smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[BH4-].[K+].C(C)(C)(C)OC(=O)N[C@H]1CN(CCC1)C1=C2C(=NC(=C1)C(=O)OC)N(C(N2CC2=C(C=CC=C2)C#N)=O)C>>C(C)(C)(C)OC(N[C@H]1CN(CCC1)C1=C2C(=NC(=C1)CO)N(C(N2CC2=C(C=CC=C2)C#N)=O)C)=O | 5 |
BrC1=CC(=CC=2C=C(SC21)C(=O)O)C(F)(F)F>>BrC1=CC(=CC=2C=CSC21)C(F)(F)F | 5 |
C(#N)C=1C=C(C=CC1)B(O)O.BrC1=NN(C=N1)C1=NC=CC=C1>C1(=CC=CC=C1)C.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>N1=C(C=CC=C1)N1N=C(N=C1)C=1C=C(C#N)C=CC1 | 3 |
[Cl-].FC1=CC(=C(C=C1)C[NH3+])S(=O)(=O)C.O=S1(N(CCCC1)C1=C2C=CC=NC2=C(C(=N1)C(=O)OC)O)=O>CCO[H].C(C)(C)N(C(C)C)CC>O=S1(N(CCCC1)C1=C2C=CC=NC2=C(C(=N1)C(=O)NCC1=C(C=C(C=C1)F)S(=O)(=O)C)O)=O | 3 |
FC1=C(C=CC(=C1)C1=C(N=CS1)C)[C@H](C)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>FC1=C(C=CC(=C1)C1=C(N=CS1)C)[C@H](C)N | 3 |
[CH2:1]([CH:8]([CH2:19][OH:20])[CH:9]([C:11]1[CH:16]=[CH:15][C:14]([Br:17])=[CH:13][C:12]=1F)[OH:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CC(C)([O-])C.[K+]>O1CCCC1>[CH2:1]([C@@H:8]1[C@@H:9]([OH:10])[C:11]2[C:16](=[CH:15][C:14]([Br:17])=[CH:13][CH:12]=2)[O:20][CH2:19]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
C(=O)(OC(C)(C)C)N1C[C@H](CC1)N.C(C)OC(C1=CN=C(C=C1Cl)Cl)=O>>ClC1=CC(=C(C=N1)C(=O)OCC)N[C@@H]1CN(CC1)C(=O)OC(C)(C)C | 5 |
C[Si](C)(C)[N-][Si](C)(C)C.[Li+].C1COCC1.[I-].[CH:17]1([CH2:22][P+](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[CH2:21][CH2:20][CH2:19][CH2:18]1.[CH2:42]([O:44][C:45](=[O:58])[C:46]([C:48]1[CH:53]=[CH:52][C:51]([S:54][CH:55]2[CH2:57][CH2:56]2)=[CH:50][CH:49]=1)=O)[CH3:43].Cl>C1COCC1>[CH:17]1([CH:22]=[C:46]([C:48]2[CH:53]=[CH... | 2 |
FC1=CC=C(C=O)C=C1.C12C(CC(C=C1)CC2)=O>O.C(C)OCC.C(C)(C)O.[OH-].[K+]>FC1=CC=C(C=C2C(C3C=CC2CC3)=O)C=C1 | 3 |
I[Si](C)(C)C.ClC=1C=C(C(=NC1)OC)C1=NC(=CC=C1C)NC(=O)C1(CC1)C1=CC2=C(OC(O2)(F)F)C=C1>C(Cl)(Cl)(Cl)[H]>ClC=1C=C(C(NC1)=O)C1=C(C=CC(=N1)NC(=O)C1(CC1)C1=CC2=C(OC(O2)(F)F)C=C1)C | 3 |
FC1=CC2=C(SCC(=N2)C2=CC=C(C=C2)C(F)(F)F)C=C1>O.CO[H].ClCCl.C(C)(=O)O.C(#N)[BH3-].[Na+]>FC1=CC2=C(SCC(N2)C2=CC=C(C=C2)C(F)(F)F)C=C1 | 3 |
P(=O)(O)([O-])[O-].[Na+].[Na+].ClCC(=O)NC(OCC)=O.NC=1N=NC(=CC1)I>>IC=1C=CC=2N(N1)C=C(N2)NC(OCC)=O | 5 |
BrC1=CC(=C(C=C1)N[C@H](CO)C)[N+](=O)[O-]>>NC1=C(C=CC(=C1)Br)N[C@H](CO)C | 5 |
COB1OC(C(O1)(C)C)(C)C.[Si](C)(C)(C(C)(C)C)O[C@@H]1CC[C@H](CC1)N1N=CC(=C1F)I>>[Si](C)(C)(C(C)(C)C)O[C@@H]1CC[C@H](CC1)N1N=CC(=C1F)B1OC(C(O1)(C)C)(C)C | 5 |
C(C)(C)(C)OC(N(C)C=1C(=NC=CC1)N)=O>C1CCCO1.BrN1C(CCC1=O)=O>C(C)(C)(C)OC(N(C)C=1C(=NC=C(C1)Br)N)=O | 3 |
