smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C[Sn](C)(C)C.BrC=1C(=NSC1NC(=O)[C@H]1[C@@H](C1)C)C1=CC=C(C=C1)OCC>N(C)(C)C=O.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]>C(C)OC1=CC=C(C=C1)C1=NSC(=C1C)NC(=O)[C@H]1[C@@H](C1)C | 3 |
O.NN.[O:4]1[CH:8]=[CH:7][CH:6]=[C:5]1[CH2:9][O:10][N:11]1C(=O)C2=CC=CC=C2C1=O.[OH-].[NH4+].C(Cl)[Cl:25]>>[ClH:25].[O:4]1[CH:8]=[CH:7][CH:6]=[C:5]1[CH2:9][O:10][NH2:11] | 1 |
C(#N)/C(/C(=O)NCC1OC(OC1)(C)C)=C\C1=CC2=CC=C(C=C2C=C1)N1CCCCC1>CO[H].Cl.CS(=O)C>C(#N)/C(/C(=O)NCC(CO)O)=C\C1=CC2=CC=C(C=C2C=C1)N1CCCCC1 | 3 |
C(OC(C(CC(O)=O)C(O)=O)=O)C.C([C:16](CC)([OH:51])[C:17]([CH2:23][CH2:24][C:25]1([CH2:31][CH2:32][O:33][Si:34]([C:47]([CH3:50])([CH3:49])[CH3:48])([C:41]2[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=2)[C:35]2[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=2)[CH2:30][CH2:29][CH2:28][CH2:27][CH2:26]1)([CH2:21][OH:22])[CH2:18][CH2:19][OH:20... | 1 |
ClCC(=O)N(C)C.C(C)(C)C=1C(=NNC1C=1C=C(C=2N(C1)N=CN2)OC)C2=NC=C(C(=C2)C)C2CCNCC2>N(C)(C)C=O.C1CCCO1.C(=O)(C(F)(F)F)O.CCN(CC)CC>C(C)(C)C=1C(=NNC1C=1C=C(C=2N(C1)N=CN2)OC)C2=CC(=C(C=N2)C2CCN(CC2)CC(=O)N(C)C)C | 3 |
C1(C)C=CC=CC=1.S(Cl)([Cl:10])=O.[C:12]([C:14]1[C:19](=O)[NH:18][C:17]([CH3:21])=[C:16]([C:22]([O:24][CH2:25][CH3:26])=[O:23])[CH:15]=1)#[N:13].CN(C=O)C>CCO>[Cl:10][C:19]1[C:14]([C:12]#[N:13])=[CH:15][C:16]([C:22]([O:24][CH2:25][CH3:26])=[O:23])=[C:17]([CH3:21])[N:18]=1 | 2 |
CCN(C(C)C)C(C)C.[F:10][C:11]1[CH:16]=[CH:15][C:14]([C:17]2[NH:21][N:20]=[C:19]([C:22]([OH:24])=O)[CH:18]=2)=[CH:13][CH:12]=1.FC1C=CC(C(=O)C)=CC=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl.Cl.[NH2:58][CH2:59][C:60]([N:62]1[CH2:67][CH2:66][CH:65]([O:68][C:69]2[CH:74]=[CH:73][CH:72]=[C:71]([C:75]([F:78])([F:77])[F:76])[CH:7... | 1 |
C(#N)C=1C(=C(C(=NC1C=C)C(=O)NC=1C=C2C(=NNC2=CC1)C1CC1)C)C>CCO[H].[HH].[Pd]>C(#N)C=1C(=C(C(=NC1CC)C(=O)NC=1C=C2C(=NNC2=CC1)C1CC1)C)C | 3 |
C[Si](C)(C)N=C=N[Si](C)(C)C.C1(CCCCC1)C=1C=C2C(CC3(COCCC3)OC2=CC1)=O>ClCCl.[Ti](Cl)(Cl)(Cl)Cl>C1(CCCCC1)C=1C=C2\C(\CC3(COCCC3)OC2=CC1)=N\C#N | 3 |
C1(CC1)C(=O)Cl.NC=1SC2=C(N1)C=CC(=C2)OC=2C=C(C=CC2)NC(C2=CC(=CC=C2)C(C)(C)C#N)=O>>C(#N)C(C)(C)C=1C=C(C(=O)NC2=CC(=CC=C2)OC2=CC3=C(N=C(S3)NC(=O)C3CC3)C=C2)C=CC1 | 5 |
[OH-].[Na+].[OH:3][CH:4]([C:6]1[CH:7]=[C:8]([C:24]([O:26]C)=[O:25])[CH:9]=[C:10]2[C:15]=1[O:14][C:13]([N:16]1[CH2:21][CH2:20][O:19][C@H:18]([CH3:22])[CH2:17]1)=[CH:12][C:11]2=[O:23])[CH3:5].O.Cl>CO>[OH:3][CH:4]([C:6]1[CH:7]=[C:8]([C:24]([OH:26])=[O:25])[CH:9]=[C:10]2[C:15]=1[O:14][C:13]([N:16]1[CH2:21][CH2:20][O:19][C@... | 1 |
[N:1]1([C:6]2[CH:17]=[CH:16][C:9]([O:10][CH2:11][CH2:12][CH2:13][CH2:14][NH2:15])=[CH:8][CH:7]=2)[CH:5]=[CH:4][N:3]=[CH:2]1.N1C=CC=CC=1.[CH3:24][O:25][C:26]1[CH:34]=[CH:33][C:29]([C:30](Cl)=[O:31])=[CH:28][CH:27]=1>ClCCl>[CH3:24][O:25][C:26]1[CH:34]=[CH:33][C:29]([C:30]([NH:15][CH2:14][CH2:13][CH2:12][CH2:11][O:10][C:9... | 1 |
