smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
O.[C:2]1([OH:10])[CH:9]=[C:7]([CH3:8])[CH:6]=[C:4]([OH:5])[CH:3]=1.[N+:11]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[S:20](Cl)(=[O:22])=[O:21])([O-:13])=[O:12]>C([O-])(O)=O.[Na+].C(OCC)C.O>[CH3:8][C:7]1[CH:9]=[C:2]([O:10][S:20]([C:15]2[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=2[N+:11]([O-:13])=[O:12])(=[O:21])=[O:22])[C... | 1 |
[C:1]([C:3]1[C:11]([Cl:12])=[C:10]([Cl:13])[C:6]([C:7](N)=[O:8])=[C:5]([Cl:14])[C:4]=1[Cl:15])#[N:2].Cl[O-].[Na+].S(=O)(=O)(O)[OH:20]>O>[C:1]([C:3]1[C:11]([Cl:12])=[C:10]([Cl:13])[C:6]([C:7]([OH:20])=[O:8])=[C:5]([Cl:14])[C:4]=1[Cl:15])#[N:2] | 1 |
FC(C=O)(F)F.CN(CC(COCCC(=O)OC(C)(C)C)OC=1C=NN(C(C1C(F)(F)F)=O)COCC[Si](C)(C)C)C>ClCCl>CN(CC(COCCC(=O)O)OC=1C=NNC(C1C(F)(F)F)=O)C | 3 |
OC1(CC(C1)C(=O)O)C>C1CCCO1.CO[H].CSC.B>OCC1CC(C1)(O)C | 3 |
COC(=O)C1CC2CCCC(C1)N2[C@@H](C)C2=CC1=CC=C(C(=C1C=C2)C(F)(F)F)O[C@@H]2CC[C@@H](CC2)C(F)(F)F>C1CCCO1.CO[H].Cl.[OH-].[Na+]>FC(C1=C2C=CC(=CC2=CC=C1O[C@@H]1CC[C@@H](CC1)C(F)(F)F)[C@H](C)N1C2CC(CC1CCC2)C(=O)O)(F)F | 3 |
[CH2:1]([N:7]([CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH3:26])[C:8](=[O:20])[C@H:9]([CH3:19])[NH:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[C:17]#[N:18])[CH2:2][CH2:3][CH2:4][CH2:5][CH3:6].F[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1[N+:34]([O-:36])=[O:35].C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[CH2:21]([N:7]([C... | 1 |
[Br:1][C:2]1[N:3]=[C:4]([C:7]([NH:9][NH2:10])=O)[S:5][CH:6]=1.[CH3:11][N:12]([CH:14]=O)C.[CH3:16][C:17](N(C)C)=O.C1(N)CC1.CC(O)=O>C1(C)C=CC=CC=1>[Br:1][C:2]1[N:3]=[C:4]([C:7]2[N:12]([CH:14]3[CH2:17][CH2:16]3)[CH:11]=[N:10][N:9]=2)[S:5][CH:6]=1 | 1 |
CN.C(C)OC(=O)C=1C=C2C(CC(NC2=CC1)C1=CC(=CC=C1)C(=O)O)(C)C>>C(C)OC(=O)C=1C=C2C(CC(NC2=CC1)C1=CC(=CC=C1)C(NC)=O)(C)C | 5 |
[CH2:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]#[C:12][C:13]2[N:18]=[CH:17][C:16]([CH2:19][NH:20][C:21]3[CH:33]=[CH:32][C:24]4[O:25][C:26]([CH3:31])([CH3:30])[O:27][C:28](=[O:29])[C:23]=4[CH:22]=3)=[CH:15][CH:14]=2)=[CH:7][CH:6]=1)[CH2:2][CH2:3][CH3:4].[CH:34]1([CH2:39][CH2:40][C:41](Cl)=[O:42])[CH2:38][CH2:37][CH2:36][CH2:35... | 1 |
[C-]#N.[Zn+2].[C-]#N.BrC1=C(C=CC(=C1)Cl)O>>ClC=1C=CC(=C(C#N)C1)O | 5 |
ICCCCC.C(CCCC)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC=C(C=N1)OCC(C(F)(F)F)O>[O-2].[Ag+].[Ag+]>C(CCCC)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC=C(C=N1)OCC(C(F)(F)F)OCCCCC | 3 |
[OH-:1].[Na+].[Br:3][C:4]1[N:5]([C:25]2[C:34]3[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=3)[C:28]([CH:35]3[CH2:37][CH2:36]3)=[CH:27][CH:26]=2)[C:6]([S:9][CH2:10][C:11](NC2C=CC(S(=O)(=O)N)=CC=2Cl)=[O:12])=[N:7][N:8]=1.C>C(O)C>[Br:3][C:4]1[N:5]([C:25]2[C:34]3[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=3)[C:28]([CH:35]3[CH2:37][CH2:... | 1 |