ClCC1OC1.C(C)(=O)NC1=C(C=CC=C1)O>N(C)(C)C=O.[H-].[Na+].CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC>O1CC(NC2=C1C=CC=C2)CO | 3 |
C(C=1C(O)=CC=CC1)(=O)OC>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>COCCOC1=C(C(=O)OC)C=CC=C1 | 3 |
ClC=1C(=NC=CC1)N1C(=CC=C1SC#N)C=O>O.C(C)(=O)O.O.O.O.O.O.O.O.O.O.[S-2].[Na+].[Na+]>ClC=1C(=NC=CC1)N1C(=CC=C1S)C=O | 3 |
F[B-](F)(F)CNC(OC(C)(C)C)=O.[K+].IC=1C=C(C2=C(N(C=N2)C)C1C(C)O)C1=CC=C(C=C1)OC(F)(F)F>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].Nc1ccccc1-c2ccccc2[Pd]Cl.CCCCP([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)C4)[C@@]67C[C@@H]8C[C@@H](C[C@@H](C8)C6)C7>C(C)(C)(C)OC(NCC=1C=C(C2=C(N(C=N2)C)C1C(C)O)C1=CC=C(C=C1)OC(F)(F)F)=O | 3 |
C(C)(C)(C)OC(NCC1=CC2=C(N(C(=N2)CN2C(C=C(C3=CC=CC=C23)OC)=O)CCCCF)C=C1)=O>>NCC1=CC2=C(N(C(=N2)CN2C(C=C(C3=CC=CC=C23)OC)=O)CCCCF)C=C1 | 5 |
N1C(CNCC1)=O.C(C)C1=CC(=C(OC2=C(C=C(C(=O)O)C=C2)F)C=C1F)OC>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.C(O)([O-])=O.[Na+].CCN=C=NCCCN(C)C>C(C)C1=CC(=C(OC2=C(C=C(C(=O)N3CC(NCC3)=O)C=C2)F)C=C1F)OC | 3 |
ClC=1C=C(C=CC1C1CCCCC1)/C=C/C(C)=O>[Na+].[BH4-].[HH].CC(=O)C>ClC=1C=C(C=CC1C1CCCCC1)CCC(C)=O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COC(C1=C(C=C(C=C1)Cl)NS(=O)(=O)C1=CC=C(C=C1)OCC1=CC=CC=C1)=O>C1CCCO1.C1(=CC=NC=C1)N(C)C.CCN(CC)CC>COC(C1=C(C=C(C=C1)Cl)N(C(=O)OC(C)(C)C)S(=O)(=O)C1=CC=C(C=C1)OCC1=CC=CC=C1)=O | 3 |
N1=C(C=C(C=C1)B(O)O)C.ClC=1C=CC2=C(N[C@H]3CCCN2C3)N1>O.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].CC(CC)O.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>CC1=NC=CC(=C1)C=1C=CC2=C(N[C@H]3CCCN2C3)N1 | 3 |
[CH3:1][N:2]([CH:4]=[C:5]1[CH2:10][CH:9]=[CH:8][C:7](=[CH:11][N:12]([CH3:14])[CH3:13])[CH:6]1Br)[CH3:3].C([Li])CCC.[Cl-].[CH3:22][In+:23][CH3:24]>CCCCCC>[CH3:1][N:2]([CH:4]=[C:5]1[CH2:10][CH:9]=[CH:8][C:7](=[CH:11][N:12]([CH3:14])[CH3:13])[CH:6]1[In:23]([CH3:24])[CH3:22])[CH3:3] | 1 |
BrC1=CC=C2C(=C1)NC(C21C(NC(CC1C1=C(C=CC(=C1)Cl)OC(CC)(C(=O)OC)CC)=O)C1=C(C=CC(=C1)F)C)=O>>BrC1=CC=C2C(=C1)NC(C21C(NC(CC1C1=C(C=CC(=C1)Cl)OC(CC)(C(=O)O)CC)=O)C1=C(C=CC(=C1)F)C)=O | 5 |
CS.[Na].ClC=1C2=C(N=C(N1)CCC(F)(F)F)SC(=C2)C>C1CCCO1>CC1=CC2=C(N=C(N=C2SC)CCC(F)(F)F)S1 | 3 |
BrC1=CC(=C(C=C1)O)[N+](=O)[O-]>N(C)(C)C=O.CC(=O)C.[I-].[Na+].C(=O)([O-])[O-].[Cs+].[Cs+].BrCC(=O)OC>COC(COC1=C(C=C(C=C1)Br)[N+](=O)[O-])=O | 3 |
CC(C)N.C(C)(C)(C)OC(=O)N[C@@H]1CN(CC1)C(C(F)(F)F)C=1C=CC=2N(C1)C(=NN2)C2=NC1=CC(=CC=C1C=C2)C(=O)O>>FC(C(C=1C=CC=2N(C1)C(=NN2)C2=NC1=CC(=CC=C1C=C2)C(NC(C)C)=O)N2C[C@H](CC2)NC(OC(C)(C)C)=O)(F)F | 5 |
