smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
NC1=CC=CC=C1.COC(=O)C=1N(S(C2=C(C1O)C=CC1=CC=CC=C12)(=O)=O)CC>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C(C)N1S(C2=C(C(=C1C(=O)NC1=CC=CC=C1)O)C=CC1=CC=CC=C12)(=O)=O | 3 |
COC1O[C@@H]([C@H]([C@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1>O.Cl>C(C1=CC=CC=C1)O[C@H]1C(O)O[C@@H]([C@H]1OCC1=CC=CC=C1)COCC1=CC=CC=C1 | 3 |
N1=CC(=CC=C1)CN.FC=1C=C(C=CC1)C=1N=NN(C1)[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@H](OC2)C2=CC=CC=C2)C2=NN=C(O2)C(=O)OCC)O>C1CCCO1>FC=1C=C(C=CC1)C=1N=NN(C1)[C@@H]1[C@H]([C@@H](O[C@H]2[C@@H]1O[C@H](OC2)C2=CC=CC=C2)C2=NN=C(O2)C(=O)NCC=2C=NC=CC2)O | 3 |
NCC=1C(NC(=CC1C)C)=O.O(C1=CC=CC=C1)C1C=2C=CC(=CC2CCC1)C(=O)O>>OC1=NC(=CC(=C1CNC(=O)C1=CC=2CCCC(C2C=C1)OC1=CC=CC=C1)C)C | 5 |
C(O[C:5](=[O:7])C)(=O)C.C(O)=O.[Br:11][C:12]1[CH:13]=[C:14]2[CH2:23][CH2:22][N:21]3[C:15]2=[C:16]([CH:34]=1)[CH:17]([CH2:28][CH2:29][CH2:30][N:31]([CH3:33])[CH3:32])[NH:18][C:19]1[CH:27]=[CH:26][CH:25]=[CH:24][C:20]=13.[OH-].[Na+]>C(Cl)(Cl)Cl.O.ClCCl>[Br:11][C:12]1[CH:13]=[C:14]2[CH2:23][CH2:22][N:21]3[C:15]2=[C:16]([C... | 1 |
CNCC.ClCCC(=O)NC1=CC=CC=2C(C3=CC=CC(=C3C(C12)=O)NC(CCCl)=O)=O>>C(C)N(C(C(=O)NC1=CC=CC=2C(C3=CC=CC(=C3C(C12)=O)NC(C(C)N(CC)C)=O)=O)C)C | 5 |
[C:1]([C:3]1[CH:4]=[CH:5][C:6]([C:9]2[N:13]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=3)[N:12]=[C:11]([C:20]([OH:22])=O)[CH:10]=2)=[N:7][CH:8]=1)#[N:2].[C:23]([NH2:27])([CH3:26])([CH3:25])[CH3:24]>>[C:23]([NH:27][C:20]([C:11]1[CH:10]=[C:9]([C:6]2[CH:5]=[CH:4][C:3]([C:1]#[N:2])=[CH:8][N:7]=2)[N:13]([C:14]2[CH:19]=[CH:... | 2 |
COC1OC(CC1)OC.NC1=CC=C(C(=O)NC2=C(C(=O)O)C=CC(=C2)OC2=CC=CC=C2)C=C1>C(C)(=O)O>O(C1=CC=CC=C1)C1=CC(=C(C(=O)O)C=C1)NC(C1=CC=C(C=C1)N1C=CC=C1)=O | 3 |
[Si](C)(C)(C(C)(C)C)OCC=1C(=NC=CC1)C1=CC=NN1CCC(F)(F)F>>FC(CCN1N=CC=C1C1=NC=CC=C1CO)(F)F | 5 |
FC1=C(C=C(C(=C1)[N+](=O)[O-])F)F>CO[H].[HH].[Pd]>FC1=C(N)C=C(C(=C1)F)F | 3 |
ClC1=NN(C=N1)C1=C(C=C(N)C=C1)OC.ClC=1N=C(C2=C(N1)C(CC2)C2=CC=C(C=C2)F)N2CC(C2)(F)F>C1CCCO1.CO[H].C(C)(=O)O>ClC1=NN(C=N1)C1=C(C=C(C=C1)NC=1N=C(C2=C(N1)C(CC2)C2=CC=C(C=C2)F)N2CC(C2)(F)F)OC | 3 |
C1(CCCCC1)N=C=O>>C1(CCCCC1)NC(=O)N1CCCCC1 | 5 |
BrC=1C(=C(C=CC1)C(CF)=O)F>>BrC=1C(=C(C=CC1)C(CF)N)F | 5 |
O=C1CC[C@H](N1)CNNC(=O)OC(C)(C)C>N(C)(C)C=O.ClCCl.C(=O)(C(F)(F)F)O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)NC(=O)N[C@H](C(=O)N1[C@@H]([C@H]2C([C@H]2C1)(C)C)C(=O)NNC[C@H]1NC(CC1)=O)C(C)(C)C | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:15]([OH:20])[CH2:16][N+:17]([O-])=O)[CH:6]=[C:7]([O:13][CH3:14])[C:8]=1[O:9][CH2:10][O:11][CH3:12]>C(O)C.[Pd]>[NH2:17][CH2:16][CH:15]([C:5]1[CH:6]=[C:7]([O:13][CH3:14])[C:8]([O:9][CH2:10][O:11][CH3:12])=[C:3]([O:2][CH3:1])[CH:4]=1)[OH:20] | 1 |