ClC=1C=CC(=C(C1)C1=CC(N2[C@@H](CCC2=C1)C=1NC(=CN1)C1=CC(=CC=C1)B1OC(C(O1)(C)C)(C)C)=O)N1N=NN=C1>>ClC=1C=CC(=C(C1)C1=CC(N2[C@@H](CCC2=C1)C=1NC(=CN1)C=1C=C(C=CC1)B(O)O)=O)N1N=NN=C1 | 5 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].C([O:9][C:10]([CH:12]1[CH2:17][CH2:16][N:15]([C:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[N:21]=[CH:20][CH:19]=2)[CH2:14][CH2:13]1)=O)C.S([O-])([O-])(=O)=O.[Na+].[Na+]>O1CCCC1>[OH:9][CH2:10][CH:12]1[CH2:17][CH2:16][N:15]([C:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[N... | 1 |
C(OC(=O)[NH:7][C:8]1[CH:13]=[C:12]([CH3:14])[C:11]([Cl:15])=[CH:10][C:9]=1[NH:16][C:17](=[O:33])[CH2:18][C:19](=O)[C:20]1[CH:25]=[CH:24][CH:23]=[C:22]([C:26]2[CH:31]=[N:30][CH:29]=[CH:28][N:27]=2)[CH:21]=1)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[Cl:15][C:11]1[C:12]([CH3:14])=[CH:13][C:8]2[N:7]=[C:19]([C:20]3[CH:25]=[CH:24][C... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CC1CC(CNC1)CO>ClCCl.CCN(CC)CC>OCC1CN(CC(C1)C)C(=O)OC(C)(C)C | 3 |
FC=1C=C(C=C(C1)O)B(O)O.IC1=NN(C2=NC=NC(=C21)N)C(C)C=2C=C1C=CC=CN1C2C=2SC(=CC2)CN2CCOCC2>>NC1=C2C(=NC=N1)N(N=C2C=2C=C(C=C(C2)F)O)C(C)C=2C=C1C=CC=CN1C2C=2SC(=CC2)CN2CCOCC2 | 5 |
[C:1]1([C:7]2[CH2:11][CH:10]([C:12]([OH:14])=[O:13])[NH:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(=O)([O-])[O-].[Na+].[Na+].[C:21]([S:24][CH2:25][CH2:26][C:27](Cl)=[O:28])(=[O:23])[CH3:22]>O.C(OCC)(=O)C>[C:21]([S:24][CH2:25][CH2:26][C:27]([N:9]1[CH:10]([C:12]([OH:14])=[O:13])[CH2:11][C:7]([C:1]2[CH:2]=[CH:3][CH:4]... | 1 |
[Cl:1][C:2]1[CH:9]=[C:8]([Cl:10])[CH:7]=[C:4]([CH:5]=[O:6])[C:3]=1[OH:11].C([O-])([O-])=O.[K+].[K+].Br[CH2:19][CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>CN(C=O)C.O>[Cl:1][C:2]1[C:3]([O:11][CH2:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)=[C:4]([CH:7]=[C:8]([Cl:10])[CH:9]=1)[CH:5]=[O:6] | 1 |
O[C:2]1[C:10]([C:11]([O:13][CH3:14])=[O:12])=[C:9]2[N:5]([CH2:6][CH2:7][CH2:8]2)[C:4](=[O:15])[CH:3]=1.P(Cl)(Cl)([Cl:18])=O.CN(C)C1C=CC=CC=1>>[Cl:18][C:2]1[C:10]([C:11]([O:13][CH3:14])=[O:12])=[C:9]2[N:5]([CH2:6][CH2:7][CH2:8]2)[C:4](=[O:15])[CH:3]=1 | 1 |
Cl.Cl.ClC1=NN(C=C1NCC)C=1C=NC=CC1>>ClC1=NN(C=C1NCC)C=1C=NC=CC1 | 5 |
Cl[CH2:2][Si:3]([O:8][CH3:9])([O:6][CH3:7])[O:4][CH3:5].[C:10]([O-:15])(=[O:14])[C:11]([CH3:13])=[CH2:12].[K+]>C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[C:10]([O:15][CH2:2][Si:3]([O:8][CH3:9])([O:6][CH3:7])[O:4][CH3:5])(=[O:14])[C:11]([CH3:13])=[CH2:12] | 1 |
I[C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:11])[CH2:5]2.[Si:12]([C:16]#[CH:17])([CH3:15])([CH3:14])[CH3:13]>CN(C=O)C.[Cu]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>[CH3:13][Si:12]([C:16]#[C:17][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:1... | 1 |
FC1=C(C=C(C=C1)F)C(C=1C(=CC(=NC1)C(=O)N)C)S(=O)(=O)C1=CC=C(C=C1)F>>FC1=C(C=C(C=C1)F)C(C=1C(=CC(=NC1)C(=O)NCO)C)S(=O)(=O)C1=CC=C(C=C1)F | 5 |