N1(CCOCC1)C=1C=C(C=C(C1)S(F)(F)(F)(F)F)C(C)=O>C1CCCO1.CO[H].ClCCl.[Br-].[Br-].[Br-].C1(=CC=CC=C1)[N+](C)(C)C.C1(=CC=CC=C1)[N+](C)(C)C.C1(=CC=CC=C1)[N+](C)(C)C>BrCC(=O)C1=CC(=CC(=C1)S(F)(F)(F)(F)F)N1CCOCC1 | 3 |
CC1(C(C1(C)C)C(=O)O)C>>CC1(C(C1C(=O)Cl)(C)C)C | 5 |
Cl.C(C)(C)(C)OC([C@@H](N)C)=O.ClC=1C=C2C(=C(C(C(C2=CC1)(C)C)=O)C(=O)OCC)O>O1CCOCC1.C(C)(C)N(C(C)C)CC>ClC=1C=C2C(=C(C(C(C2=CC1)(C)C)=O)C(=O)N[C@@H](C)C(=O)OC(C)(C)C)O | 3 |
ClC(=O)OC1=CC=CC=C1.CN(C1=NC=C(C=C1C(F)(F)F)N)C>>CN(C1=C(C=C(C=N1)NC(OC1=CC=CC=C1)=O)C(F)(F)F)C | 5 |
[C:1]([O:5][C:6](=[O:26])[NH:7][CH:8]1[CH2:13][CH2:12][CH:11]([CH2:14][NH:15][C:16]2[C:21]([N+:22]([O-:24])=[O:23])=[CH:20][N:19]=[C:18](Cl)[N:17]=2)[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[F:27][C:28]1[CH:29]=[C:30](NC)[C:31]([O:34][CH3:35])=[N:32][CH:33]=1.[CH:38]([N:41](C(C)C)CC)(C)C>CN(C=O)C.C(OCC)(=O)C>[C:1]([O... | 1 |
Br.Br[CH2:3][C:4]1[CH:9]=[CH:8][N:7]=[CH:6][CH:5]=1.[CH:10](=[O:14])[CH:11]([CH3:13])[CH3:12].[Br-].[OH-].[Na+]>C(OCC)(=O)C.[I-].C([N+](CCCC)(CCCC)CCCC)CCC.C1C=CC=CC=1>[CH3:12][C:11]([CH3:13])([CH2:3][C:4]1[CH:9]=[CH:8][N:7]=[CH:6][CH:5]=1)[CH:10]=[O:14] | 1 |
[CH2:1]([O:5][C:6]1[C:11]([CH3:12])=[CH:10][C:9]([CH:13]=[CH:14][O:15]C)=[CH:8][C:7]=1[CH3:17])[CH2:2][CH2:3][CH3:4].Cl.C(=O)(O)[O-].[Na+]>C(#N)C>[CH2:1]([O:5][C:6]1[C:11]([CH3:12])=[CH:10][C:9]([CH2:13][CH:14]=[O:15])=[CH:8][C:7]=1[CH3:17])[CH2:2][CH2:3][CH3:4] | 2 |
ClC1=NC=C(C(=N1)NC1=NNC(=C1)C1CC1)Cl.FC=1C(=NC=C(C1)F)[C@H](C)N>C(C)(C)N(C(C)C)CC.C(CCC)O>ClC=1C(=NC(=NC1)N[C@@H](C)C1=NC=C(C=C1F)F)NC1=NNC(=C1)C1CC1 | 3 |
C1(CCCCC1)CN.ClC1=CC=CC=2C(OC(=NC21)C2=CC=CC1=CC=CC=C21)=O>C(C)(C)N(C(C)C)CC>ClC1=C(C(=CC=C1)C(=O)NCC1CCCCC1)NC(=O)C1=CC=CC2=CC=CC=C12 | 3 |
C(#N)C=1C(=NC=C(C(=O)OCC)C1)O>>ClC1=NC=C(C(=O)OCC)C=C1C#N | 5 |
FC1=C(OC(C)C2CN(C2)C(=O)OC(C)(C)C)C=CC(=C1)C(F)(F)F>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.FC1=C(OC(C)C2CNC2)C=CC(=C1)C(F)(F)F | 3 |
FC(F)(F)C(O)=O.[Cl:8][C:9]1[C:18]2[C:13](=[CH:14][C:15]([S:19]([N:22]([CH2:27][C:28]3[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=3)[CH2:23][C:24]([OH:26])=[O:25])(=[O:21])=[O:20])=[CH:16][CH:17]=2)[C:12]([NH:34][C:35]([NH2:37])=[NH:36])=[N:11][CH:10]=1.[H-].[Na+].[C:40](OC(=O)CN(S(C1C=C2C(C(Cl)=CN=C2Cl)=CC=1)(=O)=O)CC1C=CC=C... | 1 |
OC=1C=C(OC=2C=C(C=C(C#N)C2)C#N)C=CC1.CN1N=C(C=C1OS(=O)(=O)C(F)(F)F)C(F)(F)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC(S(=O)(=O)OC=1C=C(OC=2C=C(C=C(C#N)C2)C#N)C=CC1)(F)F | 3 |
ClS(=O)(=O)C=1C=C(C(=O)O)C=CC1F>>ClS(=O)(=O)C=1C=C(C(=O)Cl)C=CC1F | 5 |