[C:1]([CH:3]1[CH2:12][CH2:11][C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2[O:13][CH3:14])[C:4]1=[O:15])#[N:2].[BH4-].[Na+]>CO>[C:1]([CH:3]1[CH2:12][CH2:11][C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2[O:13][CH3:14])[CH:4]1[OH:15])#[N:2] | 1 |
C(C1=CC=CC=C1)OC(=O)ON1C(CCC1=O)=O.CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@@H]([C@H](C(=O)OCC)N)O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>CO[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)[C@@H]([C@H](C(=O)OCC)NC(=O)OCC2=CC=CC=C2)O | 3 |
[C:1]([C:5]1[CH:6]=[C:7]([CH:12]=[C:13]([OH:15])[CH:14]=1)[C:8]([O:10][CH3:11])=[O:9])([CH3:4])([CH3:3])[CH3:2].Br[CH2:17][CH2:18][O:19][CH3:20].[H-].[Na+]>CN(C=O)C.CC(=O)OCC>[C:1]([C:5]1[CH:6]=[C:7]([CH:12]=[C:13]([O:15][CH2:17][CH2:18][O:19][CH3:20])[CH:14]=1)[C:8]([O:10][CH3:11])=[O:9])([CH3:4])([CH3:2])[CH3:3] | 1 |
[CH2:1]([N:4]([CH:12]1[CH2:17][CH2:16][N:15]([C:18](=[O:23])[C:19]([F:22])([F:21])[F:20])[CH2:14][CH2:13]1)[C:5](=[O:11])[O:6][C:7]([CH3:10])([CH3:9])[CH3:8])[C:2]#[CH:3].I[C:25]1[CH:30]=[N:29][CH:28]=[CH:27][N:26]=1>C(N(CC)CC)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=... | 1 |
[BH4-].[Na+].[CH3:3][N:4]1[CH2:9][CH2:8][CH:7]([C:10]2[CH:15]=[CH:14][C:13]([NH:16][C:17](=[O:26])[O:18][CH2:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)=[C:12]([O:27][CH:28]([CH3:30])[CH3:29])[CH:11]=2)[C:6](=[O:31])[CH2:5]1.O.[Cl-].[Na+]>C(O)C.C(OCC)(=O)C>[OH:31][CH:6]1[CH:7]([C:10]2[CH:15]=[CH:14][C:13]([NH:16... | 1 |
Cl.C(=N)N.[N+](=O)([O-])C=1C=C(C(C(=O)O)=CC1)N>>[N+](=O)([O-])C1=CC=C2C(NC=NC2=C1)=O | 3 |
C1(C=2C(C(N1)=O)=CC=CC2)=O.C1CC(CCC12CCCCC2)O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C1CC(CCC12CCCCC2)N2C(C1=CC=CC=C1C2=O)=O | 3 |
[C:1]([C:3]([C:6]1[CH:7]=[C:8]([CH:13]=[CH:14][CH:15]=1)[C:9]([O:11]C)=[O:10])([CH3:5])[CH3:4])#[N:2].O.[OH-].[Li+].CO.O>O1CCCC1>[C:1]([C:3]([C:6]1[CH:7]=[C:8]([CH:13]=[CH:14][CH:15]=1)[C:9]([OH:11])=[O:10])([CH3:5])[CH3:4])#[N:2] | 1 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:35][CH3:36])=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[C:10]3[N:14](S(C4C=CC(C)=CC=4)(=O)=O)[C:15]([C:17]4([OH:24])[CH2:23][C:19]5([CH2:22][NH:21][CH2:20]5)[CH2:18]4)=[CH:16][C:9]=23)[CH:7]=1.[OH-].[Na+]>O1CCOCC1>[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:35][CH3:36])=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[... | 2 |
FC(C1=NC(=NO1)C=1C=C(C(=O)O)C=CC1)(F)F.FC1=CC=C(C=C1)C=1N=C(SC1)C(CN)C>>FC1=CC=C(C=C1)C=1N=C(SC1)C(CNC(C1=CC(=CC=C1)C1=NOC(=N1)C(F)(F)F)=O)C | 5 |
Br[CH2:2][C@@H:3]([NH:5][C:6]1[CH:25]=[CH:24][C:23]([C:26]#[N:27])=[CH:22][C:7]=1[C:8]([NH:10][CH2:11][C:12]1[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[C:14]([O:20][CH3:21])[CH:13]=1)=[O:9])[CH3:4].[Na+].[C:29]1([S:35]([O-:37])=[O:36])[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>CS(C)=O.C(OCC)(=O)C>[C:26]([C:23]1[CH:24]=[CH:25]... | 2 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C1=C(C=CC=C1)OC1CNC1>ClCCl.C=O.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=C(C=CC=C1)OC1CN(C1)C | 3 |