BrC1=NC(=CC=C1)P(C1=CC=CC(=N1)Br)C1=CC=CC(=N1)Br>O(O[H])[H].C(Cl)(Cl)(Cl)[H]>BrC1=NC(=CC=C1)P(C1=CC=CC(=N1)Br)(C1=CC=CC(=N1)Br)=O | 3 |
FC(C1(NN1)C1=CC=C(C=C1)C(=O)C1=C(N)C=CC(=C1)C#C[Si](C)(C)C)(F)F>>FC(C1(N=N1)C1=CC=C(C=C1)C(=O)C1=C(N)C=CC(=C1)C#C[Si](C)(C)C)(F)F | 5 |
[C:1]([C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[N:6]([S:13]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)(=[O:15])=[O:14])[CH:5]=1)(=O)[CH3:2].[CH2:22]([NH2:25])[CH2:23][NH2:24].[BH4-].[Na+].O>C(O)C.O1CCOCC1.CCOCC>[C:16]1([S:13]([N:6]2[C:7]3[C:12](=[CH:11][CH:10]=[CH:9][CH:8]=3)[C:4]([CH:1]3[CH2:2][NH:25][CH... | 1 |
C(NO)(=O)C1C=CC=CC=1.C(=O)([O-])[O-].[K+].[K+].[C:17]1([CH3:28])[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[CH2:23][C:24]([O:26][CH3:27])=[O:25].[Br:29]N1C(=O)CCC1=O>C(#N)C>[Br:29][CH2:28][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[CH2:23][C:24]([O:26][CH3:27])=[O:25] | 1 |
Cl.CN.ClC1=CC(=CN=N1)N(C)CC=1N=C2N(C=C(C=C2N2C(N(C(C2)=O)C)=O)C2CC2)C1>CCO[H]>C1(CC1)C=1C=C(C=2N(C1)C=C(N2)CN(C)C2=CN=NC(=C2)NOC)N2C(N(C(C2)=O)C)=O | 3 |
[F:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:10]=1)C(O)=O.C[N:12]1[CH2:17]COCC1.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:25])C=CC=CC=1.[CH2:35]([OH:42])[C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1>ClCCCl>[CH2:35]([O:42][C:17](=[O:25])[NH:12][C:6]1[CH:5]=[N:4][CH:3]=[C:2]([F:1])[CH:10]=1)[C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:3... | 1 |
[N+](=O)([O-])C1=CC2=C(CNC(NC2)=O)C=C1>>NC1=CC2=C(CNC(NC2)=O)C=C1 | 5 |
CB(O)O.ClC=1C2=C(N=C(N1)C1=NC=CC=N1)CCN(C2)C2=CC=C(C=C2)S(=O)(=O)C>C1(=CC=CC=C1)C.N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>CC=1C2=C(N=C(N1)C1=NC=CC=N1)CCN(C2)C2=CC=C(C=C2)S(=O)(=O)C | 3 |
FC1=C(C=CC=C1)[N+](=O)[O-].C1(=CC=CC=C1)NCCN>C([O-])([O-])=O.[K+].[K+]>C1(=CC=CC=C1)NCCNC1=C(C=CC=C1)[N+](=O)[O-] | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC1=CN=CC=2CC[C@H](NOC21)C>N(C)(C)C=O>BrC1=CN=CC=2CN([C@@H](COC21)C)C(=O)OC(C)(C)C | 3 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([N:12]3[CH2:16][CH:15]([CH3:17])[CH2:14][C:13]3=[O:18])[CH:10]=2)[CH:5]=[N:4][CH:3]=1.[CH3:19][N:20]1[CH:24]=[C:23]([C:25]2[CH:30]=[CH:29][C:28](B3OC(C)(C)C(C)(C)O3)=[CH:27][CH:26]=2)[CH:22]=[N:21]1.C(=O)([O-])[O-].[Na+].[Na+].C(#N)C>O>[CH3:17][CH:15]1[CH2:16][N:12]([C:9]2[CH:10... | 2 |
COCCNCCOC.C(C1=CC=CC=C1)OC1=CC=C(C=C1)C=1C(N2C=CC3=C(C2=C(C1)C(=O)O)N=CN3C)=O>C1(=CC=CC=C1)C.ClCCl.ClS(Cl)=O.CCN(CC)CC>COCCN(C(=O)C=1C=C(C(N2C=CC3=C(C12)N=CN3C)=O)C3=CC=C(C=C3)OCC3=CC=CC=C3)CCOC | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[S:12][C:11]([C:13]([O:15][CH3:16])=[O:14])=[CH:10][C:9]=1[C:17]1[CH:22]=[CH:21][C:20]([O:23]C)=[CH:19][CH:18]=1.B(Br)(Br)Br.CO>C(Cl)Cl>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[S:12][C:11]([C:13]([O:15][CH3:16])=[O:14])=[CH:10][C:9]=1[C:17]1[CH:18]=[CH:19][C... | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)NC(C[C@@H]1CC[C@H](CC1)NC(OC(C)(C)C)=O)=O)(F)F>>N[C@@H]1CC[C@H](CC1)CC(=O)NC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F | 5 |