C1COCCN1.[N+](=O)([O-])C1=CC(=C(C=C1)CC=O)S(=O)(=O)C(F)(F)F>C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>[N+](=O)([O-])C1=CC(=C(CCN2CCOCC2)C=C1)S(=O)(=O)C(F)(F)F | 3 |
ClC1=CC=C(C=C1)C(C(=O)C1=CC=C(C=N1)NC(OC(C)(C)C)=O)(F)F>Cl>NC=1C=CC(=NC1)C(C(F)(F)C1=CC=C(C=C1)Cl)=O | 3 |
[Br:1][C:2]1[C:11]2[C:6](=[C:7]([F:13])[CH:8]=[C:9]([CH3:12])[CH:10]=2)[CH2:5][CH2:4][C:3]=1[CH:14]=[CH2:15].ClC1C(=O)C(C#N)=C(C#N)C(=O)C=1Cl>ClCCCl>[Br:1][C:2]1[C:11]2[C:6](=[C:7]([F:13])[CH:8]=[C:9]([CH3:12])[CH:10]=2)[CH:5]=[CH:4][C:3]=1[CH:14]=[CH2:15] | 2 |
Cl[C:2]1[N:7]=[C:6]([NH:8][CH:9]2[CH2:12][CH2:11][CH2:10]2)[CH:5]=[C:4]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[N:3]=1.[CH3:19][O:20][C:21]([C:23]1([C:27]2[CH:32]=[CH:31][C:30]([NH2:33])=[CH:29][CH:28]=2)[CH2:26][CH2:25][CH2:24]1)=[O:22]>C(O)CCC>[CH3:19][O:20][C:21]([C:23]1([C:27]2[CH:28]=[CH:29][C:30]([NH:33][... | 2 |
ClC=1C=C(C=CC1I)[N+](=O)[O-]>>ClC=1C=C(C=CC1C(F)(F)F)[N+](=O)[O-] | 5 |
ClC(C(=O)OCC)=O.BrC=1C=C(C(N)=NO)C=C(C1O)Br>c1ccncc1>BrC=1C=C(C=C(C1O)Br)C1=NOC(=N1)C(=O)OCC | 3 |
N(=O)C1=CC=C(C=C1)CO>ClCCl.C(C)C(C(=O)O)(CC)C1=C(C=CC=C1)I(=O)=O>N(=O)C1=CC=C(C=O)C=C1 | 3 |
[CH3:1][O:2][CH2:3][CH:4]([NH:6][C:7]1[CH:12]=[C:11]([Sn](C)(C)C)[N:10]=[CH:9][N:8]=1)[CH3:5].[Cl:17][C:18]1[N:23]=[C:22](Cl)[CH:21]=[CH:20][N:19]=1>CN1CCCC1=O.O.[Cu](I)I.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>[Cl:17][C:18]1[N:23]=[C:22]([C:11]2[CH:12]=[C:7]([NH:6][... | 1 |
FC1=C(C(=O)O)C=CC(=C1F)O[Si](C(C)C)(C(C)C)C(C)C>C1CCCO1.B.C1CCOC1>FC1=C(C=O)C=CC(=C1F)O[Si](C(C)C)(C(C)C)C(C)C | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[N:11][C:12]([C:15]([F:18])([F:17])[F:16])=[N:13][CH:14]=2)=[CH:5][C:4]=1[CH2:19][NH:20][C:21]([C@@H:23]1[C@@H:27]([F:28])[CH2:26][CH2:25][N:24]1C(OC(C)(C)C)=O)=[O:22])#[N:2].Cl>>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[N:11][C:12]([C:15]([F:17])([F:18])[F:16])=[N:13][C... | 2 |
C(C)(C)OS(=O)(=O)CC>C1CCCO1.C(CCC)[Li].P(=O)(OCC)(OCC)Cl>C(C)(C)OS(=O)(=O)C(C)P(=O)(OCC)OCC | 3 |
[BH4-].[Na+].[CH3:3][C:4]1([CH3:14])[O:9][C:8]2[CH:10]=[CH:11][S:12][C:7]=2[C:6](=[O:13])[CH2:5]1.O>C(O)C>[OH:13][CH:6]1[CH2:5][C:4]([CH3:14])([CH3:3])[O:9][C:8]2[CH:10]=[CH:11][S:12][C:7]1=2 | 1 |
F[C@@H]1C[C@@]2(CCCN2C1)CO.BrC1=C(C=C2C(=NC(=NC2=C1F)Cl)N1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)C([2H])([2H])[2H]>N(C)(C)C=O.C1CCCO1.C(=O)([O-])[O-].[Cs+].[Cs+].N12CCN(CC1)CC2>BrC1=C(C=C2C(=NC(=NC2=C1F)OC[C@]12CCCN2C[C@@H](C1)F)N1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)C([2H])([2H])[2H] | 3 |
