smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[F:1][C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[CH:5]=[CH:4][C:3]=1[N:11]1[C@H:15]([CH2:16][CH3:17])[CH2:14][O:13][CH:12]1[C:18]([F:21])([F:20])[F:19].[SiH](CC)(CC)CC.CO>C(Cl)(Cl)Cl.O>[F:1][C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[CH:5]=[CH:4][C:3]=1[N:11]([CH2:12][C:18]([F:21])([F:20])[F:19])[C@H:15]([CH2:16][CH3:17])[... | 1 |
[C:1]([C:5]1[O:9][C:8]([CH:10]2[CH2:12][CH:11]2[C:13]([O:15]CC)=[O:14])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].[OH-].[K+].Cl.[Cl-].[Na+]>CO.O>[C:1]([C:5]1[O:9][C:8]([CH:10]2[CH2:12][CH:11]2[C:13]([OH:15])=[O:14])=[CH:7][CH:6]=1)([CH3:4])([CH3:2])[CH3:3] | 1 |
[CH3:1][O:2][C:3](=[O:38])[C:4]1[CH:9]=[CH:8][C:7]([CH2:10][N:11]2[CH:15]=[C:14]([C:16]3[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][C:17]=3[Cl:23])[N:13]=[C:12]2[CH2:24][C:25]2[CH:30]=[CH:29][C:28]([C:31]3[CH:36]=[CH:35][CH:34]=[C:33]([NH2:37])[CH:32]=3)=[CH:27][CH:26]=2)=[CH:6][CH:5]=1.[CH2:39]([S:42](Cl)(=[O:44])=[O:43])[... | 2 |
Cl.ClC=1C=C(C(=C(C1)CN)S(=O)(=O)CC)OC.NC1=C(C(=O)O)C=C(C(=C1Cl)CN1C[C@@H](CCC1)NC(=O)OC(C)(C)C)C(F)(F)F>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=1C(=C(C(=CC1C(NCC1=C(C(=CC(=C1)Cl)OC)S(=O)(=O)CC)=O)C(F)(F)F)CN1C[C@@H](CCC1)NC(OC(C)(C)C)=O)Cl | 3 |
[CH3:1][C:2](=[CH2:4])[CH3:3].[C:5]([OH:8])(=[O:7])[CH3:6]>>[C:5]([O:8][C:2]([CH3:3])([CH3:1])[CH3:4])(=[O:7])[CH3:6].[CH3:3][C:2](=[CH2:1])[CH3:4] | 1 |
[CH2:1]([C:3]1[CH:8]=[C:7]([C:9]2[S:10][C:11]([CH3:17])=[C:12]([CH2:14][CH2:15][OH:16])[N:13]=2)[CH:6]=[CH:5][N:4]=1)[CH3:2].[CH3:18][S:19](Cl)(=[O:21])=[O:20]>>[CH3:18][S:19]([O:16][CH2:15][CH2:14][C:12]1[N:13]=[C:9]([C:7]2[CH:6]=[CH:5][N:4]=[C:3]([CH2:1][CH3:2])[CH:8]=2)[S:10][C:11]=1[CH3:17])(=[O:21])=[O:20] | 1 |
BrC(C=O)C1=CC=CC=C1.NC1=NC=CC(=C1)C1=CC=NC=C1>O1CCOCC1.C(O)([O-])=O.[Na+]>C1(=CC=CC=C1)C1=CN=C2N1C=CC(=C2)C2=CC=NC=C2 | 3 |
N[C@@H](CO)C1=CC=CC=C1.Cl.ClC1=NC2=CC=CC=C2C(=N1)N(C)C1=CC=C(C=C1)OC>CCN(CC)CC.C(C)(C)O>COC1=CC=C(C=C1)N(C1=NC(=NC2=CC=CC=C12)N[C@@H](CO)C1=CC=CC=C1)C | 3 |
[Cl:1][CH2:2][CH2:3][C@H:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)[OH:5].[S:12]1[C:16]2[C:17](O)=[CH:18][CH:19]=[CH:20][C:15]=2[CH:14]=[CH:13]1>C1COCC1>[Cl:1][CH2:2][CH2:3][C@H:4]([O:5][C:17]1[C:16]2[S:12][CH:13]=[CH:14][C:15]=2[CH:20]=[CH:19][CH:18]=1)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1 | 1 |
BrC=1C(=NC=CC1)C>>BrC=1C(=[N+](C=CC1)[O-])C | 5 |
[C:1]1([S:7]([N:10]2[C:18]3[C:13](=[C:14]([CH2:19]O)[CH:15]=[CH:16][CH:17]=3)[CH:12]=[CH:11]2)(=[O:9])=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(Br)(Br)(Br)[Br:22].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(OCC)C>C(Cl)Cl>[C:1]1([S:7]([N:10]2[C:18]3[C:13](=[C:14]([CH2:19][Br:22])[CH:15]=[CH:16][CH:17]=3)[CH:12]=[CH:11]2)... | 1 |