C(C#C)OC=1C=NC=CC1.ON=C[C@H]1N(CCC1)C(=O)OC(C)(C)C>>N1=CC(=CC=C1)OCC1=CC(=NO1)[C@H]1N(CCC1)C(=O)OC(C)(C)C | 5 |
[CH3:1][N:2]1[CH:7]=[C:6](B2OC(C)(C)C(C)(C)O2)[CH:5]=[CH:4][C:3]1=[O:17].Cl[C:19]1[N:24]=[C:23]([NH:25][C:26]([C:28]2([C:31]3[CH:41]=[CH:40][C:34]4[O:35][C:36]([F:39])([F:38])[O:37][C:33]=4[CH:32]=3)[CH2:30][CH2:29]2)=[O:27])[CH:22]=[CH:21][C:20]=1[CH3:42]>COCCOC.C([O-])([O-])=O.[Na+].[Na+].C1C=CC([P]([Pd]([P](C2C=CC=C... | 1 |
[O:1]=[C:2]1[CH2:5][N:4]([C:6]([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7])[CH2:3]1.C([N:15]([CH2:18]C)CC)C.[Si:20](C#N)([CH3:23])([CH3:22])[CH3:21]>C(Cl)Cl>[C:18]([C:2]1([O:1][Si:20]([CH3:23])([CH3:22])[CH3:21])[CH2:5][N:4]([C:6]([O:8][C:9]([CH3:12])([CH3:11])[CH3:10])=[O:7])[CH2:3]1)#[N:15] | 2 |
CI.NC1=C(C=C(C=C1)Br)C#CC1CN(CC1)C(=O)OC(C)(C)C>>BrC=1C=C2C=C(N(C2=CC1)C)C1CN(CC1)C(=O)OC(C)(C)C | 5 |
C(C=C)(=O)Cl.N1(CCNCC1)C=1C2=C(N=C(N1)OCCC1=NC=CC=C1)CN(CC2)C2=CC(=CC1=CC=CC=C21)O>ClCCl.C(C)(C)N(C(C)C)CC>FC(C(=O)O)(F)F.OC=1C=C(C2=CC=CC=C2C1)N1CC=2N=C(N=C(C2CC1)N1CCN(CC1)C(C=C)=O)OCCC1=NC=CC=C1 | 3 |
BrCC(=O)OCC.BrC=1C=CC(NC1)=O>>BrC=1C=CC(N(C1)CC(=O)OCC)=O | 5 |
C(C)(C)(C)OC(=O)N1C[C@H](N(CC1)C1=NC(=NC(=C1)C1=CC=C(C=C1)F)N1[C@@H](CCC1)C)C>>FC1=CC=C(C=C1)C1=NC(=NC(=C1)N1[C@@H](CNCC1)C)N1[C@@H](CCC1)C | 5 |
[C:1]([BH3-])#[N:2].[Na+].[CH3:5][O:6][CH2:7][C:8]1[CH:13]=[C:12]([C:14]2[O:18][N:17]=[C:16]([C:19]3[CH:26]=[CH:25][C:22]([CH:23]=O)=[C:21]([CH3:27])[CH:20]=3)[N:15]=2)[CH:11]=[CH:10][C:9]=1[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1[CH3:34].CN[CH2:37][C:38]([OH:40])=[O:39].C(Cl)Cl>CO.C(O)(=O)C>[CH3:5][O:6][CH2:7][C:... | 1 |
C(C)=O.O1C(=NC2=C1C=CC=C2)C=2C=CC(=C(N)C2)NC2CCOCC2>>CC1=NC2=C(N1C1CCOCC1)C=CC(=C2)C=2OC1=C(N2)C(=CC=C1)C | 5 |
S(=O)(=O)(C1=CC=C(C)C=C1)NC1=NC=C(C=2N1C1=C(C2)C=CC=N1)OC1OCCCC1>ClCCl.Cl>S(=O)(=O)(C1=CC=C(C)C=C1)NC1=NC=C(C=2N1C1=C(C2)C=CC=N1)O | 3 |
ClS(=O)(=O)O>ClCCl.C(OCC1C2=CC=CC=C2C=2C=CC=CC12)(ON1C(CCC1=O)=O)=O>S(=O)(=O)(O)C1=CC=2C(C3=CC=CC=C3C2C=C1)COC(=O)ON1C(CCC1=O)=O | 3 |
C1COCCN1.BrC1=CC=C2CCCC(C2=C1)=O>>N1(CCOCC1)C1=CC=C2CCCC(C2=C1)=O | 5 |
C(CCC)OC=1C=C(OC2=CC=C(C#N)C=C2)C=CC1>>C(CCC)OC=1C=C(OC2=CC=C(CN)C=C2)C=CC1 | 5 |
Cl.C(C)(C)(C)NN.C(C1=CC=CC=C1)(=O)CC#N>>C(C)(C)(C)N1N=C(C=C1N)C1=CC=CC=C1 | 5 |
C(#N)C1=NN(C(C=C1)=O)CC(=O)NCC>CO[H].C([O-])([O-])=O.[K+].[K+].Cl.NO>C(C)NC(CN1N=C(C=CC1=O)C(NO)=N)=O | 3 |
FC(CN)(F)F.FC=1C=C(C=C(C1)C(F)(F)F)C(CC1=CC=CC=C1)(C1=NC=C(C=C1)OC)NC(OC(=C)C)=O>C1CCCO1>FC=1C=C(C=C(C1)C(F)(F)F)[C@](CC1=CC=CC=C1)(C1=NC=C(C=C1)OC)NC(=O)NCC(F)(F)F | 3 |
C(OC([N:8](C(OC(C)(C)C)=O)[C:9]1[CH:14]=C(C=O)[N:12]=[C:11]([C:17]([O:19][CH3:20])=[O:18])[C:10]=1[O:21][CH3:22])=O)(C)(C)C.COCCN(S(F)(F)F)CCOC.[C:43](O)([C:45]([F:48])(F)[F:46])=O.C([O-])(O)=O.[Na+]>C(Cl)Cl>[NH2:8][C:9]1[CH:14]=[C:43]([CH:45]([F:48])[F:46])[N:12]=[C:11]([C:17]([O:19][CH3:20])=[O:18])[C:10]=1[O:21][CH3... | 1 |