C(C)(C)(C)OC(N[C@H](CC1=CC=C(C=C1)OC1=NC=CC=C1C#N)CO)=O>Cl.O1CCOCC1>Cl.Cl.N[C@@H](CO)CC1=CC=C(C=C1)OC1=NC=CC=C1C#N | 3 |
NC1=CC=CC=C1.ClC=1C2=C(N=C(N1)N1CCN(CC1)C1=CC=CC=C1)CCS2>>C1(=CC=CC=C1)NC=1C2=C(N=C(N1)N1CCN(CC1)C1=CC=CC=C1)CCS2 | 5 |
C(C)(C)(C)OC(=O)N1C(=CC2=CC=C(C=C12)CO)C1=C(N=NC(=C1)C1=CC=NC=C1)OC>ClCCl.[O-2].[O-2].[Mn+4]>C(C)(C)(C)OC(=O)N1C(=CC2=CC=C(C=C12)C=O)C1=C(N=NC(=C1)C1=CC=NC=C1)OC | 3 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].C(OC(=O)CO[N:13]([C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=1[O:26][CH3:27])[CH2:14][C:15]([O:17]CC)=O)C.N.[O:30]1CC[CH2:32][CH2:31]1>>[CH3:27][O:26][C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=1[N:13]([CH2:14][CH2:15][OH:17])[CH2:32][CH2:31][OH:30] | 2 |
CC1=CC(=NC=C1)NCCCOC=1C=CC2=C(CC3=C(C(C2)CC(=O)OCC)C=CC=C3)C1>CCO[H].[OH-].[Na+]>CC1=CC(=NC=C1)NCCCOC=1C=CC2=C(CC3=C(C(C2)CC(=O)O)C=CC=C3)C1 | 3 |
Cl.C(C)(C)C1=C(C(=O)O)C=CC=N1.F[C@@H]1CN(CC1)C1=NC=CC(=C1N)C1=CC=CC=C1>N(C)(C)C=O.c1ccncc1.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>F[C@@H]1CN(CC1)C1=NC=CC(=C1NC(C1=CN=C(C=C1)C(C)C)=O)C1=CC=CC=C1 | 3 |
C(=O)(OC(C)(C)C)N1CCC(CC1)CC(=O)O.CSC1=CC=C(N)C=C1>>CSC1=CC=C(C=C1)NC(CC1CCN(CC1)C(=O)OC(C)(C)C)=O | 5 |
C(C)(C)(C)OC(=O)N1C=CC2=CC(=CC=C12)C=O.N[C@H](CC(C)C)C(=O)N>>C(C)(C)(C)OC(=O)N1C=CC2=CC(=CC=C12)CO | 5 |
Br[CH2:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:16]=[CH:15][CH:14]=[CH:13][C:10]=2[C:11]#[N:12])=[CH:5][CH:4]=1.BrCC1(CBr)C=CC(C2C=CC=CC=2C#N)=CC1.[C:35]([O:39][C:40]([NH:42][C:43]1[C:52]([N+:53]([O-:55])=[O:54])=[CH:51][CH:50]=[CH:49][C:44]=1[C:45]([O:47][CH3:48])=[O:46])=[O:41])([CH3:38])([CH3:37])[CH3:36]>>[C:35]([O:39]... | 1 |
I[C:2]1[C:3](=[O:23])[N:4]([CH:20]([CH3:22])[CH3:21])[C:5](=[O:19])[N:6]([C:9]2[CH:14]=[CH:13][CH:12]=[C:11]([C:15]([F:18])([F:17])[F:16])[CH:10]=2)[C:7]=1[CH3:8].[Br:24][C:25]1[C:30](B2OC(C)(C)C(C)(C)O2)=[CH:29][CH:28]=[CH:27][N:26]=1.C(=O)([O-])[O-].[Na+].[Na+].C1(P(C2CCCCC2)C2C=CC=CC=2C2C=CC=CC=2)CCCCC1>COCCOC.C1C=C... | 1 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([C:11]([O-])=[O:12])[CH:9]=2)[C:4]([N:14]2[CH2:19][CH2:18][N:17]([CH3:20])[CH2:16][CH2:15]2)=[N:3]1.[Li+].C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.CCN(CC)CC.[CH2:43]([NH2:50])[C:44]1[CH:49]=[CH:48][CH:47]=[CH:46][CH:45]=1>CN(C=O)C.C(OCC)(=O)C>[CH2:43]([NH:50][C:11]([C:8]1[CH:9]=[C:10]... | 2 |