[F:1][C:2]1[C:3]([C:13]([F:16])([F:15])[F:14])=[C:4]([C:8]2[NH:12][N:11]=[N:10][N:9]=2)[CH:5]=[CH:6][CH:7]=1.Br.Br[CH2:19][C:20]1[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=1.Br.BrCC1C=CN=CC=1>>[F:1][C:2]1[C:3]([C:13]([F:16])([F:14])[F:15])=[C:4]([C:8]2[N:12]([CH2:19][C:20]3[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=3)[N:11]=[N:10]... | 2 |
FC=1C=C(C=CC1C(F)(F)F)NC(C)=O>O.S(O)(O)(=O)=O.[N+](=O)([O-])[O-].[K+]>FC=1C(=CC(=C(C1)NC(C)=O)[N+](=O)[O-])C(F)(F)F | 3 |
CCCCCC.CC(C)O.C1=CC(=CC=C1C2=COC=3C=C(C=CC3C2=O)O)O>[Pd].C(C)(C)O.C(C)(=O)O>C1=CC(=CC=C1[C@@H]2CC=3C=CC(=CC3OC2)O)O | 3 |
BrCC1=C(C(=O)OC)C=CC=C1O[Si](C)(C)C(C)(C)C.N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N>CC#N.O(C(C)(C)C)C.C(C)(C)N(C(C)C)CC>C(C)(C)(C)OC(CC[C@@H](C(=O)N)N1C(C2=CC=CC(=C2C1)O[Si](C)(C)C(C)(C)C)=O)=O | 3 |
ClC=1C(=C(C(=C(C(=O)O)C1)Cl)Cl)Cl>ClS(Cl)=O>ClC1=C(C(=O)Cl)C=C(C(=C1Cl)Cl)Cl | 3 |
ClC1=CC(=C(C=N1)C(=O)OCC)OC1CC1>O.CS(=O)C.[F-].[Cs+]>C1(CC1)OC1=C(C=NC(=C1)F)C(=O)OCC | 3 |
C1(CCCCO1)=O>S(O)(O)(=O)=O.CO[H]>OCCCCC(=O)OC | 3 |
[CH3:1][C:2]([CH3:30])([CH3:29])[C@H:3]([NH:14][C:15]([C@H:17]([CH2:26][CH:27]=[CH2:28])[CH2:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])=[O:16])[C:4]([O:6][CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)=[O:5].I[C:32]1[CH:37]=[CH:36][C:35]([C:38]2[CH:43]=[CH:42][CH:41]=[C:40]([O:44][CH3:45])[CH:39]=... | 1 |
C1(=CC=CC=C1)C(=N)C1=CC=CC=C1.FC(S(=O)(=O)OC1=NC=C(N=C1)C(C)(C)C)(F)F>O1CCOCC1.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)(... | 3 |
[C:1]1([C:7]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Br:21]Br>ClCCCl>[Br:21][C:8]([C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1)=[C:7]([C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=1)[C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
[N+](=O)([O-])C1=CC(=C(C=C1)C#CCCO)C(F)(F)F>>NC1=CC(=C(C=C1)CCCCO)C(F)(F)F | 5 |
C(#N)C(C(=O)O)=CC(C)(C)C.Cl.NC1=C2N(C(N(C2=NC=N1)C1CNCC1)=O)C1=CC=C(C=C1)OC1=CC=CC=C1>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>NC1=C2N(C(N(C2=NC=N1)C1CN(CC1)C(=O)C(C#N)=CC(C)(C)C)=O)C1=CC=C(C=C1)OC1=CC=CC=C1 | 3 |
C(C)N1C=C(C(C2=CC=CC=C12)=O)S(=O)(=O)Cl.O[C@@H](CN(C(OC(C)(C)C)=O)[C@H]1COC2(C1)CCNCC2)COC2=CC(=CC=C2)S(=O)(=O)C>ClCCl.C(C)(C)O.C(C)(C)N(C(C)C)CC>C(C)N1C=C(C(C2=CC=CC=C12)=O)S(=O)(=O)N1CCC2(C[C@H](CO2)N(C(OC(C)(C)C)=O)C[C@@H](COC2=CC(=CC=C2)S(=O)(=O)C)O)CC1 | 3 |
O1CCOC12CCC(CC2)N2C(CCC2)=O>>O=C1CCC(CC1)N1C(CCC1)=O | 5 |