Cl[C:2]1[N:3]([CH2:28][CH2:29][CH3:30])[C:4](=[O:27])[C:5]2[NH:6][C:7]([C:11]3[CH:12]=[N:13][N:14]([CH2:16][C:17]4[CH:22]=[CH:21][CH:20]=[C:19]([C:23]([F:26])([F:25])[F:24])[CH:18]=4)[CH:15]=3)=[N:8][C:9]=2[N:10]=1.[F:31][C:32]([F:43])([F:42])[C:33]1C=CC(B(O)O)=C[CH:34]=1.C([O-])(O)=O.[Na+].[CH2:49]1[CH2:53]O[CH2:51][C... | 1 |
[Cl:1][C:2]1[C:3]([O:5][C:6](=[O:8])[CH:7]=1)=[O:4].[CH3:9][O:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[CH2:17][CH2:18][NH2:19].O>C(O)(=O)C>[CH3:9][O:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[CH2:17][CH2:18][N:19]=[C:3]([OH:4])/[C:2](/[Cl:1])=[CH:7]\[C:6]([OH:5])=[O:8] | 1 |
[OH:1][C:2]1[CH:7]=[C:6]([OH:8])[CH:5]=[CH:4][C:3]=1[C:9]1[N:14]=[C:13]([C:15]2[CH:20]=[CH:19][C:18]([CH3:21])=[CH:17][C:16]=2[CH3:22])[N:12]=[C:11]([C:23]2[CH:28]=[CH:27][C:26]([CH3:29])=[CH:25][C:24]=2[CH3:30])[N:10]=1.[CH2:31]([O:35][CH2:36][CH2:37][CH2:38][CH3:39])[CH:32]1[O:34][CH2:33]1.CN(C)CC1C=CC=CC=1>C1(C)C(C)... | 1 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][CH2:16][CH2:17][O:18][CH2:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)=[CH:11][C:10]=1[Cl:27])C1C=CC=CC=1>Br.C(O)(=O)C>[Cl:27][C:10]1[CH:11]=[C:12]([O:15][CH2:16][CH2:17][O:18][CH2:19][CH2:20][C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=2)[CH:13]=[CH:14][C:9]=1[OH... | 1 |
[CH3:1][C:2]1[N:7]=[C:6]([NH2:8])[CH:5]=[CH:4][CH:3]=1.[NH2:9][C:10]1[C:11]([C:17](O)=[O:18])=[N:12][C:13]([Cl:16])=[CH:14][N:15]=1>>[NH2:9][C:10]1[C:11]([C:17]([NH:8][C:6]2[CH:5]=[CH:4][CH:3]=[C:2]([CH3:1])[N:7]=2)=[O:18])=[N:12][C:13]([Cl:16])=[CH:14][N:15]=1 | 2 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[CH3:20][O:21][C:22]([C@@H:24]1[CH2:28][C@@H:27](O)[CH2:26][N:25]1[C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34])=[O:31])=[O:23].C(Br)(Br)(Br)[Br:38].C(O)C>ClCCl>[CH3:20][O:21][C:22]([C@@H:24]1[CH2:28][C@H:27]([Br:38])[CH2:26][N:25]1[C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34]... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([CH2:8][NH:9][CH3:10])[CH:5]=[CH:6][CH:7]=1.CCN([CH:17]([CH3:19])[CH3:18])C(C)C.[C:20]([O-:23])(O)=[O:21].[Na+].[CH2:25](Cl)Cl>>[Br:1][C:2]1[CH:3]=[C:4]([CH:5]=[CH:6][CH:7]=1)[CH2:8][N:9]([CH3:10])[C:20](=[O:21])[O:23][C:17]([CH3:19])([CH3:25])[CH3:18] | 2 |
[CH2:1]([N:8]1[C:12](=[O:13])[CH2:11][CH2:10][CH:9]1[C:14]([OH:16])=[O:15])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(=O)(=O)(O)O.[CH3:22]O>>[CH2:1]([N:8]1[C:12](=[O:13])[CH2:11][CH2:10][CH:9]1[C:14]([O:16][CH3:22])=[O:15])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