[Cl:1][C:2]1[CH:18]=[CH:17][C:5]([O:6][C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[CH2:13][C:14](O)=[O:15])=[CH:4][CH:3]=1.CN(C)C=O.O=S(Cl)[Cl:26]>C1(C)C=CC=CC=1>[Cl:1][C:2]1[CH:18]=[CH:17][C:5]([O:6][C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[CH2:13][C:14]([Cl:26])=[O:15])=[CH:4][CH:3]=1 | 1 |
CN1N=CC(=C1)N.ClC1=NC=C(C(=N1)CCC1=C(C=CC=C1)C(C(=O)N)C)Cl>>ClC=1C(=NC(=NC1)NC=1C=NN(C1)C)CCC1=C(C=CC=C1)C(C(=O)N)C | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([CH2:8][CH2:9][NH:10][C:11]2[N:16]=[C:15]([C:17]3[CH:22]=[CH:21][CH:20]=[C:19]([CH2:23][N:24]([CH2:31][CH3:32])[CH:25]4[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]4)[CH:18]=3)[CH:14]=[CH:13][N:12]=2)[CH:5]=[CH:4][C:3]=1[OH:33].[N:34]1[CH:39]=[CH:38][C:37]([CH:40]=O)=[CH:36][CH:35]=1>>[Cl:1][C:2]1[CH... | 1 |
C1(=CC=C(C=C1)S(=O)(=O)O)C.C(C1=CC=CC=C1)OC([C@@H](N)CC(=O)OCC1=CC=CC=C1)=O.CC(C)(C)OC(=O)NC1(CC1)C(=O)O>>C(C1=CC=CC=C1)OC([C@@H](NC(=O)C1(CC1)NC(=O)OC(C)(C)C)CC(=O)OCC1=CC=CC=C1)=O | 5 |
BrC1=C2C(=NC=C1)N(C=C2)S(=O)(=O)C.C(C)(C)C1=C(NC2=CC=C(C=C12)C1CCN(CC1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C>O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.O1CCOCC1.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>C(C)(C)C1=C(NC2=CC=C(C=C12... | 3 |
BrCCO.ClS(=O)(=O)N=C=O.FC=1C=NC(=NC1)N>ClCCl.CCN(CC)CC.Cl>FC=1C=NC(=NC1)NS(=O)(=O)N1C(OCC1)=O | 3 |
CC1=NOC(=C1C1=CC=2N(C=3C=C(C=CC3C2N=C1)C(CC#N)=O)[C@@H](C1CCOCC1)C1=CC=CC=C1)C>C1CCCO1.CO[H].ClCCl.[Na+].[BH4-].Cl>CC1=C(C(=NO1)C)C1=CC=2N(C=3C=C(C=CC3C2N=C1)C(CC#N)O)[C@H](C1=CC=CC=C1)C1CCOCC1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrCC(=O)OCC.Cl.Cl.N1=C(C=CC=2CCCNC12)CCN>>C(C)OC(CN(CCC1=NC=2NCCCC2C=C1)C(=O)OC(C)(C)C)=O | 5 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]2)=[CH:4][CH:3]=1.[F:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[C:24]=1[NH:23][C:22](=[O:25])[C:21]([CH:26]=O)=[CH:20]2>>[F:14][C:15]1[CH:16]=[CH:17][CH:18]=[C:19]2[C:24]=1[NH:23][C:22](=[O:25])[C:21]([CH2:26][NH:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]... | 2 |
[CH3:1][C@H:2]1[C:40](=[CH2:41])[C@@H:39]2[O:42][C@@H:4]([CH2:5][CH2:6][C@@H:7]3[O:12][C@@H:11]([CH2:13][CH2:14][C@@:15]45[O:24][C@H:23]6[C@H:25]7[O:31][C@@H:30]([CH2:32][C:33]([CH2:35][C@@H:36]8[C@@H:45]([O:46][CH3:47])[C@@H:44]([CH2:48][C@H:49]([OH:52])[CH2:50]O)[O:43][C@H:37]8[CH2:38]2)=[O:34])[CH2:29][CH2:28][C@@H:... | 1 |
C(C1=CC=CC=C1)(=O)OCCC=C>C(Cl)(Cl)(Cl)[H].ClCCl.ClC=1C=C(C(=O)OO)C=CC1>C(C1=CC=CC=C1)(=O)OCCC1OC1 | 3 |
CN(CC#C)C.BrC=1C=C(C=C(C1)C(F)(F)F)N>>NC=1C=C(C=C(C1)C(F)(F)F)CC#CN(C)C | 5 |