C[Si](C)(C)C#C.COC(C1=CC(=C(C=C1)Br)OCCCOC)=O>>COC(C1=CC(=C(C=C1)C#C[Si](C)(C)C)OCCCOC)=O | 5 |
ClC1=C(C(=C(C=C1)C(CC(C(=O)O)=O)(C)C)OC)F>S(O)(O)(=O)=O.CCO[H]>C(C)OC(C(CC(C)(C)C1=C(C(=C(C=C1)Cl)F)OC)=O)=O | 3 |
[CH3:1][C:2]([C:5]1[CH:9]=[C:8]([C:10]([NH:12][C:13]2[CH:14]=[C:15]([CH:19]=[CH:20][CH:21]=2)[C:16](Cl)=[O:17])=[O:11])[N:7]([CH2:22][CH3:23])[N:6]=1)([CH3:4])[CH3:3].[F:24][CH2:25][CH2:26][OH:27].C(N(CC)CC)C>ClCCl.CN(C1C=CN=CC=1)C>[CH3:1][C:2]([C:5]1[CH:9]=[C:8]([C:10]([NH:12][C:13]2[CH:14]=[C:15]([CH:19]=[CH:20][CH:2... | 2 |
C(C1=CC=CC=C1)OC1=C(C=CC(=C1)OCC1=CC=CC=C1)/C=C/C(=O)OCC>CO[H].O.O.[Pd].[HH].C(C)(=O)OCC>OC1=C(C=CC(=C1)O)CCC(=O)OCC | 3 |
C(C)(=S)O.BrCCCCCCCCCCCCCC>CO[H].Cl.C[O-].[Na+]>C(CCCCCCCCCCCCC)CC(=S)O | 3 |
O1CCN(CC1)C1=CC=C(N)C=C1.ClC1=NC=C(C(=N1)C=1C=C(C=CC1)NC(C=C)=O)Cl>>ClC=1C(=NC(=NC1)NC1=CC=C(C=C1)N1CCOCC1)C=1C=C(C=CC1)NC(C=C)=O | 5 |
BrC1=CC(=C(C=C1)NC1=C(C(=CC(=C1[N+](=O)[O-])F)OC)F)F>CCO[H].S(=O)([O-])S(=O)[O-].[Na+].[Na+]>BrC1=CC(=C(C=C1)NC=1C(=C(C=C(C1F)OC)F)N)F | 3 |
C1(=CC=CC=C1)CS(=O)(=O)N.C(C)OC(=O)C=1C=C(C(=NC1C)N1CC(C1)C(=O)O)OCCCC(=O)OC>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C1=CC=CC=C1)S(=O)(=O)NC(=O)C1CN(C1)C1=NC(=C(C(=O)OCC)C=C1OCCCC(=O)OC)C | 3 |
[CH3:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8]C)=[O:7])=[CH:4][C:3]=1[NH:12][C:13]1[CH:14]=[C:15]2[C:19](=[CH:20][CH:21]=1)[C:18](=[O:22])[N:17]([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH2:16]2.[OH-].[K+]>CCO.O>[CH3:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([OH:8])=[O:7])=[CH:4][C:3]=1[NH:12][C:13]1[CH:14]=[C:15]2[C:19... | 2 |
[N+](=O)([O-])C1=C(N)C=CC=C1.CC=1C(=C(C(=O)O)C=CC1C)I>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[Cu]>[N+](=O)([O-])C1=C(C=CC=C1)NC1=C(C(=O)O)C=CC(=C1C)C | 3 |
Cl.N[C@H]1[C@@H](COCC1)O.BrC1=C(C2=C(N=C(N=C2)Cl)N(C1=O)C1CCCC1)C>O.CS(=O)C.C(C)(C)N(C(C)C)CC>BrC1=C(C2=C(N=C(N=C2)N[C@H]2[C@@H](COCC2)O)N(C1=O)C1CCCC1)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)COC1=CC=C(C=C1)C(=O)OC>ClCCl.C(=O)(C(F)(F)F)O>COC(C1=CC=C(C=C1)OCC1CCNCC1)=O | 3 |
Cl.Cl.N12C[C@H](C(CC1)CC2)N.OC=1C=C2C(N=C(O2)C2=CC=CC=C2)=C(C1)C(=O)O>N(C)(C)C=O.ClCCl.CCN(CC)CC.Cl.C(C)N=C=NCCCN(C)C.OC1=CC=CC=2NN=NC21>N12C[C@H](C(CC1)CC2)NC(=O)C=2C=C(C=C1C2N=C(O1)C1=CC=CC=C1)O | 3 |
[C:1](O)(=[O:4])[C:2]#[CH:3].N1(C(N2C=CN=C2)=O)C=CN=C1.[CH2:18]([C:20]1[N:21]=[C:22]([CH2:27][C:28]([C:30]2[CH:35]=[CH:34][C:33]([F:36])=[CH:32][CH:31]=2)=[O:29])[NH:23][C:24]=1[CH2:25][CH3:26])[CH3:19]>>[CH2:25]([C:24]1[NH:23][C:22]2[N:21]([C:20]=1[CH2:18][CH3:19])[C:1](=[O:4])[CH:2]=[CH:3][C:27]=2[C:28](=[O:29])[C:30... | 1 |