N1=C2C(=NC=C1)NC=C2.FC1=C(C=CC(=C1C=O)F)NS(=O)(=O)CCC>>FC1=C(C=CC(=C1C(C1=CNC2=NC=CN=C21)O)F)NS(=O)(=O)CCC | 5 |
[BH4-].[Na+].[CH3:3][C:4]1[C:12]2[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=2[N:6]2[CH2:13][CH2:14][C:15](=[O:16])[C:5]=12>CO>[CH3:3][C:4]1[C:12]2[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=2[N:6]2[CH2:13][CH2:14][CH:15]([OH:16])[C:5]=12 | 1 |
[CH3:1][O:2][C:3](=[O:38])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2N=C(C3N=C(C4CCCCC4)NC=3COC34CC5CC(CC(C5)C3)C4)SC=2)[CH:5]=1.Br[C:40]([Br:42])=O.C[OH:44]>>[CH3:1][O:2][C:3](=[O:38])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10](=[O:44])[CH2:40][Br:42])[CH:5]=1 | 1 |
C(CCCCC)C=1C=C2C=CC=C(C2=CC1)C(=O)NC=1C=C(OCC(=O)OC(C)C)C=CC1>>C(CCCCC)C=1C=C2C=CC=C(C2=CC1)C(=O)NC=1C=C(OCC(=O)O)C=CC1 | 5 |
C(C1=CC=C(C=O)C=C1)=O.N1=C(C=CC=C1)CN>>OCC1=CC=C(C=O)C=C1 | 5 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:8][C:9](=[O:28])[C:10]2[CH:15]=[C:14]([F:16])[CH:13]=[CH:12][C:11]=2[NH:17][C:18](=[O:27])[C:19]2[CH:24]=[CH:23][C:22]([F:25])=[CH:21][C:20]=2[OH:26])=[N:6][CH:7]=1.O[CH:30]1[CH2:39][CH2:38][C:33]2([O:37][CH2:36][CH2:35][O:34]2)[CH2:32][CH2:31]1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.... | 1 |
Cl.Cl.[F:3][CH:4]([F:32])[C:5]1[N:9]([C:10]2[CH:15]=[C:14]([N:16]3[CH2:21][CH2:20][O:19][CH2:18][CH2:17]3)[N:13]=[C:12]([NH:22][C@H:23]3[CH2:27][CH2:26][NH:25][CH2:24]3)[N:11]=2)[C:8]2[CH:28]=[CH:29][CH:30]=[CH:31][C:7]=2[N:6]=1.[C:33]1([CH2:39][CH:40]=O)[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1.C(O[BH-](OC(=O)C)OC(=O)C)... | 1 |
BrC1=NC=C(C(=C1)I)F.ClC1=CC(=C(C(=O)OC)C=C1OC)B1OC(C(O1)(C)C)(C)C>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+].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]>BrC1=NC=C(C(=C1)C1=C(C(=O)OC)C=C(C(=C1)Cl)OC)F | 3 |
[O:1]1[CH:5]=[N:4][C:3]([C:6]2[CH:13]=[CH:12][C:9]([CH:10]=O)=[CH:8][CH:7]=2)=[N:2]1.N1(C2C=C[C:22]([CH:23]=[O:24])=CC=2)C=CC=N1>>[O:1]1[CH:5]=[N:4][C:3]([C:6]2[CH:13]=[CH:12][C:9](/[CH:10]=[CH:22]/[CH:23]=[O:24])=[CH:8][CH:7]=2)=[N:2]1 | 1 |
COC(\C=C\OC)=O.CN1C(=CC2=CC=CC=C12)C1=CC=CC=C1>O.C(C)(=O)O.P(=O)(Cl)(Cl)Cl>CN1C(=C(C2=CC=CC=C12)/C=C/C(=O)OC)C1=CC=CC=C1 | 3 |
C1(=CC=CC=C1)S(=O)(=O)Cl.BrC1=C(C=C(C=C1)N)[N+](=O)[O-]>ClCCl.c1ccncc1>BrC1=C(C=C(C=C1)NS(=O)(=O)C1=CC=CC=C1)[N+](=O)[O-] | 3 |
IC1=CC=C(C=C1)Br.Cl.CN(CCC(=O)O)C.ClC1=C(C=CC=C1OC)O>[Cu]I.O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=CC=C(OC2=C(C(=CC=C2)OC)Cl)C=C1 | 3 |
C(C)OC(C1=C(N=CC=C1)C1=NNC=C1)=O>O.CO[H].[OH-].[Na+]>[Na].N1N=C(C=C1)C1=C(C(=O)O)C=CC=N1 | 3 |
