:12]([O:15][CH3:16])[CH:13]=2)[NH:8][C:7]=1[CH3:17])[CH3:2].[H-].[Na+].I[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH3:29]>>[CH2:1]([O:3][C:4](=[O:18])[CH2:5][C:6]1[C:14]2[C:9](=[CH:10][CH:11]=[C:12]([O:15][CH3:16])[CH:13]=2)[N:8]([CH2... | 1 |
[Cl:1][C:2]1[CH:15]=[C:14]([N+:16]([O-:18])=[O:17])[C:13](Cl)=[CH:12][C:3]=1[O:4][CH2:5][CH2:6][CH2:7][Si:8]([CH3:11])([CH3:10])[CH3:9].[CH3:20][S-:21].[Na+]>CN(C)C=O>[Cl:1][C:2]1[CH:15]=[C:14]([N+:16]([O-:18])=[O:17])[C:13]([S:21][CH3:20])=[CH:12][C:3]=1[O:4][CH2:5][CH2:6][CH2:7][Si:8]([CH3:11])([CH3:10])[CH3:9] | 2 |
Cl[C:2]1[N:7]=[C:6]([S:8][CH2:9][CH3:10])[C:5]([C:11]([NH:13][CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([F:21])[CH:16]=2)=[O:12])=[C:4]([CH3:22])[CH:3]=1.[NH:23]1[CH2:28][CH2:27][O:26][CH2:25][CH2:24]1>O.CCOC(C)=O>[CH2:9]([S:8][C:6]1[C:5]([C:11]([NH:13][CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([F:21])[CH:16]=2)=[O... | 1 |
O=C1C=2C(=CNC2CCC1)C(=O)O>[N+](=O)(O)[O-]>[N+](=O)([O-])C=1NC=2CCCC(C2C1C(=O)O)=O | 3 |
C(C)(=O)NC1COC2=C(C=CC(=C2C1=O)NC(C)=O)C>Cl.C(O)([O-])=O.[Na+]>C(C)(=O)NC1COC2=C(C=CC(=C2C1=O)N)C | 3 |
BrC=1C=C2C=CNC2=NC1.C1(CC1)B(O)O>>BrC=1C=C2C(=NC1)N(C=C2)C2CC2 | 5 |
N1=CC=C(C=C1)C1=CC=C(C2=CC=CC=C12)CC(=O)O.ClC1=C(C=C(N)C=C1)C1CCN(CC1)C>ClCCl.Cl.C(C)N=C=NCCCN(C)C.O.ON1N=NC2=C1C=CC=C2>ClC1=C(C=C(C=C1)NC(CC1=CC=C(C2=CC=CC=C12)C1=CC=NC=C1)=O)C1CCN(CC1)C | 3 |
ClS(=O)(=O)C=1C=C(C(=O)Cl)C=CC1>CO[H].ClCCl.c1ccncc1>COC(=O)C=1C=C(C=CC1)S(=O)(=O)Cl | 3 |
C([O:9][CH:10]([CH2:32][O:33][P:34]([OH:37])([OH:36])=[O:35])[CH2:11][NH:12][C:13](=[O:31])[CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20]/[CH:21]=[CH:22]\[CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH3:30])(=O)C1C=CC=CC=1.[OH-].[Na+]>ClCCl>[OH:9][CH:10]([CH2:32][O:33][P:34]([OH:36])([OH:37])=[O:3... | 1 |
C1COCCN1.ClC1=CC=C(C=C1)N=C=O>C(C)OCC>ClC1=CC=C(C=C1)NC(=O)N1CCOCC1 | 3 |
[CH3:1][N:2]([CH:10]1[CH2:15][CH2:14][C:13]([C:16]2[C:24]3[C:19](=[CH:20][CH:21]=[C:22]([N+:25]([O-])=O)[CH:23]=3)[NH:18][CH:17]=2)=[CH:12][CH2:11]1)[C:3](=[O:9])[O:4][C:5]([CH3:8])([CH3:7])[CH3:6]>N.CO.[Pd]>[NH2:25][C:22]1[CH:23]=[C:24]2[C:19](=[CH:20][CH:21]=1)[NH:18][CH:17]=[C:16]2[CH:13]1[CH2:12][CH2:11][CH:10]([N:... | 2 |