[Si](C)(C)(C(C)(C)C)OC1=CC=C(C=C1)B(O)O.C[Si](C1=NNC(=C1)C(=O)OCC)(C)C>>[Si](C)(C)(C(C)(C)C)OC1=CC=C(C=C1)N1N=C(C=C1C(=O)OCC)[Si](C)(C)C | 5 |
COC1=C(C2=CC=C(C=C2C=C1)OC)C(=O)C1=CC=C(C=C1)OCCN1CCCCC1>>COC=1C=C2C=CC(=C(C2=CC1)C(C1=CC=C(C=C1)OCCN1CCCCC1)=O)O | 5 |
[NH2:1][CH2:2][C:3]1[N:7]2[CH:8]3[CH2:19][CH:10]([C:11]4[CH:16]=[C:15]([F:17])[C:14]([Br:18])=[CH:13][C:12]=4[C:6]2=[N:5][C:4]=1[C:20]([NH2:22])=[O:21])[CH2:9]3.[OH:23][C:24]1([C:27](O)=[O:28])[CH2:26][CH2:25]1>>[Br:18][C:14]1[C:15]([F:17])=[CH:16][C:11]2[CH:10]3[CH2:9][CH:8]([CH2:19]3)[N:7]3[C:3]([CH2:2][NH:1][C:27]([... | 1 |
[CH2:1]([O:8][C:9]1[C:10]2[C:11](=[CH:27][N:28]([CH2:30][C:31]3[CH:36]=[CH:35][C:34]([O:37][CH3:38])=[CH:33][CH:32]=3)[N:29]=2)[N:12]=[C:13]([NH:15][C:16]2[CH:21]=[CH:20][C:19]([C:22]([F:25])([F:24])[F:23])=[CH:18][C:17]=2[Cl:26])[N:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CN(C)C=O.O.[Na].I[CH2:47][CH3:48]>O1CCCC... | 2 |
C(C)(C)(C)OC(=O)NCC=1C=C(C=CC1)B(O)O.ClC=1N=NC(=CC1)C(F)(F)F>>C(C)(C)(C)OC(NCC1=CC(=CC=C1)C=1N=NC(=CC1)C(F)(F)F)=O | 5 |
O=C(CNC(=O)C=1N=NC(=CC1)Cl)N1CCN(CC1)C(C1=C(C=CC=C1)C(F)(F)F)=O>>O=C(CNC(=O)C=1N=NC(=CC1)C1=CC=CC=C1)N1CCN(CC1)C(C1=C(C=CC=C1)C(F)(F)F)=O | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C1=CC=CC=C1)N1CC2CC=3C=CC=NC3C(C1)C2>CO[H].O.O.[Pd].C(=O)[O-].[NH4+]>C12C3=NC=CC=C3CC(CN(C1)C=O)C2.C12C3=NC=CC=C3CC(CN(C1)C(=O)OC(C)(C)C)C2 | 3 |
BrC=1C=C2CCCNC2=CC1>N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>N1CCCC2=CC(=CC=C12)C#N | 3 |
C(C1=CC=CC=C1)OC1=C(C(=C(C(=C1)F)[N+](=O)[O-])F)C>CO[H].[HH].[Pd].C(C)(=O)O>NC1=C(C(=C(C=C1F)O)C)F | 3 |
[N+](=O)([O-])C1=CC=C(C=C1)O.N([C@@H](C)C(=O)N[C@@H](CCC(OCC1=CC=CC=C1)=O)C(=O)O)C(=O)OC(C)(C)C>C(C)(=O)OCC.C1(CCCCC1)N=C=NC1CCCCC1>N([C@@H](C)C(=O)N[C@@H](CCC(OCC1=CC=CC=C1)=O)C(=O)OC1=CC=C([N+](=O)[O-])C=C1)C(=O)OC(C)(C)C | 3 |
[CH2:1]([N:5]1[C:9]([C:10]2[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[CH:12][C:11]=2[O:18][CH2:19][O:20][CH3:21])=[C:8]([C:22](OCC)=[O:23])[N:7]=[CH:6]1)[CH2:2][CH2:3][CH3:4].[H-].[H-].[H-].[H-].[Li+].[Al+3]>C1COCC1>[CH2:1]([N:5]1[C:9]([C:10]2[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[CH:12][C:11]=2[O:18][CH2:19][O:20][CH3:21]... | 1 |
BrC1=CC=C(C(C=O)=C1)OC.[Br-].COCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]>BrC1=CC(=C(C=C1)OC)C=CCCOC | 3 |
BrC1=CC(=C(C=C1)Cl)Cl.N1(CCCCC1)CCCOC1=CC=C(C=C1)N1CCNCC1>C1(=CC=CC=C1)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>ClC=1C=C(C=CC1Cl)N1CCN(CC1)C1=C... | 3 |
BrC1=C(C#N)C=C(C=C1)F>>FC=1C=CC(=C(C#N)C1)B1OC(C(O1)(C)C)(C)C | 5 |