[OH:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]1[NH:12][C@H:11]([C:13]([OH:15])=[O:14])[CH2:10][S:9]1.C(N(CC)CC)C.[C:23]1(=[O:29])[O:28][C:26](=[O:27])[CH2:25][CH2:24]1>CC(C)=O>[C:26]([CH2:25][CH2:24][C:23]([N:12]1[C@H:11]([C:13]([OH:15])=[O:14])[CH2:10][S:9][CH:8]1[C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=1[OH:1])=[O:... | 1 |
[OH:1][C:2]1([C:6]2[CH:11]=[CH:10][C:9]([NH:12][C:13](=[O:21])OC3C=CC=CC=3)=[CH:8][CH:7]=2)[CH2:5][O:4][CH2:3]1.Cl.[C:23]([C:27]1[CH:31]=[C:30]([CH2:32][NH2:33])[N:29]([C:34]2[CH:39]=[CH:38][CH:37]=[C:36]([Cl:40])[CH:35]=2)[N:28]=1)([CH3:26])([CH3:25])[CH3:24]>CC#N>[C:23]([C:27]1[CH:31]=[C:30]([CH2:32][NH:33][C:13]([NH... | 1 |
S1C(=CC=C1)CC(=O)O.C(=C)(P([O-])([O-])=O)P([O-])([O-])=O.[Na+].[Na+].[Na+].[Na+]>O>[Na].[Na].C(C)(=O)SCC(P(O)(O)=O)P(O)(O)=O | 3 |
NC1CCN(CC1)CCN1C(C=CC2=NC=C(C=C12)F)=O.O1CCOC2=NC=C(C=C21)C=O>>O1CCOC2=NC=C(C=C21)CNC2CCN(CC2)CCN2C(C=CC1=NC=C(C=C21)F)=O | 5 |
C(C)OC1(CCC2(OCCO2)CC1)C(=O)OCC>Cl.O1CCOCC1>C(C)OC1(CCC(CC1)=O)C(=O)OCC | 3 |
FC1=CC2=C(C(=C(S2)C(CCOC2=CC(=C(C=C2)OCC(=O)OCC)C)CCCC)C)C=C1>CO[H].[OH-].[Na+]>FC1=CC2=C(C(=C(S2)C(CCOC2=CC(=C(C=C2)OCC(=O)O)C)CCCC)C)C=C1 | 3 |
NCCC1=CC=C(C=C1)O.ClC1=CC(=NC=2N1N=CC2)C=2C=NC=C(C2)F>C(C)(C)N(C(C)C)CC.CC(C)O>FC=1C=C(C=NC1)C1=NC=2N(C(=C1)NCCC1=CC=C(C=C1)O)N=CC2 | 3 |
[CH2:1]([O:3][C:4]([C:6]1[NH:7][C:8]2[C:13]([CH:14]=1)=[CH:12][C:11]([Br:15])=[CH:10][CH:9]=2)=[O:5])[CH3:2].[H-].[Na+].I[CH3:19].O>CN(C=O)C>[CH2:1]([O:3][C:4]([C:6]1[N:7]([CH3:19])[C:8]2[C:13]([CH:14]=1)=[CH:12][C:11]([Br:15])=[CH:10][CH:9]=2)=[O:5])[CH3:2] | 2 |
[CH2:1]([C@H:8]1[C@@H:12]([C@H:13]2[CH2:17][C@@H:16]([OH:18])[CH2:15][N:14]2[C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[O:11][C:10]([CH3:27])([CH3:26])[N:9]1[C:28]([O:30][CH2:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)=[O:29])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[H-].[Na+].[CH2:40](I)[CH:41]=[CH... | 2 |
CC=1C=C(C=CC1)C(=C)C>O.CC(C)(C)O.CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)OC5=NN=C(C6=CC=CC=C65)OC(C7CC8CCN7CC8CC)C9=C1C=C(C=CC1=NC=C9)OC.[K+].[K+].[O-][Os](O)(O)(O)(O)[O-].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N.[K+].C(=O)([O-])[O-].[K+].[K+]>CC=1C=C(C=CC1)[C@@](CO)(C)O | 3 |
C(C)(C)OC1=CC=C(C=N1)C=1C(=CC=2N(C1)C=CN2)C>O.CO[H].ClCCl.IN1C(CCC1=O)=O>IC1=CN=C2N1C=C(C(=C2)C)C=2C=NC(=CC2)OC(C)C | 3 |
[CH3:1][O:2][CH2:3][C:4](Cl)=[O:5].[NH2:7][C:8]1[N:13]=[C:12]([NH2:14])[N:11]=[C:10]([NH:15][CH:16]2[CH2:18][CH2:17]2)[N:9]=1>N1C=CC=CC=1>[CH3:1][O:2][CH2:3][C:4]([NH:14][C:12]1[N:13]=[C:8]([NH:7][C:4](=[O:5])[CH2:3][O:2][CH3:1])[N:9]=[C:10]([NH:15][CH:16]2[CH2:18][CH2:17]2)[N:11]=1)=[O:5] | 1 |