NC1C([O:12][C:13]([F:16])([F:15])[F:14])=CC=CC=1C(OC)=O.[CH:17]([O:20][C:21]([N:23]1[CH2:29][CH2:28][CH2:27][CH:26]([N:30]([C:46](=[O:48])[CH3:47])[CH2:31][C:32]2[CH:37]=[C:36]([C:38]([F:41])([F:40])[F:39])[CH:35]=[C:34]([C:42]([F:45])([F:44])[F:43])[CH:33]=2)[C:25]2[CH:49]=[CH:50][CH:51]=[CH:52][C:24]1=2)=[O:22])([CH3... | 1 |
Cl[C:2]1[CH:7]=[C:6]([OH:8])[CH:5]=[CH:4][N:3]=1.[N:9]1([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]1>CCCCO.CCOC(C)=O>[OH:8][C:6]1[CH:5]=[CH:4][N:3]=[C:2]([N:12]2[CH2:11][CH2:10][N:9]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:14][CH2:13]2)[CH:7]=1 | 1 |
OC1=CC=C(C=O)C=C1.BrC1=CC=C(C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C1=CC=C(OC2=CC=C(C=O)C=C2)C=C1 | 5 |
COC1=CC=C(C=C1)B(O)O.BrC=1SC2=C(N1)C=CC(=C2Br)OC>>BrC1=C(C=CC=2N=C(SC21)C2=CC=C(C=C2)OC)OC | 5 |
OC1=C2C=CC=NC2=CC=C1>>OC1=C2C=CC=[N+](C2=CC=C1)[O-] | 5 |
FS(C1=CC=C(C=C1)O)(F)(F)(F)F>ClCCl.F[B-](F)(F)F.O=[N+]=O>[N+](=O)([O-])C1=C(C=CC(=C1)S(F)(F)(F)(F)F)O | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]3=[C:13]([Cl:20])[C:14]4[N:15]([CH:17]=[CH:18][N:19]=4)[CH:16]=[C:11]3[NH:10]C2=O)=[C:4]([Cl:22])[CH:3]=1.[Li+].C[Si]([N-][Si](C)(C)C)(C)C.[CH:33]1([S:36](N)(=[O:38])=[O:37])[CH2:35][CH2:34]1>C1COCC1>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:12]2[C:11]([NH:10][S:36]([CH:33]3[CH2... | 1 |
CC1(OCC(CO1)C1=CC=C(OC2=C(C(=NC=N2)OC2CCN(CC2)C2=NC(=NO2)C(C)C)C)C=C1)C>CC(=O)C>C(C)(C)C1=NOC(=N1)N1CCC(CC1)OC1=C(C(=NC=N1)OC1=CC=C(C=C1)C(CO)CO)C | 3 |
CN(CCCN)C.ClC1=CC(=NC2=CC=CC=C12)C1=CC=C(C=C1)N1CC(N(CC1)C)=O>>CN(CCCNC1=CC(=NC2=CC=CC=C12)C1=CC=C(C=C1)N1CC(N(CC1)C)=O)C | 5 |
BrC1=NN(C2=NC=NC(=C21)Cl)COCC[Si](C)(C)C.N[C@H]1[C@@H](C[C@@H](C1)S(=O)(=O)C)O>ClCCl.O1CCOCC1.C(C)(C)N(C(C)C)CC>BrC1=NN(C2=NC=NC(=C21)N[C@H]2[C@@H](C[C@@H](C2)S(=O)(=O)C)O)COCC[Si](C)(C)C | 3 |
CON(C)[C:4]([C:6]1[CH:7]=[CH:8][C:9]2[O:13][C:12]([CH2:14][CH2:15][N:16]3[CH2:20][CH2:19][CH2:18][C@H:17]3[CH3:21])=[CH:11][C:10]=2[CH:22]=1)=[O:5].[CH3:24][N:25]([CH3:34])[C:26]1[CH:31]=[CH:30][C:29]([Mg]Br)=[CH:28][CH:27]=1>>[CH3:24][N:25]([CH3:34])[C:26]1[CH:31]=[CH:30][C:29]([C:4]([C:6]2[CH:7]=[CH:8][C:9]3[O:13][C:... | 1 |