Cl.Cl.[CH3:3][O:4][C:5](=[O:14])[C@H:6]([CH2:8][C:9]1[N:13]=[CH:12][NH:11][CH:10]=1)[NH2:7].Cl[C:16]1[N:21]=[C:20]([N:22]2[CH:27]=[C:26]([CH:28]3[C:34]4[CH:35]=[CH:36][C:37]([CH3:39])=[CH:38][C:33]=4[CH:32]=[CH:31][C:30]4[CH:40]=[C:41]([CH3:44])[CH:42]=[CH:43][C:29]3=4)[C:25](=[O:45])[NH:24][C:23]2=[O:46])[CH:19]=[CH:1... | 1 |
BrC=1C=NC(=C(C(=O)N(C)OC)C1)Cl>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-].OS(=O)(=O)[O-].[K+]>BrC=1C=NC(=C(C=O)C1)Cl | 3 |
C([Li])CCC.C([NH:9]C(C)C)(C)C.C([N-]C(C)C)(C)C.[Li+].[C:21]([C:24]1[CH:37]=[CH:36][C:35]2[S:34][C:33]3[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=3)[NH:27][C:26]=2[CH:25]=1)(=[O:23])[CH3:22].[N:38]12[CH2:45][CH2:44][CH:41]([CH2:42][CH2:43]1)[C:40](=[O:46])[CH2:39]2>C(Cl)(Cl)Cl.CO.O.C1COCC1.CCCCCC>[NH3:9].[CH:25]1[C:26]2[NH:2... | 1 |
[Cl:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]([CH2:8]O)[CH:3]=1.[C:10]1(=[O:20])[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[C:12](=[O:19])[NH:11]1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>O1CCCC1>[Cl:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]([CH2:8][N:11]2[C:12](=[O:19])[C:13]3[C:18](=[CH:17][CH:16]=[CH:15][C... | 2 |
O=C1N(C(C1NC(COC1=CC=CC=C1)=O)SNCCC)C(C(=O)OC)C(=C)C>ClCCl.Cl>ClC1(CS[C@H]2N(C1C(=O)OC)C(C2NC(COC2=CC=CC=C2)=O)=O)C | 3 |
ClCCCCC1=CC(=NN1CC)C#N>BrBr.C(C)(=O)O.C(C)(=O)[O-].[K+]>BrC=1C(=NN(C1CCCCCl)CC)C#N | 3 |
ON1C(CC(CC1(C)C)NC(C)=O)(C)C>S(O)(O)(=O)=O.C(C)(C)O>S([O-])(O)(=O)=O.O[NH+]1C(CC(CC1(C)C)NC(C)=O)(C)C | 3 |
CC1(OB(OC1(C)C)C=1CCOCC1)C.BrC1=NN2C(N(C3=C(C2=O)CN(C3=O)C(C)C)CC(=O)OC)=C1>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]>O1CCC(=CC1)C1=NN2C(N(C3=C(C2=O)CN(C3=O)C(C)C)CC(=O)OC)=C1 | 3 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([F:8])[C:3]=1[N:9]1[C:14]2[N:15]=[C:16](S(C)=O)[N:17]=[C:18]([C:19]3[CH:20]=[C:21]([CH:32]=[CH:33][C:34]=3[CH3:35])[C:22]([NH:24][C:25]3[CH:30]=[CH:29][C:28]([F:31])=[CH:27][CH:26]=3)=[O:23])[C:13]=2[CH2:12][NH:11][C:10]1=[O:39].C(N(C(C)C)CC)(C)C.[CH3:49][N:50]([CH3:54])[CH2:51][CH2... | 1 |
BrC=1C=NC(=C(C(=O)OCC)C1)CCl>C1CCCO1.[H-].[Na+].[Cl-].[NH4+].CN(C)CCO>BrC=1C=NC(=C(C(=O)O)C1)COCCN(C)C | 3 |
[CH2:1]([O:3][C:4]([C:6]1[C:7]2[S:14][CH:13]=[C:12]([CH2:15][O:16][C:17]3[CH:22]=[C:21]([NH2:23])[CH:20]=[CH:19][C:18]=3[CH3:24])[C:8]=2[CH:9]=[N:10][CH:11]=1)=[O:5])[CH3:2].[C:25](Cl)(=[O:34])[C:26]1[CH:31]=[CH:30][CH:29]=[C:28]([O:32][CH3:33])[CH:27]=1>>[CH2:1]([O:3][C:4]([C:6]1[C:7]2[S:14][CH:13]=[C:12]([CH2:15][O:1... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([OH:11])[C:5](=[CH:9][CH:10]=1)[C:6]([OH:8])=[O:7].[Cl:12][C:13]1[S:14][C:15]([Cl:22])=[CH:16][C:17]=1[S:18](Cl)(=[O:20])=[O:19].C([O-])([O-])=O.[Na+].[Na+].CCOC(C)=O>O1CCOCC1.O>[Cl:12][C:13]1[S:14][C:15]([Cl:22])=[CH:16][C:17]=1[S:18]([NH:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[C:4]... | 2 |