BrCC1=CC2=CC=CC=C2C=C1.ClC=1N=CNC1Cl.BrCCCCCCCCC>CC#N.[OH-].[K+]>[Br-].C(CCCCCCCC)C1=C(C(=CC2=CC=CC=C12)C)[N+]1=CNC(=C1Cl)Cl | 3 |
COC=CC#N.CC=1C=C(C=CC1)NN>>C1(=CC(=CC=C1)N1N=C(C=C1)N)C | 5 |
[CH2:1]([Li])[CH2:2][CH2:3][CH3:4].[Br-].[CH2:7]([N:11]([CH3:42])[C:12]([CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)=[O:13])[CH2:8][CH2:9][CH3:10].C([O:50][C:51]1[CH:68]=[CH:67][C:66]2[C:65]3[CH2:64][CH2:63][C@@:61]4([CH3:62])[C:57](=[CH:58][CH2:59][... | 1 |
[CH3:1][O:2][C:3]([C:5]1[CH:6]=[C:7]([C:11]2[CH:16]=[CH:15][C:14]([CH2:17]O)=[CH:13][CH:12]=2)[CH:8]=[CH:9][CH:10]=1)=[O:4].[C:19]1(=[O:29])[NH:23][C:22](=[O:24])[C:21]2=[CH:25][CH:26]=[CH:27][CH:28]=[C:20]12.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CCOC(/N=N/C(OCC)=O)=O>O1CCCC1.C(OCC)C.O>[CH3:1][O:2][C:3]([C:5]1[CH:6]=[... | 1 |
[C:1]([O:5][C:6]([NH:8][C:9]1([C:12]2[NH:13]C(C3C=CC=C4C=3N=C(NC(C)(C)C)C(C)=N4)=C[C:16]=2[C:17]([O:19][CH2:20][CH3:21])=[O:18])[CH2:11][CH2:10]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[CH2:39][C:40]([C:42]1[CH:51]=[CH:50][CH:49]=[C:48]2[C:43]=1[N:44]=[C:45]([NH:53][CH2:54][CH:55]([F:57])[F:56])[C:46]([CH3:52])=[N:47]2)=O.... | 1 |
Cl.C(C)OC([C@@H](NC1CCC2=CC=CC=C12)C)=O>Cl>C1(CCC2=CC=CC=C12)N[C@@H](C)C(=O)O | 3 |
[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.[C:18]1([P:24]([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>C1(C)C=CC=CC=1>[Br-:1].[C:31]1([P+:24]([C:18]2... | 1 |
[F:1][C:2]1[CH:10]=[C:9]2[C:5]([CH2:6][CH2:7][N:8]2[CH:11]2[CH2:16][CH2:15][N:14]([C:17]3[N:18]=[N:19][C:20]([C:23]4[CH:24]=[N:25][N:26]([CH3:28])[CH:27]=4)=[CH:21][CH:22]=3)[CH2:13][CH2:12]2)=[CH:4][CH:3]=1.C(C1C(=O)C(Cl)=C(Cl)C(=O)C=1C#N)#N.CCOC(C)=O>C1COCC1>[F:1][C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[CH:7][N:8]2[CH:11]2[... | 1 |
C(C1=CC=CC=C1)Br.OC12CC3C(C(CC(C1)C3)C2)=O>>C(C1=CC=CC=C1)OC12CC3C(C(CC(C1)C3)C2)=O | 5 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH3:21])=[C:9]([O:12][CH3:13])[CH:10]=2)[N:5]=[CH:4][N:3]=1.C(=O)([O-])[O-].[K+].[K+].[OH:28][C:29]1[CH:38]=[C:37]2[C:32]([CH:33]=[CH:34][CH:35]=[N:36]2)=[CH:31][CH:30]=1.O>CS(C)=O>[CH3:13][O:12][C:9]1[CH:10]=[C:11]2[C:6](=[CH:7][C:8]=... | 1 |
CNC(=O)C1=CC=C(C=C1)C#CC=1C=CC(=C(C(=O)O)C1)OC(F)(F)F.NC(CO)CC1=NNC2=CC=CC(=C12)F>C1CCCO1.C1(=CC=NC=C1)N(C)C.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>OCC(CC1=NNC2=CC=CC(=C12)F)NC(C1=C(C=CC(=C1)C#CC1=CC=C(C=C1)C(=O)NC)OC(F)(F)F)=O | 3 |
C1(=CC=CC=C1)C1=CC=CC(=N1)N>>BrC1=NC(=CC=C1)C1=CC=CC=C1 | 5 |
[NH2:1][C:2]1[C:3]([S:8]([NH2:11])(=[O:10])=[O:9])=[N:4][CH:5]=[CH:6][CH:7]=1.[CH2:12]=O.Cl>C(O)(C)C.C(OCC)(=O)C>[S:8]1(=[O:10])(=[O:9])[C:3]2[N:4]=[CH:5][CH:6]=[CH:7][C:2]=2[NH:1][CH2:12][NH:11]1 | 1 |
