smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClCC1=NC=CC(=C1)C(=O)OC>ClCCl.C1CCNC1.CCN(CC)CC.C([O-])([O-])=O.[Na+].[Na+]>N1(CCCC1)CC1=NC=CC(=C1)C(=O)OC | 3 |
FC(C(=O)N1CC2=C(CCC1)C=CC(=C2)N)(F)F.ClC=1C(=NC=C(C1)C(F)(F)F)N1C(=CC=C1)S(=O)(=O)Cl>>ClC=1C(=NC=C(C1)C(F)(F)F)N1C(=CC=C1)S(=O)(=O)NC1=CC2=C(CCCNC2)C=C1 | 5 |
ClC1C=CC=CC=1NC(=O)NC1C=CC(C2C=C3C(CN([C@@H](C(C)C)C(O)=O)C3=O)=CC=2)=NC=1.[CH3:35][C:36]1[CH:37]=[C:38]([NH:43][C:44](=[O:70])[NH:45][C:46]2[CH:47]=[CH:48][C:49]([C:52]3[CH:60]=[C:59]4[C:55]([CH2:56][N:57]([C@@H:62]([CH:67]([CH3:69])[CH3:68])[C:63]([O:65]C)=[O:64])[C:58]4=[O:61])=[CH:54][CH:53]=3)=[N:50][CH:51]=2)[CH:... | 1 |
C(C1=CC=CC=C1)OC1=C2C(C=C(OC2=CC(=C1)OCC1=CC=CC=C1)C1=CC=C(C=C1)OCC1=CC=CC=C1)=O>>C(C1=CC=CC=C1)OC1=C2C(C(=C(OC2=CC(=C1)OCC1=CC=CC=C1)C1=CC=C(C=C1)OCC1=CC=CC=C1)O)=O | 5 |
ClCCC(=O)Cl.O1CCC2=C1C=CC=C2>>ClCCC(=O)C=1C=CC2=C(CCO2)C1 | 5 |
ClC1=C(C=CC(=C1)OC)C1=NN=C(O1)C12CCC(CC1)(CC2)CCCC(C)=O>>ClC1=C(C=CC(=C1)OC)C1=NN=C(O1)C12CCC(CC1)(CC2)CCCC(C)O | 5 |
N1=CC=CC2=CC(=CC=C12)C=O>>ClC=1C=NC2=CC=C(C=C2C1)C=O | 5 |
BrC=1C(=NC(=NC1)Cl)N(NC(=O)OC(C)(C)C)C1CCOCC1>>BrC=1C(=NC(=NC1)C#N)N(NC(=O)OC(C)(C)C)C1CCOCC1 | 5 |
C(C)OC(C1=CC=C(C=C1)O)=O>CC#N.BrN1C(CCC1=O)=O.F[B-](F)(F)F.[H+]>C(C)OC(C1=CC(=C(C=C1)O)Br)=O | 3 |
BrC1=CC2=C(N=C(N=C2)NC2=CC(=C(C=C2)N2CCN(CC2)C(=O)OC(C)(C)C)F)N2C1=NCC2>O.ClCCl.C1(=CC=CC=C1)B(O)O.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]>FC1=C(C=CC(=C1)NC=1N=CC2=C(N1)N1C(C(=C2)C2=CC=CC=C2)=NCC1)N1CCN(CC1)C(=O)OC(C)(C)C | 4 |
C(C=1C(O)=CC=CC1)=O.FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCCI)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCCOC1=CC=C(C=O)C=C1)F | 3 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:15]=[CH:16][N:17]=1)[C:12]([OH:14])=[O:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:18](=O)([O-])O.[K+].IC>CN(C)C=O.O>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:15]=[CH:16][N:17]=1)[C:12]([O:14][CH3:18])=[O:13])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
Cl.Cl.[NH2:3][C:4]1[CH:12]=[CH:11][C:7]([C:8]([NH2:10])=[NH:9])=[CH:6][CH:5]=1.C([BH3-])#N.[Na+].[OH-].[Na+].O.C(O)(=O)CC(CC(O)=O)(C(O)=O)O.O.O.P([O-])([O-])(O)=O.[Na+].[Na+]>O>[CH:6]1[C:7]([C:8]([NH2:10])=[NH:9])=[CH:11][CH:12]=[C:4]([NH2:3])[CH:5]=1 | 2 |