C1(=CC=CC=C1)O.FC1=C(C=O)C=C(C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C=1C=CC(=C(C=O)C1)OC1=CC=CC=C1 | 5 |
CO[CH:3]1[CH2:7][CH2:6][CH:5](OC)O1.[NH2:10][C:11]1[CH:19]=[CH:18][C:14]([C:15]([NH2:17])=[O:16])=[CH:13][C:12]=1[CH3:20].C([O-])([O-])=O.[Na+].[Na+]>CC(O)=O>[CH3:20][C:12]1[CH:13]=[C:14]([CH:18]=[CH:19][C:11]=1[N:10]1[CH:3]=[CH:7][CH:6]=[CH:5]1)[C:15]([NH2:17])=[O:16] | 1 |
C1(CC1)C1=CC(=NC=C1)C=1C=NC(=NC1)N1C=C(C2=CC=C(C=C12)C(=O)N1CCCC1)SC>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>C1(CC1)C1=CC(=NC=C1)C=1C=NC(=NC1)N1C=C(C2=CC=C(C=C12)C(=O)N1CCCC1)S(=O)C | 3 |
CN=C=O.NC1=CC=C2C(=NN(C(C2=C1)=O)C(C)C)Br>C1CCCO1.[H-].[Na+]>BrC1=NN(C(C2=CC(=CC=C12)NC(=O)NC)=O)C(C)C | 3 |
ClC[C@H](CO)O.C(C)(C)(C)NC=1N=C(C=C2C=CNC(C12)=O)Cl>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)NC=1N=C(C=C2C=CN(C(C12)=O)C[C@H](CO)O)Cl | 3 |
FC=1C(=C(C=CC1)C(=O)N1CCN(CC1)C=1SC(=CN1)C=1N=NN(N1)CC(=O)OCC)C(F)(F)F>>FC=1C(=C(C=CC1)C(=O)N1CCN(CC1)C=1SC(=CN1)C=1N=NN(N1)CC(=O)O)C(F)(F)F | 5 |
[F:1][C:2]([F:27])([F:26])[C:3]1[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[CH:18][C:4]=1[CH2:5][O:6][C:7]1[C:14]([O:15][CH3:16])=[CH:13][C:10]([CH:11]=O)=[C:9]([Cl:17])[CH:8]=1.[CH3:28][NH:29][C:30]1[CH2:34][S:33][C:32](=[O:35])[N:31]=1.CC(C)([O-])C.[K+]>C(O)C>[F:1][C:2]([F:26])([F:27])[C:3]1[CH:21]=[C:20]([C... | 2 |
Br[C:2]1[CH:3]=[C:4]([Cl:11])[C:5]([F:10])=[C:6]([CH:9]=1)[C:7]#[N:8].[NH:12]1[CH2:17][CH2:16][O:15][CH2:14][CH2:13]1.C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2C=CC=CC=2)C2C3OC4C(=CC=CC=4P(C4C=CC=CC=4)C4C=CC=CC=4)C(C)(C)C=3C=CC=2)C=CC=CC=1>C1(C)C=CC=CC=1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[Cl:11][C:4]1[C:5]([F:10])=[C:6]([CH:9]... | 1 |
[CH3:1][O:2][C:3]1[C:12]([NH:13][C:14](=[O:18])OCC)=[N:11][C:10]2[C:5](=[CH:6][CH:7]=[C:8]([O:19][CH3:20])[CH:9]=2)[N:4]=1.[CH3:21][O:22][C:23]1[CH:24]=[C:25]([N:29]2[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]2)[CH:26]=[CH:27][CH:28]=1>>[CH3:1][O:2][C:3]1[C:12]([NH:13][C:14]([N:32]2[CH2:31][CH2:30][N:29]([C:25]3[CH:26]=[CH... | 1 |
[OH:1][C:2]1[CH:21]=[CH:20][C:5]([C:6]([S:8][C:9]2[C:14]([F:15])=[C:13]([F:16])[C:12]([F:17])=[C:11]([F:18])[C:10]=2[F:19])=[O:7])=[CH:4][CH:3]=1.[C:22](Cl)([Cl:24])=[S:23].[OH-].[Na+].[Cl-].[Ca+2].[Cl-]>C(Cl)(Cl)Cl.O>[Cl:24][C:22]([O:1][C:2]1[CH:21]=[CH:20][C:5]([C:6]([S:8][C:9]2[C:14]([F:15])=[C:13]([F:16])[C:12]([F:... | 1 |
FC(C(=O)N[C@H]1CC[C@@H](C2=CC=CC=C12)O)(F)F>>N[C@H]1CC[C@@H](C2=CC=CC=C12)O | 5 |