[Cl:1][C:2]1[CH:18]=[CH:17][C:5]([O:6][C:7]2[CH:12]=[CH:11][C:10]([OH:13])=[C:9]([CH2:14][CH:15]=[CH2:16])[CH:8]=2)=[CH:4][CH:3]=1>C(OCC)(=O)C.[Pd]>[Cl:1][C:2]1[CH:18]=[CH:17][C:5]([O:6][C:7]2[CH:12]=[CH:11][C:10]([OH:13])=[C:9]([CH2:14][CH2:15][CH3:16])[CH:8]=2)=[CH:4][CH:3]=1 | 1 |
[CH:1]([C:3]1[C:11]2[O:10][C:9]([CH3:13])([CH3:12])[CH2:8][C:7]=2[C:6]([CH3:14])=[C:5]([NH:15][C:16](=[O:22])[CH2:17][C:18]([CH3:21])([CH3:20])[CH3:19])[C:4]=1[CH3:23])=[O:2].[CH:24]([C:27]1[CH:34]=[CH:33][C:30]([CH2:31]Cl)=[CH:29][CH:28]=1)([CH3:26])[CH3:25]>>[OH:2][CH:1]([C:3]1[C:11]2[O:10][C:9]([CH3:12])([CH3:13])[C... | 1 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[O:12][CH2:11][C:10](=[O:13])[NH:9][C:8]=2[CH:14]=1)([O-])=O.[BH4-].[K+].[H][H]>CO.Cl[Cu]>[NH2:1][C:4]1[CH:5]=[CH:6][C:7]2[O:12][CH2:11][C:10](=[O:13])[NH:9][C:8]=2[CH:14]=1 | 1 |
C1(CC1)[N+]#[C-].C1(CCCCC1)C[C@@H](C(=O)NC(CC1C(NC(C1)(C)C)=O)C=O)NC(OC(C(C)(C)C1=CC(=CC=C1)Cl)C1=CC(=CC=C1)F)=O>O.ClCCl.C(=O)(C(F)(F)F)O.c1ccncc1>C1(CCCCC1)C[C@@H](C(=O)NC(CC1C(NC(C1)(C)C)=O)C(C(=O)NC1CC1)O)NC(OC(C(C)(C)C1=CC(=CC=C1)Cl)C1=CC(=CC=C1)F)=O | 3 |
C1(CC1)[Mg]Br.BrC=1C=NC=C(C1)C=O.C(C)(C)S(=O)(=O)N>>BrC=1C=C(C=NC1)C(NS(=O)(=O)C(C)C)C1CC1 | 5 |
[CH:1]1([N:7]=[C:8]=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C([N:12](CC)CC)C.Cl.[Cl:18][CH2:19][C:20]1[N:21]([CH2:33][CH2:34][CH2:35]N)[C:22]2[C:31]3[N:30]=[CH:29][CH:28]=[CH:27][C:26]=3[N:25]=[CH:24][C:23]=2[N:32]=1>ClCCl>[Cl:18][CH2:19][C:20]1[N:21]([CH2:33][CH2:34][CH2:35][N:7]([CH:1]2[CH2:6][CH2:5][CH2:4][CH2:3]... | 1 |
[C:1]([NH:20][C:21]1[S:22][CH:23]=[C:24]([C:26]([OH:28])=[O:27])[N:25]=1)([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH-].[K+].I[CH2:32][CH2:33][CH3:34].O>CS(C)=O.C(OCC)(=O)C>[CH2:32]([O:27][C:26]([C:24]1[N:25]=[C:21]([NH:20][C:... | 1 |
[C:1]([O:4][C:5]1[CH:6]=[C:7]2[C:12](=[CH:13][C:14]=1[O:15][C:16](=[O:18])[CH3:17])[NH:11][C:10](=[O:19])[C:9]([C:20]([OH:22])=O)=[CH:8]2)(=[O:3])[CH3:2].S(Cl)([Cl:25])=O>CN(C)C=O.C1C=CC=CC=1>[C:1]([O:4][C:5]1[CH:6]=[C:7]2[C:12](=[CH:13][C:14]=1[O:15][C:16](=[O:18])[CH3:17])[NH:11][C:10](=[O:19])[C:9]([C:20]([Cl:25])=[... | 1 |
FC(C=1C=C(C=CC1F)N1C(=NOC1=O)C1=NON=C1SCC(C)O)F>O.ClCCl>CS(=O)(=O)OC(CSC1=NON=C1C1=NOC(N1C1=CC(=C(C=C1)F)C(F)F)=O)C | 3 |
C(C)OC(N(C1=CC(=C(C=C1)N1CCOCC1)F)C[C@@H]1CO1)=O>N(C)(C)C=O.C1(C=2C(C(N1)=O)=CC=CC2)=O.[K]>C(C)OC(N(C1=CC(=C(C=C1)N1CCOCC1)F)C[C@@H](CN1C(C=2C(C1=O)=CC=CC2)=O)O)=O | 3 |
[F:1][C:2]([F:8])([F:7])[C:3]([CH3:6])([OH:5])[CH3:4].CCN(C(C)C)C(C)C.[C:18](=O)([O:26]C1C=CC=CN=1)[O:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][N:21]=1>CN(C1C=CN=CC=1)C>[C:18](=[O:26])([O:5][C:3]([CH3:6])([CH3:4])[C:2]([F:8])([F:7])[F:1])[O:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][N:21]=1 | 2 |