FC(F)(F)C(O)=O.[NH2:8][C@H:9]1[CH2:14][CH2:13][C@H:12]([NH:15][C:16]2[CH:21]=[C:20]([C:22]3[CH:27]=[CH:26][CH:25]=[C:24]([NH:28][CH2:29][CH:30]4[CH2:35][CH2:34][O:33][C:32]([CH3:37])([CH3:36])[CH2:31]4)[N:23]=3)[C:19]([Cl:38])=[CH:18][N:17]=2)[CH2:11][CH2:10]1>CO>[NH2:8][C@H:9]1[CH2:14][CH2:13][C@H:12]([NH:15][C:16]2[C... | 1 |
O=C1NC2(C(N1)=O)CCN(CC2)C(=O)OC(C)(C)C.ClCC=1C=CC(=NC1)C(F)(F)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>O=C1NC2(C(N1CC=1C=NC(=CC1)C(F)(F)F)=O)CCN(CC2)C(=O)OC(C)(C)C | 3 |
[OH-].[K+].[OH:3][C:4]1[CH:5]=[CH:6][C:7]([CH3:10])=[N:8][CH:9]=1.[CH3:11]I.O>CS(C)=O>[CH3:11][O:3][C:4]1[CH:5]=[CH:6][C:7]([CH3:10])=[N:8][CH:9]=1 | 1 |
C(C)(C)(C)OC(=O)N[C@@H]1CNCC1.ClC=1C(=NC=C(C(=O)N)C1)Cl>>C(C)(C)(C)OC(N[C@@H]1CN(CC1)C1=NC=C(C=C1Cl)C(N)=O)=O | 5 |
CS([C:4]1[N:9]=[CH:8][C:7]2=[CH:10][CH:11]=[C:12]([C:13]3[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][C:14]=3[N:20]([CH3:25])[S:21]([CH3:24])(=[O:23])=[O:22])[N:6]2[N:5]=1)=O.[OH-:26].[Na+].Cl>>[OH:26][C:4]1[N:9]=[CH:8][C:7]2=[CH:10][CH:11]=[C:12]([C:13]3[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][C:14]=3[N:20]([CH3:25])[S:21](... | 1 |
COC=1C=C2C3CCCCC3C(CC2=CC1)C1=CC=C(C=C1)OC>>COC=1C(=CC=2CC(C3CCCCC3C2C1)C1=CC=C(C=C1)OC)C(C)=O | 5 |
N(=[N+]=[N-])[C@@H](CC([C@@H](C1=CC(=CC(=C1)OCCCOC)OC)OC(C(C)C)=O)C(C)C)[C@H]1OC([C@@H](C1)C(C)C)=O>CC#N.CC#N.O.O.CCO[H].[HH].[Pd].C(O)CN>N[C@@H](C[C@@H](C(C)C)CC1=CC(=CC(=C1)OCCCOC)OC)[C@@H]1C[C@H](C(O1)=O)C(C)C | 3 |
[Si](C)(C)(C(C)(C)C)O[C@@H]1C[C@@H]2N(C([C@@H](NC2=O)CC2=C(NC3=CC=CC=C23)C(C)(C=C)C)=O)C1>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>O[C@@H]1C[C@@H]2N(C([C@@H](NC2=O)CC2=C(NC3=CC=CC=C23)C(C)(C=C)C)=O)C1 | 3 |
BrCCCC(=O)Cl.C=1C=CC=2C(C1)=C(C3=C(N2)CCCC3)N>N(C)(C)C=O.C(Cl)(Cl)(Cl)[H]>C1CCCC2=NC3=CC=CC=C3C=C12 | 3 |