[CH3:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([C:8]([N:10]([CH:23]([CH3:25])[CH3:24])[C:11]2[CH:12]=[C:13](B(O)O)[S:14][C:15]=2[C:16]([O:18][CH3:19])=[O:17])=[O:9])[CH2:4][CH2:3]1.Br[C:27]1[CH:32]=[CH:31][C:30]([C:33]2[O:34][C:35]3[C:36]([N:41]=2)=[N:37][CH:38]=[CH:39][CH:40]=3)=[CH:29][CH:28]=1.[F-].[Cs+].COCCOC>C1C=CC([P]([Pd... | 2 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([C:10]3[C:18]4[C:13](=[N:14][CH:15]=[C:16]([C:19]5[CH:38]=[CH:37][C:22]([CH2:23][N:24]6[CH2:29][CH2:28][N:27](C(OC(C)(C)C)=O)[CH2:26][CH2:25]6)=[CH:21][CH:20]=5)[CH:17]=4)[N:12]([S:39]([C:42]4[CH:48]=[CH:47][C:45]([CH3:46])=[CH:44][CH:43]=4)(=[O:41])=[O:40])[CH:11]=3)=[CH:7][CH:8]=2)[CH:... | 1 |
[S-]C#N.[K+].Cl.NC1C(CCCC1)=O>>N1C(=NC2=C1CCCC2)S | 5 |
O1CCC2=C1N=CC=C2C(=O)OCC>O.C1CCCO1.Cl.O[Li].O>O1CCC2=C1N=CC=C2C(=O)O | 3 |
FC1=CC(=C(C=C1)N1CN(C(C2=CC=C(C=C12)C(F)(F)F)=O)C1=CNC(C=C1)=O)C>CCO[H].[HH].CS(=O)C.[Pt]>FC1=CC=C(C=C1)N1CN(C(C2=CC=C(C=C12)C(F)(F)F)=O)C1=CNC(C=C1)=O | 3 |
BrC=1C(=C(C=O)C(=CC1)F)C.FC=1C=C2C(=CNC2=CC1)C[C@@H](C)NC[C@H](C(=O)OC)C>C1(=CC=CC=C1)C.C(C)(=O)O>BrC=1C(=C(C(=CC1)F)[C@H]1N([C@@H](CC2=C1NC1=CC=C(C=C21)F)C)C[C@H](C(=O)OC)C)C | 3 |
C(=O)C=1C=C(C=CC1)B(O)O.C(C)C1(C(NCCCC1)=O)C1=CC(=CC=C1)O>ClCCl.c1ccncc1.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>C(C)C1(C(N(CCCC1)C)=O)C=1C=C(OC=2C=C(C=O)C=CC2)C=CC1 | 3 |
[CH3:1][S:2](Cl)(=[O:4])=[O:3].[NH2:6][C:7]1[C:8]([F:37])=[C:9]([C:14]2[C:18]([C:19]3[CH:24]=[CH:23][N:22]=[C:21]([NH:25][CH2:26][C@@H:27]([NH:29][C:30](=[O:33])[O:31][CH3:32])[CH3:28])[N:20]=3)=[CH:17][N:16]([CH:34]([CH3:36])[CH3:35])[N:15]=2)[CH:10]=[C:11]([Cl:13])[CH:12]=1.C(=O)(O)[O-].[Na+]>C(Cl)Cl.N1C=CC=CC=1>[Cl:... | 1 |
C(C1=CC=CC=C1)OCCNC1=C(C(=CC=2N(C(=NC21)C)C)C)Br.CC1(COB(OC1)C=1C=CC=C2C(=CNC12)C(=O)C1=CC(=C(C(=C1)F)F)F)C>C1CCCO1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].CS(=O)(=O)O[Pd]c1ccccc1-c2ccccc2N.COc3cccc(OC)c3-c4ccccc4P(C5CCCCC5)C6CCCCC6>C(C1=CC=CC=C1)OCCNC1=C(C(=CC=2N(C(=NC21)C)C)C)C=2C=CC=C1C(=CNC21)C(=O)C2=CC(=C(C(=C2)F)F)F | 3 |
[O:1]([C:8]1[CH:9]=[C:10]([CH:14](O)[CH3:15])[CH:11]=[CH:12][CH:13]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[N+](C1C=CC=C([N+]([O-])=O)C=1)([O-])=O>CS(C)=O>[O:1]([C:8]1[CH:9]=[C:10]([CH:11]=[CH:12][CH:13]=1)[CH:14]=[CH2:15])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
BrCCCCN1C=CC2=NC(=CC=C21)OC>>BrCCCCN1C=C(C2=NC(=CC=C21)OC)C=O | 5 |
FC(C(=O)OC(C(F)F)=O)F.N(N)C(=O)C1=CC=C(CN(C(=O)N2CCN(CC2)C2COC2)C2=CC=CC=C2)C=C1>ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>FC(C1=NN=C(O1)C1=CC=C(CN(C(=O)N2CCN(CC2)C2COC2)C2=CC=CC=C2)C=C1)F | 3 |