[NH2:1][C:2]1[C:7]([OH:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH3:9].CCN(C(C)C)C(C)C.[C:19](N1C=CN=C1)(N1C=CN=C1)=[O:20]>C(Cl)Cl>[CH3:9][C:3]1[C:2]2[NH:1][C:19](=[O:20])[O:8][C:7]=2[CH:6]=[CH:5][CH:4]=1 | 1 |
CCOC([CH2:6][C:7]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)=[O:8])=O.[Na].C(OC(=O)C1C=CC=CC=1)(=O)C.NC(N)=O>>[C:7]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)(=[O:8])[CH3:6] | 2 |
ClC1=NC=CC(=C1)B(O)O.BrCC=1C=C(C(=C(C#N)C1)F)F>C1(=CC=CC=C1)C.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC1=NC=CC(=C1)CC=1C=C(C(=C(C#N)C1)F)F | 3 |
[Br:1][C:2]1[C:3]([OH:12])=[C:4]([CH:7]=[C:8]([O:10][CH3:11])[CH:9]=1)[CH:5]=O.Cl[CH2:14][C:15]([N:17]([CH3:19])[CH3:18])=[O:16].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[Br:1][C:2]1[C:3]2[O:12][C:14]([C:15]([N:17]([CH3:19])[CH3:18])=[O:16])=[CH:5][C:4]=2[CH:7]=[C:8]([O:10][CH3:11])[CH:9]=1 | 1 |
COC(=O)C1=CC=C2CC(OC(C2=C1O)=O)C>CCO[H].[OH-].[Na+]>OC=1C(=CC=C2CC(OC(C12)=O)C)C(=O)O | 3 |
CC[O:3][C:4]([CH:6]1[C:11](=O)[CH2:10][CH2:9][CH2:8][CH2:7]1)=O.[CH3:13][NH:14][NH2:15]>C1(C)C=CC=CC=1>[CH3:13][N:14]1[C:4](=[O:3])[CH:6]2[C:11]([CH2:10][CH2:9][CH2:8][CH2:7]2)=[N:15]1 | 2 |
BrC1C=CC=CC=1OC1C=CC=CC=1Br.C([C:20]([N:22]1[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]1)=[O:21])(C)(C)C.[CH3:28][C:29]([CH3:32])([O-:31])[CH3:30].[Na+].[Br-]>C1(C)C=CC=CC=1.C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1>[C:20]([N:22]1[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]... | 1 |
ClC1=C(C=CC=C1)S(=O)(=O)NC1=NC(=C(C=C1)C=1C=C2C=NC(=NC2=C(C1)CC)F)C.F[C@H]1C[C@@H](CC[C@H]1N)N(C)C>C(C)(C)N(C(C)C)CC.C(CCC)O>ClC1=C(C=CC=C1)S(=O)(=O)NC1=NC(=C(C=C1)C=1C=C2C=NC(=NC2=C(C1)CC)N[C@H]1[C@H](C[C@@H](CC1)N(C)C)F)C | 3 |
ClC=1C=C2CCNCC2=C(C1)[C@H]1N(CCC1)C(=O)OC(C)(C)C.C12COCC(CC1)N2C(=O)OC2=CC=C(C=C2)[N+](=O)[O-]>C([O-])([O-])=O.[K+].[K+].CN(C(C)=O)C>ClC=1C=C2CCN(CC2=C(C1)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C(=O)N1C2COCC1CC2 | 3 |
N[C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[C:4]([CH3:9])[N:3]=1.N([O-])=O.[Na+].[Cl-:14].[Na+].[OH-].[Na+]>Cl.O>[Cl:14][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[C:4]([CH3:9])[N:3]=1 | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C=1OC(=NN1)CN(C)CC1=C(C=CC(=C1)Cl)N>C1(=CC=CC=C1)C.C(=O)(C(F)(F)F)O>ClC1=CC2=C(N3C(=NN=C3CN(C2)C)C2CCNCC2)C=C1 | 3 |