[NH2:1][C:2]1[N:6]([CH3:7])[N:5]=[CH:4][C:3]=1[C:8]#[N:9].[N+](C1C=CC([O:19][C:20]([C:22]2[C:30]3[S:29][C:28]([N:31]4[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]4)=[N:27][C:26]=3[C:25]([O:37][CH3:38])=[CH:24][CH:23]=2)=O)=CC=1)([O-])=O>CN(C)C=O.C[Si](C)(C)[N-][Si](C)(C)C.[Na+].O1CCCC1>[C:8]([C:3]1[CH:4]=[N:5][N:6]([CH3:7])... | 1 |
C([Li])CCC.[S:6]1[C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][C:9]=2[N:8]=[CH:7]1.[CH2:15]([Sn:19](Cl)([CH2:24][CH2:25][CH2:26][CH3:27])[CH2:20][CH2:21][CH2:22][CH3:23])[CH2:16][CH2:17][CH3:18]>CCOCC>[CH2:24]([Sn:19]([CH2:15][CH2:16][CH2:17][CH3:18])([CH2:20][CH2:21][CH2:22][CH3:23])[C:7]1[S:6][C:10]2[CH:11]=[CH:12][CH:13]=[C... | 1 |
[CH2:1]([N:3]1[C:7]2[N:8]=[N:9][CH:10]=[C:11]([C:12]3[CH:17]=[CH:16][C:15]([F:18])=[C:14](I)[CH:13]=3)[C:6]=2[N:5]=[CH:4]1)[CH3:2].[CH2:20]([S:22]([C:25]1[CH:30]=[CH:29][C:28](B2OC(C)(C)C(C)(C)O2)=[C:27]([O:40][CH3:41])[CH:26]=1)(=[O:24])=[O:23])[CH3:21].C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.O.CCOC(C)=O.[Pd](Cl)Cl.C(P(C... | 1 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6](N)=[CH:7][CH:8]=2)[CH:3]=[N:2]1.Cl.N([O-])=O.[Na+].C([O-])([O-])=O.[Na+].[Na+].[C-]#N.[Na+].[C:25]([Cu])#[N:26]>O.CCOC(C)=O>[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([C:25]#[N:26])=[CH:7][CH:8]=2)[CH:3]=[N:2]1 | 2 |
FC1=CC=C(CN2C(N(CC2)C=2C=C(C(=O)O)C=CN2)=O)C=C1.O1C=NC(=C1)CN>>FC1=CC=C(CN2C(N(CC2)C=2C=C(C(=O)NCC=3N=COC3)C=CN2)=O)C=C1 | 5 |
ClCCN(C(=O)N1N=C2C(C1C1=CC=CC=C1)COC=1C=CC(=CC12)F)C>ClCCl.C1CCNC1>CN(C(=O)N1N=C2C(C1C1=CC=CC=C1)COC=1C=CC(=CC12)F)CCN1CCCC1 | 3 |
BrC=1C(=C(C(=C(C1)C1CC1)F)[C@H](CC(=O)OCC)N[S@](=O)C(C)(C)C)F>O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(c5)C(C)C.CC(C)c9cc(C(C)C)c(c(c9)C(C)C)-c%10ccccc%10P(C%11CCCCC%11)C%12CCCCC%12>C(C)(C)(C)... | 3 |
B1(OCCN(CCO1)C2=CC=CC=C2)C3=NC(=CC=C3)OC.NC=1N=C(C/2=C(N1)C[C@@H](N\C2=N/OCC[C@@H](C(=O)N)O)C2=C(C=C(C=C2)F)Br)C>C([O-])([O-])=O.[Na+].[Na+].CN(C(C)=O)C.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]>NC=1N=C(C/2=C(N1)C[C@@H](N\C2=N/OCC[C@@H](C(=O)N)O)C2=C(C=C(C=C2)F)C2=N... | 3 |
Br[C:2]1[CH2:6][CH2:5][O:4][N:3]=1.COC(=O)[C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([OH:16])[CH:11]=1>>[O:16]([C:2]1[CH2:6][CH2:5][O:4][N:3]=1)[C:12]1[CH:13]=[CH:14][CH:15]=[CH:10][CH:11]=1 | 1 |