CC1(OB(OC1(C)C)C=1C=NNC1)C.ClC1=CC2=C(C=N1)C=NN2C2=CC=CC(=N2)N2CCN(CC(C2)(C)O)C(=O)OC(C)(C)C>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].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]>N1N=CC(=C1)C1=CC2=C(C=N1)C=NN2C2=CC=CC(=N2)N2CCN(CC(C2)(C)O)C(=O)OC(C)(C)C | 3 |
BrC1=NC(=CC=C1)OCC1=CC=C(C=C1)OC>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+].C(CCC)[Sn](CCCC)(CCCC)Cl>COC1=CC=C(COC2=NC(=CC=C2)[Sn](CCCC)(CCCC)CCCC)C=C1 | 3 |
[NH2:1][CH:2](/[CH:9]=[C:10](/[CH2:19][P:20]([OH:23])([OH:22])=[O:21])\[CH2:11][CH2:12][CH2:13][C:14]([O:16]CC)=[O:15])[CH2:3][C:4]([O:6]CC)=[O:5]>O>[NH2:1][CH:2](/[CH:9]=[C:10](/[CH2:19][P:20]([OH:23])([OH:22])=[O:21])\[CH2:11][CH2:12][CH2:13][C:14]([OH:16])=[O:15])[CH2:3][C:4]([OH:6])=[O:5] | 1 |
Br[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([F:10])[C:3]=1[CH3:11].[OH:12][C@:13]1([CH3:20])[C@H:17]([CH3:18])[NH:16][C:15](=[O:19])[CH2:14]1.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.C(=O)([O-])[O-].[Cs+].[Cs+]>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2... | 1 |
OC(S(=O)(=O)O)C1=CC(=C(C=C1)OC)C(C)C>>C(C)(C)C=1C=C(C=CC1OC)O | 5 |
N1=C(C=CC=C1)C=O.BrC1=CC(=C(C(=C1)C)C=1C(CCC1OC)=O)C>>BrC1=CC(=C(C(=C1)C)C=1C(C(CC1OC)C(C1=NC=CC=C1)O)=O)C | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]#[C:9][C:10]2[CH2:14][C:13]3([CH2:18][CH2:17][N:16]([C:19](N)=O)[CH2:15]3)[O:12][N:11]=2)[CH:5]=[CH:6][CH:7]=1.ClC1C=C(C#CC2CC3(CCNC3)ON=2)C=CC=1.[Cl:40][C:41]1[CH:42]=[C:43]([CH:47]=[CH:48][CH:49]=1)[C:44](Cl)=[O:45].CN=C=O>>[Cl:40][C:41]1[CH:42]=[C:43]([C:44]([N:16]2[CH2:19][CH2:15][C:13... | 1 |
[C:1]([NH:9][C:10]1[S:11][CH2:12][C@@H:13]2[CH2:19][C@H:18]([C:20]([NH:22][CH2:23][CH:24](OC)[O:25]C)=[O:21])[O:17][CH2:16][C@:14]2([C:29]2[CH:34]=[CH:33][C:32]([F:35])=[CH:31][C:30]=2[F:36])[N:15]=1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl>O1CCCC1.[Cl-].[Na+]>[C:1]([NH:9][C:10]1[S:11][CH2:12][C@@H:13]2[CH2:... | 2 |
BrC1=CN=C2N1N=CC(=N2)C(F)(F)F.FC1=C(C=C(C=C1)B(O)O)C1=NC=C(C=C1)F>>FC1=C(C=C(C=C1)C1=CN=C2N1N=CC(=N2)C(F)(F)F)C2=NC=C(C=C2)F | 5 |
[N+:1]([O-:4])([O-])=[O:2].[K+].[Br:6][C:7]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[CH:10]=[N:9][CH:8]=1>S(=O)(=O)(O)O>[Br:6][C:7]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][C:15]=2[N+:1]([O-:4])=[O:2])[CH:10]=[N:9][CH:8]=1 | 1 |
C(C1=CC=CC=C1)N(C(CCl)=O)CCC(CC1=CC=C(C=C1)F)O>>C(C1=CC=CC=C1)N1C(COC(CC1)CC1=CC=C(C=C1)F)=O | 5 |
NC1=C(SC2=NC(=CC=C21)C)C(=O)N[C@@H]2CC=1C=CC(=NC1CC2)N2CC1(OCCO1)[C@@H](C2)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O.N>NC1=C(SC2=NC(=CC=C21)C)C(=O)N[C@@H]2CC=1C=CC(=NC1CC2)N2CC1(OCCO1)[C@@H](C2)N | 3 |