[CH2:1]([C:3]1[C:4](=[O:19])[NH:5][C:6](=[O:18])[NH:7][C:8]=1[S:9][C:10]1[CH:15]=[C:14]([CH3:16])[CH:13]=[C:12]([CH3:17])[CH:11]=1)[CH3:2].[F:20][C:21]([F:35])([F:34])[C:22]1[CH:23]=[C:24]([CH:27]=[C:28]([C:30]([F:33])([F:32])[F:31])[CH:29]=1)[CH2:25]Br>>[F:20][C:21]([F:34])([F:35])[C:22]1[CH:23]=[C:24]([CH:27]=[C:28](... | 1 |
FC(F)(F)[C:3]([OH:5])=[O:4].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[NH2:22][C:23]1[C:24]([C:28]2[N:32]([C:33]3[CH:38]=[CH:37][C:36]([F:39])=[C:35]([Br:40])[CH:34]=3)C(=O)O[N:29]=2)=[N:25][O:26][N:27]=1.O=[CH:43][CH2:44][NH:45][C:46](=[O:52])[O:47][C:48]([CH3:51])([CH3:50])[CH3:49]>C1COCC1>[Br:40][C:35]1[CH:34]=[C:33]([N:... | 2 |
C[O:2][C:3]1[CH:4]=[N:5][CH:6]=[C:7]([C:9]#[C:10][C:11]2[N:12]=[C:13]([CH3:16])[S:14][CH:15]=2)[CH:8]=1.[Al](Br)(Br)Br>C(Cl)Cl>[CH3:16][C:13]1[S:14][CH:15]=[C:11]([C:10]#[C:9][C:7]2[CH:8]=[C:3]([OH:2])[CH:4]=[N:5][CH:6]=2)[N:12]=1 | 2 |
C(C)(=O)NNC(=O)C1=NN2C(CN(CCC2)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1>P(=O)(Cl)(Cl)Cl>CC1=NN=C(O1)C1=NN2C(CN(CCC2)C(=O)OCC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=C1 | 3 |
C1(CC1)N.OC1=C(C(=O)OC)C=CC(=C1)OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>C1(CC1)NC(C1=C(C=C(C=C1)OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)O)=O | 3 |
CI.BrC=1C(=C(C(=O)O)C=CC1)C>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C(=C(C(=O)OC)C=CC1)C | 3 |
CN.C(C)(C)OC(C)C.C(#C)C=1C=C(C(=O)O)C=CC1>>C(#C)C=1C=C(C(=O)NC)C=CC1 | 5 |
[C:1]([OH:4])(=[O:3])[CH3:2].[Br-].[Na+].CC1[CH:13]=[CH:12][C:11]([C:14]([C:16]23[CH2:25][CH:20]4[CH2:21][CH:22]([CH2:24][CH:18]([CH2:19]4)[CH2:17]2)[CH2:23]3)=[O:15])=[CH:10][CH:9]=1>O.O.O.O.C([O-])(=O)C.[Co+2].C([O-])(=O)C.O.O.O.O.C([O-])(=O)C.[Mn+2].C([O-])(=O)C.O>[C:16]12([C:14]([C:11]3[CH:12]=[CH:13][C:2]([C:1]([O... | 1 |
C(C)OC(=O)[C@H]1[C@@H](C1)C1=CC=C(C=C1)OC(C)(C)C>C(=O)(C(F)(F)F)O>C(C)OC(=O)[C@H]1[C@@H](C1)C1=CC=C(C=C1)O | 3 |
N[C@@H]1[C@H]([C@@H](N(C2=CC=C(C=C12)Br)C(C)=O)C1CC1)C.FC1=NC=CC=N1>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>BrC=1C=C2[C@@H]([C@H]([C@@H](N(C2=CC1)C(C)=O)C1CC1)C)NC1=NC=CC=N1 | 3 |
CN(C)\C=C/1\C(NCCC1=O)=O.BrC1=NC=C(C(=C1)NN)C>>BrC1=NC=C(C(=C1)N1N=CC=2C(NCCC21)=O)C | 5 |
C(C)OC(CC=1C=NC(=CC1)C1=C(C=C(C=C1)C(CC)(C1=CC(=C(C=C1)CCC(C(C)(C)C)O)C)CC)C)=O>>C(C)C(CC)(C1=CC(=C(C=C1)CCC(C(C)(C)C)O)C)C1=CC(=C(C=C1)C1=CC=C(C=N1)CC(=O)O)C | 5 |
C1(=CC=CC=C1)[C@@H](C)N.BrC=1C(=C(C=C(C=O)C1)OC)OC>CO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>C1(=CC=CC=C1)[C@@H](C)NCC1=CC(=C(C(=C1)OC)OC)Br | 3 |
ClC(C1=CC=C(C(N1)=O)C(=O)N)(F)F>>ClC(C1=CC=C(C(N1)=O)C(=O)O)(F)F | 5 |