N(=C=O)CC(=O)OCC.CC(C)N1C(N(C(CC1=O)=O)C(C)C)=O>C(Cl)(Cl)(Cl)[H].CCO[H].[OH-].[Na+].C(C)(C)N(C(C)C)CC>OC1=C(C(N(C(N1C(C)C)=O)C(C)C)=O)C(=O)NCC(=O)O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([Cl:10])[CH:9]=1)[CH:5]=[O:6].[N+:11]([O-])([OH:13])=[O:12]>S(=O)(=O)(O)O>[Cl:1][C:2]1[C:3]([N+:11]([O-:13])=[O:12])=[C:4]([CH:7]=[C:8]([Cl:10])[CH:9]=1)[CH:5]=[O:6] | 1 |
BrC1=CC=C2CC(CC(C2=C1)O)(C)CO>[O-2].[O-2].[Mn+4]>BrC1=CC=C2CC(CC(C2=C1)=O)(C)CO | 3 |
[Mg].II.Br[C:5]1[CH:10]=[CH:9][C:8]([Br:11])=[CH:7][CH:6]=1.[C:12]([C:14]([N:17]1[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1)(C)[CH3:15])#N.C(=O)([O-])[O-].[K+].[K+]>C(OCC)C.C1COCC1>[Br:11][C:8]1[CH:9]=[CH:10][C:5]([C:14]([N:17]2[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]2)([CH3:15])[CH3:12])=[CH:6][CH:7]=1 | 1 |
[H-].[Na+].[C:3]([O:9][CH3:10])(=[O:8])[C:4]([O:6]C)=O.[CH2:11]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]/[CH:30]=[CH:31]\[CH2:32][CH2:33][CH2:34][CH2:35][C:36]([O:38][CH3:39])=[O:37])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.Cl>C1COCC1.O.CO>[CH2:11]([O:18][CH2:... | 2 |
CN1CCOCC1.[Cl:8][C:9]1[CH:17]=[C:16]([Cl:18])[CH:15]=[CH:14][C:10]=1[C:11](Cl)=[O:12].[NH2:19][C:20]1[CH:21]=[C:22]2[C:26](=[CH:27][CH:28]=1)[C:25](=[O:29])[N:24]([CH:30]1[CH2:35][CH2:34][CH2:33][CH2:32][CH2:31]1)[CH2:23]2>C(O)(C(F)(F)F)=O>[Cl:8][C:9]1[CH:17]=[C:16]([Cl:18])[CH:15]=[CH:14][C:10]=1[C:11]([NH:19][C:20]1[... | 2 |
C1CCCO1.C(OCC[Si](C)(C)C)Cl>C(C)(C)N(C(C)C)CC>CC=1C2=C(C(NC1)=O)N(C(=N2)[C@@H]2N(CCC2)C(=O)OC(C)(C)C)COCC[Si](C)(C)C | 3 |
COC(=O)C=1SC=2C(COC3=C(C2N1)C=C(C=C3)C#CC(C)(C)O)N(C)C>>CN(C1COC2=C(C=3N=C(SC13)C(=O)N)C=C(C=C2)C#CC(C)(C)O)C | 5 |
BrCC(=O)C1=CC(=CC=C1)OC.COC(=O)C1=C(N(C2=C1N=CNC2=O)CC#CC)Cl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC(=O)C1=C(N(C2=C1N=CN(C2=O)CC(=O)C2=CC(=CC=C2)OC)CC#CC)Cl | 3 |
[NH2:1][C:2]1[C:11]2[C:6](=[C:7](I)[CH:8]=[CH:9][CH:10]=2)[N:5]=[N:4][C:3]=1[C:13]([NH:15][CH2:16][CH2:17][CH3:18])=[O:14].C([Sn](CCCC)(CCCC)[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=1)CCC>>[NH2:1][C:2]1[C:11]2[C:6](=[C:7]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=3)[CH:8]=[CH:9][CH:10]=2)[N:5]=[N:4][C:3]=1[C:13]([... | 1 |