CN1N=CC2=CC(=CC=C12)N.C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CC2=C(N=CN=C2Cl)N1>C(CCC)O>C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CC2=C(N=CN=C2NC=2C=C3C=NN(C3=CC2)C)N1 | 3 |
[IH:1].Cl[C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][N:11]=1)[C:6]([OH:8])=[O:7].[I-].[Na+]>CC(=O)CC>[I:1][C:3]1[CH:4]=[C:5]([C:6]([OH:8])=[O:7])[CH:9]=[CH:10][N:11]=1 | 2 |
C([N:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([C:13]([O:15][CH3:16])=[O:14])[CH:11]=2)[C:6](=[C:17](OCC)[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[C:5]1=[O:27])(=O)C.[CH3:28][N:29]([CH2:31][C:32]([N:34]([CH3:42])[C:35]1[CH:40]=[CH:39][C:38]([NH2:41])=[CH:37][CH:36]=1)=[O:33])[CH3:30]>>[CH3:30][N:29]([CH2:31][C:32]([N:... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH2:8][CH2:9][CH2:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[OH:18])[CH:5]=[CH:6][CH:7]=1.[CH3:19][C:20](C)([O-:22])[CH3:21].[K+].C(C1OC1)Br>CC(N(C)C)=O>[Cl:1][C:2]1[CH:3]=[C:4]([CH2:8][CH2:9][CH2:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[O:18][CH2:19][CH:20]2[CH2:... | 1 |
O[C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=[O:5].[C:10](=[O:13])([O-])[O-].[K+].[K+].[CH2:16](I)C.O>CC(C)=O.C(OCC)(=O)C>[CH2:10]([O:13][C:9]1[CH:2]=[C:3]([CH:6]=[CH:7][CH:8]=1)[CH:4]=[O:5])[CH3:16] | 1 |
C(C)(C)(C)[Si](C)(C)Cl.C(C1=CC=CC=C1)(C1=CC=CC=C1)N1CC(C1)O>c1cnc[nH]1.ClCCl>[Si](C)(C)(C(C)(C)C)OC1CNC1 | 3 |
[F:1][CH2:2][C:3]([CH2:7][F:8])([OH:6])[C:4]#[CH:5].[H-].[Na+].[CH2:11]([S:14](Cl)(=[O:16])=[O:15])[CH2:12][CH3:13].O>O1CCCC1>[CH2:11]([S:14]([O:6][C:3]([CH2:7][F:8])([C:4]#[CH:5])[CH2:2][F:1])(=[O:16])=[O:15])[CH2:12][CH3:13] | 1 |
C(CCCCl)(Cl)=O.NC=1C=C(C(=NC1)C)NC(=O)C=1C=NN2C1SC(=C2)C=2C=NN(C2)CCOC>O.C(Cl)(Cl)(Cl)[H].C(O)([O-])=O.[Na+]>ClCCCC(=O)NC=1C=C(C(=NC1)C)NC(=O)C=1C=NN2C1SC(=C2)C=2C=NN(C2)CCOC | 3 |
CI.NC1=NC(N(C=C1F)S(=O)(=O)C1=CC=CC=C1)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C1(=CC=CC=C1)S(=O)(=O)N1C(N(C(C(=C1)F)=N)C)=O | 3 |
[Cl:1][C:2]1[CH:9]=[C:8]([O:10]C)[C:7]([Cl:12])=[CH:6]C=1C#N.[OH-:13].[K+].[CH3:15][CH2:16][OH:17]>>[Cl:1][C:2]1[CH:9]=[C:8]([OH:10])[C:7]([Cl:12])=[CH:6][C:15]=1[C:16]([OH:13])=[O:17] | 2 |
[CH3:1][Mg+].[Br-].[CH2:4]([CH:6]([C:9]1[C:10]2[N:11]([C:16]([C:20]3[N:24]4[CH:25]=[CH:26][CH:27]=[C:28]([C:29](=[O:31])[CH3:30])[C:23]4=[N:22][C:21]=3[CH3:32])=[C:17]([CH3:19])[N:18]=2)[N:12]=[C:13]([CH3:15])[CH:14]=1)[CH2:7][CH3:8])[CH3:5]>C1COCC1>[CH2:4]([CH:6]([C:9]1[C:10]2[N:11]([C:16]([C:20]3[N:24]4[CH:25]=[CH:26... | 1 |
[NH2:1][OH:2].[CH3:3]/[C:4](/[C:7]1[N:11]([C:12]2[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][C:13]=2[F:19])[N:10]=[C:9]([CH3:20])[C:8]=1[C:21]#[N:22])=[CH:5]/[CH3:6].CC1SC=C(C)C=1C1N(C2C=CC(O)=CC=2F)N=C(C)C=1C#N>CO>[CH3:3]/[C:4](/[C:7]1[N:11]([C:12]2[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][C:13]=2[F:19])[N:10]=[C:9]([CH3:20])... | 1 |