COC1=C(CNC2=C3C(=NC=N2)N(N=C3C3=CC=C(C(=O)NC2=NC=CC(=C2)C(F)(F)F)C=C3)[C@H]3C=2C=NN(C2CCC3)S(=O)(=O)C3=CC=C(C)C=C3)C=CC(=C1)OC>>NC1=C2C(=NC=N1)N(N=C2C2=CC=C(C(=O)NC1=NC=CC(=C1)C(F)(F)F)C=C2)[C@H]2C=1C=NNC1CCC2 | 5 |
[O:1]([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1B(O)O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:17][C:18]1[CH:23]=[C:22](Cl)[N:21]=[C:20]([NH2:25])[N:19]=1>>[Cl:17][C:18]1[CH:23]=[C:22]([C:9]2[CH:10]=[CH:11][CH:12]=[CH:13][C:8]=2[O:1][C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[N:21]=[C:20]([NH2:25])[N:19]=1 | 2 |
C(C)(C)(C)OC(N(C)CCC1=C(C=CC(=C1)F)Br)=O>>C(C)(C)(C)OC(N(C)CCC1=C(C=CC(=C1)F)S[Si](C(C)C)(C(C)C)C(C)C)=O | 5 |
C([Li])CCC.C(NC(C)C)(C)C.[Br:13][C:14]1[CH:19]=[CH:18][C:17]([F:20])=[CH:16][CH:15]=1.[F:21][CH:22]([F:28])[C:23](OCC)=[O:24]>C1COCC1.[NH4+].[Cl-]>[Br:13][C:14]1[CH:19]=[CH:18][C:17]([F:20])=[C:16]([C:23](=[O:24])[CH:22]([F:28])[F:21])[CH:15]=1 | 2 |
S(=O)(=O)(OC)OC.COC=1C=C2CC(NC2=CC1)=O>C1(=CC=CC=C1)C.[H-].[Na+].[Cl-].[NH4+]>COC=1C=C2CC(N(C2=CC1)C)=O | 3 |
C1=C2C(C3=NC4=C(N3C2=CC=C1)C=CC=C4)=O>CO[H].c1ccncc1.[N+](O[H])([H])([H])[H].[Cl-]>C1=C2C(C3=NC4=C(N3C2=CC=C1)C=CC=C4)=NO | 3 |
[CH2:1]([C:4]1[C:13]([OH:14])=[CH:12][C:7]([C:8]([O:10][CH3:11])=[O:9])=[CH:6][C:5]=1[C:15]([O:17][CH3:18])=[O:16])[CH:2]=[CH2:3].C([O-])([O-])=O.[Cs+].[Cs+].[CH2:25](Br)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1.O>CC#N>[CH2:1]([C:4]1[C:13]([O:14][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)=[CH:12][C:7](... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH2:8][O:9][CH2:10][O:11][CH3:12])[N:3]=1.CCCCCC.C([Li])CCC.[CH2:24]([Sn:28](Cl)([CH2:33][CH2:34][CH2:35][CH3:36])[CH2:29][CH2:30][CH2:31][CH3:32])[CH2:25][CH2:26][CH3:27].O>O1CCCC1>[CH3:12][O:11][CH2:10][O:9][CH2:8][C:4]1[CH:5]=[CH:6][CH:7]=[C:2]([Sn:28]([CH2:29][CH2:30][CH2:31][CH3:... | 1 |
C(OC(=O)[NH:7][CH:8]([NH:17][CH2:18][C@H:19]1[CH2:24][CH2:23][C@H:22]([CH2:25][NH:26][S:27]([C:30]2[CH:35]=[CH:34][C:33]([Br:36])=[CH:32][C:31]=2[O:37][C:38]([F:41])([F:40])[F:39])(=[O:29])=[O:28])[CH2:21][CH2:20]1)[NH:9]C(OC(C)(C)C)=O)(C)(C)C.C(Cl)[Cl:44]>C(O)(C(F)(F)F)=O>[ClH:44].[ClH:44].[Br:36][C:33]1[CH:34]=[CH:35... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH2:9])=[CH:5][CH:4]=1.Cl[S:11]([N:14]=[C:15]=[O:16])(=[O:13])=[O:12].[Cl-].[Al+3].[Cl-].[Cl-]>[N+](CC)([O-])=O>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]2[NH:9][C:15](=[O:16])[NH:14][S:11](=[O:13])(=[O:12])[C:5]=2[CH:4]=1 | 2 |
C(C)OC(COC1=CC(=CC=C1)N)=O.COC(=O)C1=CC2=CC(=CC(=C2C(=C1)OCC(=O)Cl)Cl)Cl>ClCCl.CCN(CC)CC>COC(=O)C1=CC2=CC(=CC(=C2C(=C1)OCC(NC1=CC(=CC=C1)OCC(=O)OCC)=O)Cl)Cl | 3 |
BrCCCO.CC1(CCC(CC1)C1=CC2=C(N=C(N=C2CNC2CCCC2)C)S1)C>>C1(CCCC1)N(CCCO)CC=1C2=C(N=C(N1)C)SC(=C2)C2CCC(CC2)(C)C | 5 |