O1CCC2=C1C=CC(=C2)N2C(=NC(=C(C2=O)CC2=CC=C(C=C2)C=2C(=CC=CC2)C#N)CCC)C>[N+](O[H])([H])([H])[H].[Cl-].CS(=O)C.C(O)([O-])=O.[Na+]>O1CCC2=C1C=CC(=C2)N2C(=NC(=C(C2=O)CC2=CC=C(C=C2)C2=C(C=CC=C2)C2=NOC(N2)=O)CCC)C | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:21]=[CH:22][CH:23]=1)[O:5][C:6]1[N:11]=[C:10]2[S:12][C:13]([NH:15][C:16]([CH:18]3[CH2:20][CH2:19]3)=[O:17])=[N:14][C:9]2=[CH:8][CH:7]=1.[CH3:24][N:25]1[C:29]([C:30](O)=[O:31])=[CH:28][N:27]=[CH:26]1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(N(CC)C(C)C)(C)C>CN(C)C=O>[CH:18]1(... | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.ClC1=CC2=C(N[C@H]3CCN2C3)N=C1C1=CC(=CC=C1)C(F)(F)F.CC1(OC[C@@H](O1)COC=1C=NC(=NC1)N)C>C1CCCO1.CCN(CC)CC>ClC1=CC2=C(N([C@H]3CCN2C3)C(=O)NC3=NC=C(C=N3)OC[C@@H]3OC(OC3)(C)C)N=C1C1=CC(=CC=C1)C(F)(F)F | 3 |
C(C)OC(=O)C=1N=CN(C1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C>>C(C)(C)(C)OC(=O)NC1=C(N=CN1C)C(=O)O | 5 |
C(=O)=O.ClC1=CC(=CC(=C1)C)Cl>C1CCCO1.C(CCC)[Li]>ClC1=C(C(=O)O)C(=CC(=C1)C)Cl | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([F:8])[C:3]=1[NH:9][C:10]1[NH:22][C:21]2[C:16]3[N:17]=[C:18]([CH3:20])[O:19][C:15]=3[C:14]([C:23](OC)=[O:24])=[CH:13][C:12]=2[N:11]=1.[F:27][C:28]1[CH:34]=[CH:33][C:32]([C:35]([F:38])([F:37])[F:36])=[CH:31][C:29]=1[NH2:30].C[Al](C)C>C1(C)C=CC=CC=1>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C... | 1 |
[Br-].C[Mg+].C1(=CC=CC=C1)C(N1C=NC(=C1)C=O)(C1=CC=CC=C1)C1=CC=CC=C1>C1CCCO1>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1C=NC(=C1)C(C)O | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]([OH:12])=[O:11])[CH:5]=[CH:6][CH:7]=1>CO.[Pd]>[F:1][C:2]1[CH:3]=[C:4]([CH2:8][CH2:9][C:10]([OH:12])=[O:11])[CH:5]=[CH:6][CH:7]=1 | 1 |
[O:1]=[C:2]1[NH:6][C:5]2[CH:7]=[CH:8][CH:9]=[C:10]([CH2:11][CH2:12][C:13]([OH:15])=O)[C:4]=2[N:3]1[CH2:16][C:17]1[CH:22]=[C:21]([O:23][CH3:24])[C:20]([O:25][CH3:26])=[C:19]([O:27][CH3:28])[CH:18]=1.Cl.CN(C)CCCN=C=NCC.[CH2:41]([NH2:48])[C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=1>CC(N(C)C)=O>[O:1]=[C:2]1[NH:6][C:5]2[C... | 1 |
[C:1]([O:5][C:6](=[O:29])[NH:7][C@H:8]([C:16]1[NH:17][CH:18]=[C:19]([C:21]2[CH:26]=[CH:25][C:24]([C:27]#[N:28])=[CH:23][CH:22]=2)[N:20]=1)[CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)([CH3:4])([CH3:3])[CH3:2].Cl.NO.[CH2:33]([N:35](CC)CC)[CH3:34].C(OC(=O)C)(=[O:42])C>CCO>[C:1]([O:5][C:6](=[O:29])[NH:7][C@H:8]([... | 1 |
C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14]2[C:15]3[C:30]([CH:31]4[CH2:33][CH2:32]4)=[CH:29][N:28]=[CH:27][C:16]=3[N:17]=[C:18]([C:20]3[CH:25]=[CH:24][N:23]=[C:22](Cl)[CH:21]=3)[N:19]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[C:34]([C:36]1[CH:41]=[CH:40][C:39]([CH2:42][C:43]([NH2:45])=[O:44])=[CH:38][CH:37]=1)#[N:35]>>[C:34]([C:36]1... | 2 |
C(C)(=O)OC(C)=O.NC(C(=O)OCC)(CCC#N)C(F)F>>C(C)(=O)NC(C(=O)OCC)(CCC#N)C(F)F | 5 |
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