C(C#C)(=O)OCC>>C(C#C)(=O)N | 5 |
N(=[N+]=[N-])[C@@H]1[C@@H]([C@@H]2OC(OC[C@H]2OC1OCC1=CC=CC=C1)C1=CC=CC=C1)F>CO[H].CCN(CC)CC.C1(=CC=C(C=C1)S(=O)(=O)O)C>N(=[N+]=[N-])[C@@H]1[C@@H]([C@@H]([C@H](OC1OCC1=CC=CC=C1)CO)O)F | 3 |
[CH2:1]([S:8][C:9]1[C:14]2[N:15]=[C:16](Cl)[N:17]=[C:18]([N:19]3[CH2:24][CH2:23][S:22](=[O:25])[CH2:21][CH2:20]3)[C:13]=2[N:12]=[CH:11][N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:27]([NH:30][CH:31]1[CH2:36][CH2:35][NH:34][CH2:33][CH2:32]1)(=[O:29])[CH3:28]>>[C:27]([NH:30][CH:31]1[CH2:36][CH2:35][N:34]([C:16]2[... | 1 |
BrC1=CC=C(S1)S(=O)(=O)Cl.Cl.Cl.C(C1=CC=CC=C1)OC(C[C@H](CN(C)C)N)=O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>BrC1=CC=C(S1)S(=O)(=O)N[C@H](CC(=O)OCC1=CC=CC=C1)CN(C)C | 3 |
CCN=C=NCCCN(C)C.Cl.C(N(C(C)C)CC)(C)C.[N:22]1([C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29])[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]1.[OH:35][CH2:36][C:37]([CH2:42][OH:43])([CH3:41])[C:38](O)=[O:39].C1C=CC2N(O)N=NC=2C=1>>[OH:39][CH2:38][C:37]([CH2:42][OH:43])([CH3:41])[C:36]([N:25]1[CH2:26][CH2:27][N:22]([C:28]... | 2 |
OC1C=CCCCCCCCCCCCC1>CCCCCCC.[O-2].[O-2].[Mn+4]>C1(C=CCCCCCCCCCCCC1)=O | 3 |
[Cl:1][C:2]1[C:10]([Cl:11])=[C:9]2[C:5]([CH2:6][C:7]([C:20]3[CH:25]=[CH:24][C:23]([Cl:26])=[CH:22][CH:21]=3)([CH2:13][C:14]#[C:15][Si](C)(C)C)[C:8]2=[O:12])=[CH:4][C:3]=1[O:27][CH2:28][C:29]([O:31]CC)=[O:30].[OH-].[Na+]>C(O)C>[Cl:1][C:2]1[C:10]([Cl:11])=[C:9]2[C:5]([CH2:6][C:7]([C:20]3[CH:25]=[CH:24][C:23]([Cl:26])=[CH... | 1 |
C[C@@H]1C(N[C@@H](CO1)C1=CC=CC=C1)=O>C1(=CC=CC=C1)C.[H-].COCCO[Al+]OCCOC.[Na+].[H-]>C[C@@H]1CN[C@@H](CO1)C1=CC=CC=C1 | 3 |
C(C)(C)(C)OC(=O)N1CC(C(CC1)=O)(C)C>COC(N(C)C)OC>C(C)(C)(C)OC(=O)N1CC(C(C(C1)=CN(C)C)=O)(C)C | 3 |
NC1=CC=CC=C1.FC(C(=O)OC1=C(C(=C(C(=C1F)F)F)F)F)(F)F.ClCCOC1=C2C(=NC=NC2=CC(=C1)OC)NC1=NNC(=C1)CC(=O)O>N(C)(C)C=O.c1ccncc1>ClCCOC1=C2C(=NC=NC2=CC(=C1)OC)NC1=NNC(=C1)CC(=O)NC1=CC=CC=C1 | 3 |
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