ClCC(=O)Cl.OCCNCCC1CN=C(S1)C=1NC2=C(C=CC=C2C1)N(S(=O)(=O)C=1SC=CC1)C>O.CCO[H].[OH-].[Na+]>CN(S(=O)(=O)C=1SC=CC1)C=1C=CC=C2C=C(NC12)C=1SC(CN1)CCN1C(COCC1)=O | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[S:11][CH2:10][CH2:9][CH:8]=[C:7]([OH:12])[C:6]=2[CH:13]=1.[O:14]1CCOCC1.I([O-])(=O)(=O)=O.[Na+]>CO.O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[S:11](=[O:14])[CH2:10][CH2:9][CH:8]=[C:7]([OH:12])[C:6]=2[CH:13]=1 | 1 |
C([C@H]1COC(=O)N1C(=O)CC(C)(C)C(O[CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)=O)(C)C.C[Si]([N-][Si](C)(C)C)(C)C.[K+].C(C1C=C(C(C)C)C=C(C(C)C)C=1S([N:54]=[N+:55]=[N-:56])(=O)=O)(C)C.[C:57]([OH:60])(=[O:59])[CH3:58].OO.[O-]S([O-])(=S)=O.[Na+].[Na+].[C:70]([O-:73])([OH:72])=O.[Na+].[CH2:75]1[CH2:79]OC[CH2:76]1>... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]([C@H:12]2[C:21]3[C:16](=[CH:17][C:18]([OH:22])=[CH:19][CH:20]=3)[N:15]([C:23](=[O:33])[C:24]3[CH:29]=[CH:28][C:27]([N:30]([CH3:32])[CH3:31])=[CH:26][CH:25]=3)[C@@H:14]([CH3:34])[CH2:13]2)[C:9](=[O:11])[CH3:10])=[CH:4][CH:3]=1.[CH2:35]([O:37][C:38](=[O:74])[CH2:39]CCOC1C=CC(C(N2C3C(=... | 1 |
C1C2C(=CC3C(C=2COC(=O)[NH:18][CH2:19][CH2:20][O:21][CH2:22][CH2:23][O:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][Cl:31])=CC=CC=3)C=CC=1.[F:33][C:34]([F:39])([F:38])[C:35]([OH:37])=[O:36]>ClCCl.C1(OC)C=CC=CC=1>[F:33][C:34]([F:39])([F:38])[C:35]([O-:37])=[O:36].[Cl:31][CH2:30][CH2:29][CH2:28][CH2:27][CH2:26][CH2... | 1 |
[C:1]([C:4]1[S:8][C:7]([C:9]2[CH:10]=[CH:11][C:12](=[O:16])[N:13]([CH3:15])[CH:14]=2)=[CH:6][CH:5]=1)(=[O:3])[CH3:2].[BH4-].[Na+]>C1COCC1.CO>[OH:3][CH:1]([C:4]1[S:8][C:7]([C:9]2[CH:10]=[CH:11][C:12](=[O:16])[N:13]([CH3:15])[CH:14]=2)=[CH:6][CH:5]=1)[CH3:2] | 1 |
[NH2:1][Al](C)C.[CH2:5]([C:7]1[NH:8][C:9]([CH2:18][CH3:19])=[CH:10][C:11](=[O:17])[C:12]=1[C:13](OC)=[O:14])[CH3:6].CO>ClCCl>[CH2:5]([C:7]1[NH:8][C:9]([CH2:18][CH3:19])=[CH:10][C:11](=[O:17])[C:12]=1[C:13]([NH2:1])=[O:14])[CH3:6] | 1 |
NC1=C(C=NC=C1Cl)Cl>>NC1=[N+](C=C(C=C1Cl)Cl)[O-] | 5 |
[NH2:1][CH:2]([CH:23]1[CH2:25][CH2:24]1)[C:3]([NH:5][CH2:6][C:7]1[CH:8]=[C:9]([C:13]2[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][CH:14]=2)[CH:10]=[CH:11][CH:12]=1)=[O:4].C(N(CC)CC)C.[F:33][C:34]1[CH:39]=[CH:38][C:37]([S:40](Cl)(=[O:42])=[O:41])=[CH:36][CH:35]=1.C(OCC)(=O)C>C(Cl)Cl>[CH:23]1([CH:2]([NH:1]... | 2 |
Cl.CNC.C1(CC1)OC1=C(C(=NC=C1)OC([2H])([2H])[2H])C1=CN(C2=NC(=CC=C21)NC(=O)[C@H]2[C@@H](C2)C=O)COCC[Si](C)(C)C>ClCCl.C(#N)[BH3-].[Na+].C>C1(CC1)OC1=C(C(=NC=C1)OC([2H])([2H])[2H])C1=CN(C2=NC(=CC=C21)NC(=O)[C@H]2[C@@H](C2)CN(C)C)COCC[Si](C)(C)C | 3 |
CC1(OC[C@@H](O1)[C@H]([C@@H](CN1C(N2CCC(C3=CC=CC1=C23)(C)C)=O)O)O)C>>CC1(CCN2C3=C(C=CC=C13)N(C2=O)C[C@H]([C@@H]([C@@H](CO)O)O)O)C | 5 |
COC1=C(C=C(C(=O)N2CS(C3=C2C=CC=C3)(=O)=O)C=C1C(F)(F)F)C(=O)N1CSCC1>N(C)(C)C=O.[Cl-].[Li+]>OC1=C(C=C(C(=O)N2CS(C3=C2C=CC=C3)(=O)=O)C=C1C(F)(F)F)C(=O)N1CSCC1 | 3 |
CN(C(=O)C=1C(=CC(N(C1)CC1(CCN(CC12CCOCC2)C(=O)OC(C)(C)C)O)=O)C2=CC=CC=C2)C>ClCCl.C(=O)(C(F)(F)F)O>OC1(CCNCC12CCOCC2)CN2C=C(C(=CC2=O)C2=CC=CC=C2)C(=O)N(C)C | 3 |