ClC1=C(C=CC=C1)CC(=O)O.C1(CCCC1)N>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>ClC1=C(C=CC=C1)CC(=O)NC1CCCC1 | 3 |
C[O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[CH:8][C:9]([NH2:17])=[C:10]2[C:13]([F:16])([F:15])[F:14])=[CH:5][CH:4]=1.B(Br)(Br)Br>ClCCl>[NH2:17][C:9]1[C:10]([C:13]([F:14])([F:15])[F:16])=[C:11]2[C:6]([CH:5]=[CH:4][C:3]([OH:2])=[CH:12]2)=[CH:7][CH:8]=1 | 1 |
Br[C:2]1[CH2:3][C:4]2[C:9]([CH:10]=1)=[CH:8][CH:7]=[CH:6][CH:5]=2.[CH2:11](OCC)[CH3:12]>Cl[Ni]1(Cl)[P](C2C=CC=CC=2)(C2C=CC=CC=2)CCC[P]1(C1C=CC=CC=1)C1C=CC=CC=1>[CH2:11]([C:2]1[CH2:3][C:4]2[C:9]([CH:10]=1)=[CH:8][CH:7]=[CH:6][CH:5]=2)[CH3:12] | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][CH:9]([CH:14]([CH3:16])[CH3:15])[C:10](=[NH:13])[O:11][CH3:12])=[CH:4][CH:3]=1.[O:17]([C:24]1[CH:25]=[C:26]([CH:29]=[CH:30][CH:31]=1)CO)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>CO>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:8][CH:9]([CH:14]([CH3:16])[CH3:15])[C:10](=[NH:13])[O:11][CH2... | 1 |
N1CCC(C(=O)OCC)CC1.ClC1=NC=C(C2=CC=C(C=C12)O[C@@H](C(=O)O)C)C1=C(C=C(C=C1)F)Cl>ClCCl.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>ClC1=NC=C(C2=CC=C(C=C12)O[C@@H](C(=O)N1CCC(CC1)C(=O)OCC)C)C1=C(C=C(C=C1)F)Cl | 3 |
[F:1][C:2]1[CH:12]=[CH:11][C:10]([C:13]2[CH2:17][CH2:16][CH2:15][C:14]=2[C:18]2[C:19]([O:28]CC3C=CC=CC=3)=[N:20][CH:21]=[C:22]([C:24]([F:27])([F:26])[F:25])[CH:23]=2)=[CH:9][C:3]=1[C:4]([O:6][CH2:7][CH3:8])=[O:5].C(=O)(O)[O-].[Na+]>FC(F)(F)C(O)=O>[F:1][C:2]1[CH:12]=[CH:11][C:10]([C:13]2[CH2:17][CH2:16][CH2:15][C:14]=2[... | 2 |
[C:1]([O:5][C:6](=[O:31])[C:7]1[CH:12]=[CH:11][C:10]([C:13]2[CH2:17][C:16]([C:22]3[CH:27]=[C:26]([Cl:28])[CH:25]=[C:24]([Cl:29])[CH:23]=3)([C:18]([F:21])([F:20])[F:19])[O:15][N:14]=2)=[CH:9][C:8]=1[CH3:30])([CH3:4])([CH3:3])[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[Li+].C1(S(N2C(C3C=CC=CC=3)O2)(=O)=[O:49])C=CC=CC=1>O1CCCC1>[... | 1 |
BrCC#CC.ClC1=NC=CC2=C1NC(N2C)=O>>C(C#CC)N1C(N(C2=C1C(=NC=C2)Cl)C)=O | 5 |
ClC1=C(C=CC=C1)C1C(=CNC(=C1C(=O)OCC)C=O)C(=O)OC>[Na+].[BH4-].CCO[H].Cl>ClC1=C(C=CC=C1)C1C(=CNC(=C1C(=O)OCC)CO)C(=O)OC | 3 |
[CH3:1][CH:2]([CH3:5])[CH2:3][NH2:4].[Cl:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[CH2:13][N:14]1[C:19](=[O:20])[C:18]([C:21]([NH:23][CH2:24][C:25]([O:27]CC)=[O:26])=[O:22])=[C:17]([OH:30])[C:16]([C:31](OC)=[O:32])=[C:15]1[OH:35]>C(Cl)(Cl)Cl>[Cl:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[CH2:13][N:14]1[C:15]([OH:3... | 2 |
CI.C(C=C)OC(=O)N1[C@@H](C[C@@H](C1)O)C=C(C(C)=O)C>[O-2].[Ag+].[Ag+]>C(C=C)OC(=O)N1[C@@H](C[C@@H](C1)OC)C=C(C(C)=O)C | 3 |
C(C=C)(=O)OCC.ClC=1C=C(N)C=CC1>>ClC=1C=C(C=CC1)NCCC(=O)OCC | 5 |