[C:1]([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](Cl)=[C:17]3[CH:16]=[N:15]2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[OH:24][C:25]1[CH:30]=[CH:29][C:28]([C:31](=[O:33])[CH3:32])=[CH:27][CH:26]=1>CN(C)C=O>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C:18]3=[N:19... | 1 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[C:9]([O:13][CH2:14][CH2:15][CH2:16][CH3:17])(=[O:12])[CH:10]=[CH2:11].C(C1C=CC=CC=1C=C)=C>>[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[C:9]([O:13][CH2:14][CH2:15][CH2:16][CH3:17])(=[O:12])[CH:10]=[CH2:11] | 1 |
C(C)(C)(C)OC(=O)N1C=C(C=C1)C1=C(C=C(C=C1)S(=O)(=O)C1=CC(=CC=C1)F)C(=O)OCC>CO[H].O.O.[Pd].[HH]>C(C)(C)(C)OC(=O)N1CC(CC1)C1=C(C=C(C=C1)S(=O)(=O)C1=CC(=CC=C1)F)C(=O)OCC | 3 |
O.Cl.N1CCC(CC1)=O.ClC1=C(C=C(C=C1)Cl)NN>FC(CO)(F)F>ClC1=CC=C(C=2C3=C(NC12)CCNC3)Cl | 3 |
Cl.Cl.[N:3]12[CH2:10][CH2:9][CH:6]([CH2:7][CH2:8]1)[C@@H:5]([O:11][C:12](=[O:21])[CH:13]([NH2:20])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)[CH2:4]2.[CH:22]([C:24]1[S:28][C:27]([C:29]([O:31][CH:32]([C:43]2[CH:48]=[CH:47][C:46]([O:49][CH3:50])=[C:45]([O:51][CH2:52][CH3:53])[CH:44]=2)[CH2:33][C:34]2[C:39]([Cl:40])=[... | 1 |
COC(CCC(=O)CBr)=O.BrC=1C(=C(C(=NC1)N)F)OC>CCO[H]>BrC=1C(=C(C=2N(C1)C=C(N2)CCC(=O)OCC)F)O | 3 |
C1OC2=C(C=O)C=CC=C2O1>>C1OC2=C(C(=O)O)C=CC=C2O1 | 5 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([O:12][CH3:13])[CH:10]=2)[CH:5]=[C:4]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[N:3]=1.[CH2:20]([N:22]1[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]1)[CH3:21].C(=O)([O-])[O-].[K+].[K+].C(OCC)(=O)C>O>[ClH:1].[ClH:1].[CH2:20]([N:22]1[CH2:27][CH2:26][N:25]([C:2]2[C:11]3[C:6](=[... | 1 |
NC1CCN(CC1)C(=O)OC(C)(C)C.C1(CCCCC1)N1C2=C(N(C(C(C1)(F)F)=O)C)C=NC(=N2)NC2=CC=C(C(=O)O)C=C2>>C(C)(C)(C)OC(=O)N1CCC(CC1)NC(C1=CC=C(C=C1)NC=1N=CC2=C(N(CC(C(N2C)=O)(F)F)C2CCCCC2)N1)=O | 5 |
[CH:1]1([CH2:7][C@H:8]([NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:19])[C:9]([N:11](OC)[CH3:12])=[O:10])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH2:23](N)C.CCO.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>CN(C=O)C>[CH:1]1([CH2:7][C@H:8]([NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:1... | 1 |
Cl[C:2]1[N:7]=[C:6]([NH:8][C@H:9]([CH3:12])[CH2:10][OH:11])[C:5]([C:13]2[S:14][CH:15]=[CH:16][CH:17]=2)=[CH:4][N:3]=1.[NH2:18][C:19]1[CH:24]=[CH:23][C:22]([S:25]([CH3:39])(=[N:27][C:28](=[O:38])[NH:29][C:30]2[CH:35]=[CH:34][C:33]([O:36][CH3:37])=[CH:32][CH:31]=2)=[O:26])=[CH:21][CH:20]=1>>[CH3:37][O:36][C:33]1[CH:32]=[... | 1 |
FC1=CC=CC(=N1)OC1=CC=C(C=C1)CCNC1=NC=NC2=NC=CN=C12>>COC1=CC=CC(=N1)OC1=CC=C(C=C1)CCNC1=NC=NC2=NC=CN=C12 | 5 |
C1(=CC=CC=C1)SC1=CC(=C(C=C1)F)F>CC#N.S(=O)(=O)(O[O-])[O-].[K+].[K+]>C1(=CC=CC=C1)S(=O)(=O)C1=CC(=C(C=C1)F)F | 3 |