C1(CCC1)=O.C1CNCCC2=C1C=CC(=C2)C(=O)OCC>>C1(CCC1)N1CCC2=C(CC1)C=CC(=C2)C(=O)OCC | 5 |
[CH3:1][O:2][C:3](=[O:29])[C@H:4]([C@@H:26]([CH3:28])O)[NH:5][C:6](=[O:25])[C:7]1[CH:12]=[CH:11][C:10]([NH:13][C:14]([O:16][CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[O:15])=[C:9]([CH3:24])[CH:8]=1.CC[N+](S(N=C(OC)[O-])(=O)=O)(CC)CC>C1COCC1>[CH2:17]([O:16][C:14]([NH:13][C:10]1[CH:11]=[CH:12][C:7]([C:6]2[O:... | 1 |
Br[C:2]1[O:3][C:4]2[CH:10]=[CH:9][C:8]([CH2:11][C:12]([NH:14][CH:15]([C:22]3[CH:27]=[CH:26][C:25]([Cl:28])=[CH:24][C:23]=3[CH3:29])[C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)=[O:13])=[CH:7][C:5]=2[CH:6]=1.[N:30]1[CH:35]=[C:34](B(O)O)[CH:33]=[N:32][CH:31]=1.C([O-])([O-])=O.[K+].[K+].O>O1CCOCC1.O.C1C=CC(P(C2C=CC=CC=2... | 2 |
Cl[C:2]1[C:7]2[C:8](=[O:22])[N:9]([CH2:11][C:12]3[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][C:13]=3[O:20][CH3:21])[CH2:10][C:6]=2[C:5]([F:23])=[C:4]([NH:24][C@H:25]2[CH2:30][CH2:29][CH2:28][CH2:27][C@H:26]2[NH:31][C:32](=[O:38])[O:33][C:34]([CH3:37])([CH3:36])[CH3:35])[N:3]=1.[CH3:39][N:40]1[CH:44]=[C:43](B2OC(C)(C)... | 1 |
[CH3:1][N:2]1[CH2:10][C:9]2[C:4](=[C:5]([N+:22]([O-])=O)[CH:6]=[CH:7][C:8]=2[C:11]2[CH2:16][CH2:15][CH:14]([C:17]([O:19][CH2:20][CH3:21])=[O:18])[CH2:13][CH:12]=2)[C:3]1=[O:25].CCO>[Pd]>[NH2:22][C:5]1[CH:6]=[CH:7][C:8]([C@H:11]2[CH2:12][CH2:13][C@H:14]([C:17]([O:19][CH2:20][CH3:21])=[O:18])[CH2:15][CH2:16]2)=[C:9]2[C:4... | 1 |
CN.[CH2:3]([NH:5][C:6]([NH:10][CH2:11][CH2:12][S:13][CH2:14][C:15]1[N:16]=[C:17]([CH2:20][N:21]([CH3:23])[CH3:22])[S:18][CH:19]=1)=[N:7][C:8]#[N:9])C>>[CH3:3][NH:5][C:6]([NH:10][CH2:11][CH2:12][S:13][CH2:14][C:15]1[N:16]=[C:17]([CH2:20][N:21]([CH3:22])[CH3:23])[S:18][CH:19]=1)=[N:7][C:8]#[N:9] | 1 |
BrC=1C=CC(=NC1)N1CCC(CC1)(C(=O)NCC(C)C)C=O>ClCCl.C1CCNC1.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>BrC=1C=CC(=NC1)N1CCC(CC1)(C(=O)NCC(C)C)CN1CCCC1 | 3 |
ClCC(=O)NC1=C(C=C(C=C1)F)NC1=CC=CC=C1>C(C)(=O)O>ClCC1=NC2=C(N1C1=CC=CC=C1)C=C(C=C2)F | 3 |
CC=1C=CC=2N(C1)C=C(N2)C(=O)C2=CC=CC=C2>C(C)OCC.CCO[H].Cl.O1CCOCC1>Cl.CC=1C=CC=2N(C1)C=C(N2)C(=O)C2=CC=CC=C2 | 3 |
[CH:1]([C:3]1[CH:10]=[CH:9][CH:8]=[CH:7][C:4]=1[C:5]#[N:6])=[O:2].[BH4-].[Na+].O.[ClH:14]>C(O)C>[ClH:14].[NH:6]=[C:5]1[C:4]2[C:3](=[CH:10][CH:9]=[CH:8][CH:7]=2)[CH2:1][O:2]1 | 2 |
O.[NH2:2][NH2:3].[CH3:4][O:5][CH2:6][C:7]1[O:11][N:10]=[C:9]([C:12]([O:14]CC)=O)[CH:8]=1>CCO>[CH3:4][O:5][CH2:6][C:7]1[O:11][N:10]=[C:9]([C:12]([NH:2][NH2:3])=[O:14])[CH:8]=1 | 2 |
C1(=CC=CC=C1)C=O.[N+](=O)([O-])C=1C(NC(N(C1C)CCC)=O)=O>>[N+](=O)([O-])C=1C(NC(N(C1C=CC1=CC=CC=C1)CCC)=O)=O | 5 |
C([O:3][C:4](=[O:40])[CH2:5][CH2:6][CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]([N:17]2[C:26]3[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=3)[C@@H:20]([C:27](=[O:38])[N:28]([C:31]3[CH:36]=[CH:35][C:34]([Cl:37])=[CH:33][CH:32]=3)[CH2:29][CH3:30])[CH2:19][C@@H:18]2[CH3:39])=[O:16])=[CH:11][CH:10]=1)C.[OH-].[Li+].C(O)C>O1CCCC1... | 1 |