C([CH:3]([C:38]([OH:40])=[O:39])[N:4]([C:19]([C:21]1[C:22]([CH3:37])=[N:23][N:24]([C:26]2[CH:31]=[C:30]([C:32]([F:35])([F:34])[F:33])[CH:29]=[CH:28][C:27]=2[Cl:36])[CH:25]=1)=[O:20])[C:5]1[CH:10]=[CH:9][C:8]([O:11][CH2:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[C:7]([C:17]#[N:18])[CH:6]=1)C.[OH-].[Na+]>C(O)C>[Cl:36][C:27]... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]3[N:14]=[CH:15][C:16]([C:17]([C:19]4[S:20][CH:21]=[CH:22][CH:23]=4)=[O:18])=[C:12]3[N:11]=[CH:10][CH:9]=2)[CH:5]=[CH:6][CH:7]=1.Br[CH2:25][CH2:26][CH2:27][C:28](Cl)=[O:29]>>[S:20]1[CH:21]=[CH:22][CH:23]=[C:19]1[C:17]([C:16]1[CH:15]=[N:14][N:13]2[C:8]([C:4]3[CH:3]=[C:2]([N:1]4[CH2:2... | 2 |
ClCCCOC1=CC=2C=C3N(C2C=C1)CCNC3=O>C([O-])([O-])=O.[K+].[K+].[I-].[K+].N1CCCCC1.C(C)C(=O)C>N1(CCCCC1)CCCOC1=CC=2C=C3N(C2C=C1)CCNC3=O | 3 |
[CH3:1][CH2:2][CH:3]([OH:6])[CH2:4][CH3:5].N1([C:12](N2C=CN=C2)=[O:13])C=CN=C1.CCN(C(C)C)C(C)C.Cl.[Cl:29][C:30]1[C:35]([O:36][CH3:37])=[C:34]([O:38][CH:39]2[CH2:44][CH2:43][NH:42][CH2:41][CH2:40]2)[N:33]=[CH:32][N:31]=1>C1COCC1>[CH2:2]([CH:3]([O:6][C:12]([N:42]1[CH2:43][CH2:44][CH:39]([O:38][C:34]2[C:35]([O:36][CH3:37]... | 1 |
NC(CN1N=CC(=C1)C1=CC2=C(C=C1OC)OCC1=C2N(N=C1C(=O)N(C)C(C)(C)C)C1=CC(=CC(=C1)Cl)Cl)=O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.[Cl-].[NH4+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)N(C(=O)C=1C2=C(N(N1)C1=CC(=CC(=C1)Cl)Cl)C=1C=C(C(=CC1OC2)OC)C2C(C2)C(N)=O)C | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([C:14]2[CH:19]=[CH:18][N:17]=[CH:16][C:15]=2[N+:20]([O-])=O)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]>CO.CCOC(C)=O.[Pd]>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][N:11]([C:14]2[CH:19]=[CH:18][N:17]=[CH:16][C:15]=2[NH2:20])[CH2:12][CH2:13]1)=[O:7])([CH3:4])([CH3:2])[CH3:... | 1 |
[Br-].C[Mg+].BrC=1C=CC(=C(C(=O)N(C)OC)C1)Cl>>BrC=1C=CC(=C(C1)C(C)=O)Cl | 5 |
C(C)(C)(C)OC(=O)N1CC(C1)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrC=1C(=C2CC[C@@H](N(C2=CC1)C(=O)OC)C)OC1CCC1>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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>... | 3 |
[NH:1]1[CH:5]=[CH:4][N:3]=[CH:2]1.[H-].[Na+].Br[CH2:9][C:10]1[CH:17]=[CH:16][C:13]([C:14]#[N:15])=[CH:12][CH:11]=1>CN(C=O)C>[N:1]1([CH2:9][C:10]2[CH:17]=[CH:16][C:13]([C:14]#[N:15])=[CH:12][CH:11]=2)[CH:5]=[CH:4][N:3]=[CH:2]1 | 1 |
Cl[CH2:2][C:3]([NH:5][CH2:6][CH:7]([C:9]1[CH:14]=[CH:13][C:12]([O:15][CH3:16])=[C:11]([O:17][CH3:18])[CH:10]=1)[OH:8])=[O:4].[OH-].[K+].O>C(O)C>[CH3:18][O:17][C:11]1[CH:10]=[C:9]([CH:7]2[O:8][CH2:2][C:3](=[O:4])[NH:5][CH2:6]2)[CH:14]=[CH:13][C:12]=1[O:15][CH3:16] | 1 |
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