[C:1]1([CH:8]=[CH:7][C:5]([OH:6])=[CH:4][CH:3]=1)[OH:2].I[CH:10]([CH3:12])[CH3:11].[OH-].[Na+]>C(O)C.O.[OH-].[K+]>[CH:10]([O:2][C:1]1[CH:8]=[CH:7][C:5]([OH:6])=[CH:4][CH:3]=1)([CH3:12])[CH3:11] | 1 |
C(C1=CC=CC=C1)OC=1C(=CC=C2C(=CN=CC12)C(=O)C1=CC(=C(C(=C1)OC)OCCC)OC)OCC>CCO[H].Cl>Cl.COC=1C=C(C=C(C1OCCC)OC)C(=O)C1=CN=CC2=C(C(=CC=C12)OCC)O | 3 |
C1(CC1)CCN(C=1C(=NN2C1SC=C2C2=C(C=C(C=C2OC)COCC)OC)OC)C2CCOCC2>O=S(=O)(O)C.C(C)(=O)OCC>CS(=O)(=O)O.C1(CC1)CCN(C=1C(=NN2C1SC=C2C2=C(C=C(C=C2OC)COCC)OC)OC)C2CCOCC2 | 3 |
O1CCCC=C1.O[C@H]1C[C@H]2CC([C@H]3[C@@H]4CC[C@H]([C@@H](CCC(=O)O)C)[C@]4(CC[C@@H]3[C@]2(CC1)C)C)=O>CO[H].[OH-].[Na+].O1CCOCC1.C1(=CC=C(C=C1)S(=O)(=O)O)C>O1C(CCCC1)O[C@H]1C[C@H]2CC([C@H]3[C@@H]4CC[C@H]([C@@H](CCC(=O)O)C)[C@]4(CC[C@@H]3[C@]2(CC1)C)C)=O | 3 |
C(#N)CC(=O)OCC.CC=1C=C(CN)C=CC1>CCO[H]>CC=1C=C(C=CC1)CNC(CC#N)=O | 3 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[NH:7][C:8](=[O:15])OCC(Cl)(Cl)Cl.[C:16]1([C:22]2[N:26]=[C:25]([N:27]3[CH2:32][CH2:31][NH:30][CH2:29][CH2:28]3)[S:24][N:23]=2)[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.C(N(C(C)C)CC)(C)C.O>CS(C)=O>[C:16]1([C:22]2[N:26]=[C:25]([N:27]3[CH2:32][CH2:31][N:30]([C:8]([NH:7][C:2]4[CH:3]=[CH... | 1 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]2[C:16](=[CH:17][CH:18]=1)[CH:15]=[C:14]([CH:19]=[O:20])[CH:13]=[CH:12]2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:21][CH2:22][CH2:23][O:24][CH2:25][Mg]Cl.[Cl-].[NH4+].Cl.C(OC(C)C)(C)C>O1CCCC1.C(OCC)(=O)C>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]2[C:16](=[CH:17][CH:18]=1)[CH:15]=[C:14]([CH:1... | 1 |
C1(CC1)CN.CC1=CC=C(C=N1)C=1C=CC2=C(N[C@H]3CCN2C3)N1>C1CCCO1.CCN(CC)CC.C(=O)(Cl)Cl>C1(CC1)CNC(=O)N1C2=C(N3CC[C@H]1C3)C=CC(=N2)C=2C=NC(=CC2)C | 3 |
C(C=C)Br.C1(CCCCC1)N1C(C2=CC(=CC=C2C1)N1CCN(CC1)CCCCC1(C2=CC=CC=C2C=2C=CC=CC12)C(NCC(F)(F)F)=O)=O>C1(=CC=CC=C1)C.[OH-].[Na+].C([O-])([O-])=O.[K+].[K+].S(=O)(=O)(O)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC>C1(CCCCC1)N1C(C2=CC(=CC=C2C1)N1CCN(CC1)CCCCC1(C2=CC=CC=C2C=2C=CC=CC12)C(NC(C(F)(F)F)CC=C)=O)=O | 3 |
C(C)OC(CC=1C=C(C(=CC1)OC)C1=C(C=C(C=C1)C(F)(F)F)CN(C(=NCC1=CC=CC=C1)NC#N)CC)=O>>C(C1=CC=CC=C1)N=C(N(CC)CC1=C(C=CC(=C1)C(F)(F)F)C1=CC(=CC=C1OC)CC(=O)O)NC#N | 5 |
[N:1]([C:4]1[C:5]([NH:11]C(=O)C(C)(C)C)=[N:6][CH:7]=[C:8]([F:10])[CH:9]=1)=[N+:2]=[N-:3].[ClH:18]>>[N:1]([C:4]1[C:5]([NH2:11])=[N:6][CH:7]=[C:8]([F:10])[CH:9]=1)=[N+:2]=[N-:3].[ClH:18] | 1 |
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