C(C)(=O)NC1=CC=C(S(=O)(=O)Cl)C=C1.NC=1SC(=NN1)C>c1ccncc1>CC1=NN=C(S1)NS(=O)(=O)C1=CC=C(C=C1)NC(C)=O | 3 |
CC1=NC(=NC(=C1)C)O[C@@H]1C(N2[C@]1(C1=C(N(C(C2)=O)CC2=CC=C(C=C2)OC)C=CC=C1)C1=CC(=CC=C1)C(F)(F)F)=O>>CC1=NC(=NC(=C1)C)O[C@@H]1C(N2[C@]1(C1=C(NC(C2)=O)C=CC=C1)C1=CC(=CC=C1)C(F)(F)F)=O | 5 |
[F:1][S:2]([F:15])([F:14])([F:13])([F:12])[C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][CH:11]=1)[C:6]([OH:8])=[O:7].S(=O)(=O)(O)O.[N+:21]([O-])([OH:23])=[O:22]>>[F:1][S:2]([F:12])([F:13])([F:14])([F:15])[C:3]1[CH:4]=[C:5]([CH:9]=[C:10]([N+:21]([O-:23])=[O:22])[CH:11]=1)[C:6]([OH:8])=[O:7] | 1 |
O=C1NC=2N(C(=C1)C1CCN(CC1)C(=O)OC(C)(C)C)N=CC2C2=NC(=NO2)CC2=CC(=CC=C2)C(F)(F)F>O.Cl.O1CCOCC1>Cl.N1CCC(CC1)C1=CC(NC=2N1N=CC2C2=NC(=NO2)CC2=CC(=CC=C2)C(F)(F)F)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([OH:11])[C:5](=[CH:9][CH:10]=1)[C:6]([OH:8])=[O:7].Cl.CN(C)[CH2:15][CH2:16]CN=C=N.O.ON1C2C=CC=CC=2N=N1.C(O)C>CN(C)C=O.O>[Cl:1][C:2]1[CH:3]=[C:4]([OH:11])[C:5](=[CH:9][CH:10]=1)[C:6]([O:8][CH2:15][CH3:16])=[O:7] | 1 |
C(C1=CC=CC=C1)N1CCC(CC1)(O)C(C(=O)OCC)CC(F)(F)F>CCO[H].O.NN>C(C1=CC=CC=C1)N1CCC(CC1)(O)C(C(=O)NN)CC(F)(F)F | 3 |
C(C)(C)(C)OC(=O)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.COC(=O)C=1N=C2N(C=C(C=C2C(F)(F)F)Br)C1Cl>N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(O)([O-])=O.[Na+]>COC(=O)C=1N=C2N(C=C(C=C2C(F)(F)F)C=2C=NNC2)C1C=1C=NNC1 | 3 |
Br[CH2:2][CH2:3][O:4]C1CCCCO1.[ClH:11].[CH3:12][C:13]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][C:21]=2[NH:23][C@H:24]2[CH2:29][CH2:28][C@H:27]([NH2:30])[CH2:26][CH2:25]2)[CH:16]=[N:15][CH:14]=1>>[ClH:11].[CH3:12][C:13]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][C:21]=2[NH:23][C@H:24]2[CH2:29][CH2:28][C@H:27]([NH:30][CH2:2][CH2... | 1 |
C(C)(C)(C)S(=O)Cl.NC=1C=C(C=CC1Br)NC(OC(C)C)=O>ClCCl.c1ccncc1>BrC1=C(C=C(C=C1)NC(OC(C)C)=O)NS(=O)C(C)(C)C | 3 |
[CH2:1]([N:3]1[C:7]2=[N:8][CH:9]=[C:10]([C:18]([O:20]CC)=[O:19])[C:11]([NH:12][C@H:13]3[CH2:17][CH2:16][O:15][CH2:14]3)=[C:6]2[CH:5]=[N:4]1)[CH3:2].[OH-].[Na+]>C(O)C.O>[CH2:1]([N:3]1[C:7]2=[N:8][CH:9]=[C:10]([C:18]([OH:20])=[O:19])[C:11]([NH:12][C@H:13]3[CH2:17][CH2:16][O:15][CH2:14]3)=[C:6]2[CH:5]=[N:4]1)[CH3:2] | 2 |
COC1=NC=CC2=C1C(=NN2C2COCCC2)C2=CC=C(C=C2)S(=O)(=O)N>>O=C1NC=CC2=C1C(=NN2C2COCCC2)C2=CC=C(C=C2)S(=O)(=O)N | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([N+:8]([O-])=O)[CH:5]=[CH:4][C:3]=1[N:11]1[CH2:16][CH2:15][N:14]([CH:17]([CH3:19])[CH3:18])[CH2:13][CH2:12]1.C([O-])=O.[NH4+]>CO.[Zn]>[Cl:1][C:2]1[CH:7]=[C:6]([NH2:8])[CH:5]=[CH:4][C:3]=1[N:11]1[CH2:12][CH2:13][N:14]([CH:17]([CH3:18])[CH3:19])[CH2:15][CH2:16]1 | 1 |
C(C)C1=C(C=C(C(=C1)OC)F)C1=CC=C2C(=NN(C2=C1)C1OCCCC1)I>C1(=CC=CC=C1)C.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C[Sn]([Sn](C)(C)C)(C)C>C(C)C1=C(C=C(C(=C1)OC)F)C1=CC=C2C(=NN(C2=C1)C1OCCCC1)[Sn](C)(C)C | 3 |
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