[C:1]([O:4][C:5]1[CH:13]=[CH:12][C:8]([C:9](O)=[O:10])=[CH:7][CH:6]=1)(=[O:3])[CH3:2].C(Cl)(=O)C([Cl:17])=O.CN(C)C=O>C(Cl)(Cl)Cl>[C:1]([O:4][C:5]1[CH:13]=[CH:12][C:8]([C:9]([Cl:17])=[O:10])=[CH:7][CH:6]=1)(=[O:3])[CH3:2] | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH2:9][CH2:10][CH:11]([NH2:13])[CH3:12])[CH:5]=[CH:6][C:7]=1[Cl:8].[CH2:14]([N:16]1[C:20](=[O:21])[C:19]([O:22]C)=[C:18]([C:24](O)=[O:25])[CH2:17]1)[CH3:15]>>[Cl:1][C:2]1[CH:3]=[C:4]([CH2:9][CH2:10][CH:11]([NH:13][C:24]([C:18]2[CH2:17][N:16]([CH2:14][CH3:15])[C:20](=[O:21])[C:19]=2[OH:22])=[O:... | 1 |
[CH3:1][O:2][C:3]([C:5]1[C:6]([NH2:20])=[C:7]([C:14]#[C:15][Si](C)(C)C)[CH:8]=[C:9]2[C:13]=1[NH:12][N:11]=[CH:10]2)=[O:4].[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O.C(OC)(C)(C)C>O1CCCC1>[CH3:1][O:2][C:3]([C:5]1[C:6]([NH2:20])=[C:7]([C:14]#[CH:15])[CH:8]=[C:9]2[C:13]=1[NH:12][N:11]=[CH:10]2)=[O:4] | 1 |
[C-]#N.[Zn+2].[C-]#N.BrC=1C(=C(C(=O)OCC2=CC=CC=C2)C(=CC1)C1(CCOCC1)F)F>CC#N.N(C)(C)C=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].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]>C(#N)C=1C(=C(C(=O)OCC2=CC=CC... | 3 |
CC1=NC=C(C(=O)O)C=C1>C1(=CC=CC=C1)C.CCN(CC)CC.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>N(=C=O)C=1C=CC(=NC1)C | 3 |
[Cl:1][C:2]1[CH:11]=[CH:10][C:9]2[C:8]([NH2:12])=[C:7]([Cl:13])[CH:6]=[CH:5][C:4]=2[N:3]=1.[C:14]12([CH2:24][C:25](O)=[O:26])[CH2:23][CH:18]3[CH2:19][CH:20]([CH2:22][CH:16]([CH2:17]3)[CH2:15]1)[CH2:21]2.C1CN([P+](Br)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F>CN1C(=O)CCC1.O>[C:14]12([CH2:24][C:25]([NH:12][C:8]3[C:7]([Cl:13... | 2 |
Cl.[NH2:2][C@@H:3]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([C:12]2[C:16]3[N:17]=[CH:18][N:19]=[C:20]([C:21]4[CH:26]=[C:25]([CH2:27][CH3:28])[CH:24]=[CH:23][C:22]=4[O:29][CH2:30][CH:31]4[CH2:33][CH2:32]4)[C:15]=3[NH:14][C:13]=2[CH3:34])=[O:11])[CH2:5][CH2:4]1.[CH3:35][O:36][CH2:37][C:38](Cl)=[O:39]>>[CH:31]1([CH2:30][O:29][C... | 1 |
COC(CC1=CC2=CC=C(C=C2C(=C1C)C1CCN(CC1)C(C1=C(C=CC(=C1)F)F)=O)F)=O>O.C1CCCO1.O[Li].O>FC1=C(C(=O)N2CCC(CC2)C2=C(C(=CC3=CC=C(C=C23)F)CC(=O)O)C)C=C(C=C1)F | 3 |
OC1=C(C(=O)OCC)C=CN=C1>>OC1=C(C(=O)NC)C=CN=C1 | 5 |
OC(CNS(=O)(=O)C1=CC(=C(C=C1)[N+](=O)[O-])OC)CO>CO[H].[HH].[Pd]>NC1=C(C=C(C=C1)S(=O)(=O)NCC(CO)O)OC | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[OH:9].C(=O)([O-])[O-].[K+].[K+].[CH3:16][O:17][C:18](=[O:25])[CH:19](Cl)[C:20]([O:22][CH3:23])=[O:21]>CC(C)=O>[CH3:16][O:17][C:18](=[O:25])[CH:19]([O:9][C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][C:3]=1[O:2][CH3:1])[C:20]([O:22][CH3:23])=[O:21] | 1 |
[Br:1][C:2]1[C:3]([F:22])=[C:4]([NH:9][CH:10]=[C:11]([C:17]([O:19]CC)=O)[C:12]([O:14][CH2:15][CH3:16])=[O:13])[CH:5]=[CH:6][C:7]=1[Cl:8]>O(C1C=CC=CC=1)C1C=CC=CC=1>[Br:1][C:2]1[C:3]([F:22])=[C:4]2[C:5]([C:17]([OH:19])=[C:11]([C:12]([O:14][CH2:15][CH3:16])=[O:13])[CH:10]=[N:9]2)=[CH:6][C:7]=1[Cl:8] | 2 |
CC(CC(C(=O)O)=O)C.NC12C(OC3=C1C=CC(=C3)C(C)C)(C3=CC=CC(=C3C2=O)[N+](=O)[O-])O>>OC12OC3=C(C1(C(C1=CC=CC(=C12)[N+](=O)[O-])=O)NC(C(CC(C)C)=O)=O)C=CC(=C3)C(C)C | 5 |
C(C1=CC=CC=C1)Br.FC=1C=C(C=C(C1F)O)CCC(=O)OCC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].C(C)NCC>C(C1=CC=CC=C1)OC=1C=C(C=C(C1F)F)CCC(=O)OCC | 3 |
[C:1]1(=O)[CH2:6][CH2:5][CH2:4][CH2:3][C:2]1=O.Cl.[NH2:10][C@H:11]([C:19]([NH2:21])=[O:20])[CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.[OH-].[Na+]>CO>[OH:20][C:19]1[C:11]([CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[N:10][C:1]2[CH2:6][CH2:5][CH2:4][CH2:3][C:2]=2[N:21]=1 | 1 |
[NH2:1][C:2]1[CH:23]=[CH:22][C:5]2[N:6]([CH:9]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:10][C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH:7]=[N:8][C:4]=2[CH:3]=1.C(N(CC)CC)C.[N+:31]([C:34]1[CH:42]=[CH:41][C:37]([C:38](Cl)=[O:39])=[CH:36][CH:35]=1)([O-:33])=[O:32]>ClCCl>[N+:31]([C:34]1[CH:35]=[CH:36][C:37]([C:38](... | 1 |
[O:1]=[O+][O-].[CH2:4]([O:7][CH2:8][CH:9]([CH2:29][CH:30]=C)[CH2:10][O:11][Si:12]([C:25]([CH3:28])([CH3:27])[CH3:26])([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)C=C.N#N.[BH4-].[Na+].[CH3:36][OH:37]>C(OCC)(=O)C.CCCCCC>[OH:37][CH2:36][CH2:4][O:7][CH2:8][CH:9]([CH2:29][CH... | 1 |
Cl[C:2]1[N:7]=[C:6]([CH3:8])[N:5]=[C:4]([S:9][CH3:10])[N:3]=1.[C:11]([O:15][C:16]([N:18]1[CH2:23][CH2:22][N:21]([CH2:24][C:25]2[CH:26]=[C:27](B(O)O)[C:28]([F:31])=[N:29][CH:30]=2)[CH2:20][CH2:19]1)=[O:17])([CH3:14])([CH3:13])[CH3:12].C([O-])([O-])=O.[Na+].[Na+].[O-]S([O-])(=O)=O.[Na+].[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=C... | 1 |
O([S](C(F)(F)F)(=O)=O)[Si](C(C)C)(C(C)C)C(C)C.FC1=C(C=C(C=C1)OC)C=1C(=CC(=CC1)O)O>>FC1=C(C=C(C=C1)OC)C=1C(=CC(=CC1)O[Si](C(C)C)(C(C)C)C(C)C)O | 5 |
[OH:1][C@@H:2]([C@H:4]1[C:25](=[O:26])[N:6]2[C@@H:7]([C:12]([O:14][CH2:15][C:16]3[CH:21]=[CH:20][C:19]([N+:22]([O-:24])=[O:23])=[CH:18][CH:17]=3)=[O:13])[C:8](=O)[C@H:9]([CH3:10])[C@H:5]12)[CH3:3].[CH3:27][C:28]1[N:29]=[CH:30][S:31][C:32]=1[C:33]([C:35]1[N:36]=[CH:37][N:38]2[CH:42]=[C:41]([Sn](CCCC)(CCCC)CCCC)[S:40][C:... | 1 |
FC1=CC=C(C=O)C=C1.[Na+].C1(=CC=CC=C1)S(=O)[O-]>CS(=O)C>C1(=CC=CC=C1)S(=O)(=O)C1=CC=C(C=O)C=C1 | 3 |
BrCCC1=CC=CC=C1.CC1=CC=2N(C=C1)C(=NC2C2=CC=CC=C2)C2CCNCC2>>CC1=CC=2N(C=C1)C(=NC2C2=CC=CC=C2)C2CCN(CC2)CCC2=CC=CC=C2 | 5 |
C(C1=CC=CC=C1)N1CCC2(CC1)C(NC=1N2N=C(C1C(=O)N)C1=CC=C(C=C1)OC1=CC=CC=C1)=O>>O=C1NC=2N(N=C(C2C(=O)N)C2=CC=C(C=C2)OC2=CC=CC=C2)C12CCNCC2 | 5 |
Br[C:2]12CC3(C)CC(C)(CC(C)(C3)C1)C2.C(N)=O.[CH:18]([NH:20][C:21]12[CH2:30][CH:25]3[CH2:26][CH:27]([CH2:29][CH:23]([CH2:24]3)[CH2:22]1)[CH2:28]2)=[O:19]>>[C:18]([NH:20][C:21]12[CH2:30][CH:25]3[CH2:24][CH:23]([CH2:29][CH:27]([CH2:26]3)[CH2:28]1)[CH2:22]2)(=[O:19])[CH3:2] | 2 |
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