BrC1=C(C=CC(=C1)CC(C)(C)C)CC(C(=O)O)C>>BrC1=C(C=CC(=C1)CC(C)(C)C)CC(C(=O)Cl)C | 5 |
Cl[C:2]1[N:3]=[N:4][CH:5]=[C:6]([Cl:8])[CH:7]=1.[CH3:9][N:10]1[C:18]2[C:13](=[CH:14][C:15](B(O)O)=[CH:16][CH:17]=2)[CH:12]=[N:11]1.C([O-])([O-])=O.[K+].[K+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=... | 1 |
COC([C@@H](NC(=O)OC(C)(C)C)CC1=CC=C(C=C1)O)=O>C1CCCO1.N(=O)OC(C)(C)C>COC([C@@H](NC(=O)OC(C)(C)C)CC1=CC(=C(C=C1)O)[N+](=O)[O-])=O | 3 |
BrCC(CN1C(C=2C(C1=O)=CC=CC2)=O)=O.NC1=NC=C(C=C1N1CCN(CC1)C(=O)OC(C)(C)C)C1CC1>O1CCOCC1.C(C)(C)N(C(C)C)CC>C1(CC1)C=1C=C(C=2N(C1)C=C(N2)CN2C(C1=CC=CC=C1C2=O)=O)N2CCN(CC2)C(=O)OC(C)(C)C | 3 |
N1=CC=CC2=C1NC1=C2CN2CCCC2C1.O1C(C1)C1=CC=NC=C1>N(C)(C)C=O.[H-].[Na+]>N1=CC=C(C=C1)C(CN1C2=C(C=3CN4CCCC4CC31)C=CC=N2)O | 3 |
CN1C(=NC=C1)C=O.N1C(=NC=C1)CNCC=1C=C2CCN(CC2=CC1)CCCCN(CCC)CCC>CO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>N1C(=NC=C1)CN(CC=1N(C=CN1)C)CC=1C=C2CCN(CC2=CC1)CCCCN(CCC)CCC | 3 |
ClC1=CC=C(C=C1)Br.CON(C([C@H](C)NC(OCC1=CC=CC=C1)=O)=O)C>C1CCCO1.C(C)(C)[Mg]Cl>C(C1=CC=CC=C1)OC(N[C@H](C(=O)C1=CC=C(C=C1)Cl)C)=O | 3 |
C(C1C=C(C2SC(C3C=CC=C4C=3CC[C@H]4[NH:27][S:28]([CH:31]=[CH2:32])(=[O:30])=[O:29])=CN=2)C=CC=1OC(C)C)#N.Cl.[NH:34]1[CH2:39][CH2:38][CH2:37][C@@H:36]([OH:40])[CH2:35]1>CN(C=O)C>[OH:40][C@@H:36]1[CH2:37][CH2:38][CH2:39][N:34]([CH2:32][CH2:31][S:28]([NH2:27])(=[O:30])=[O:29])[CH2:35]1 | 2 |
CC(=O)NC1=CC=C(C=C1)N.BrC=1C(=NC(=NC1)Cl)NC1=CC(=C(C(=C1)OC)OC)OC>CC#N.O.C(C)OCC.Cl.CC(C)O>Cl.BrC=1C(=NC(=NC1)NC1=CC=C(C=C1)NC(C)=O)NC1=CC(=C(C(=C1)OC)OC)OC | 3 |
Cl.NCC(=O)N.NC1=NC(=C(C(=N1)S(=O)C)C=1C=CC(N(N1)C(C)C)=O)C1=CC=CC=C1>>NC1=NC(=C(C(=N1)NCC(=O)N)C1=NN(C(C=C1)=O)C(C)C)C1=CC=CC=C1 | 5 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[CH3:7][C:8]1([CH3:36])[C:32](=[O:33])[CH2:31][CH2:30][C@@:29]2([CH3:34])[C:9]1=[CH:10][CH2:11][C@@H:12]1[C@@H:28]2[CH2:27][CH2:26][C@@:25]2([CH3:35])[C@H:13]1[CH2:14][CH:15]=[C:16]2[C@H:17]([CH3:24])[CH2:18][CH2:19][CH2:20][CH:21]([CH3:23])[CH3:22].O>C(OCC)C>[OH:33][C@H:32]1[CH2:31][CH... | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([O:8][C:9]2[CH:10]=[CH:11][C:12]([NH:15][C:16]([NH:18][C:19](=[O:24])[C:20]([CH3:23])([CH3:22])[CH3:21])=[O:17])=[N:13][CH:14]=2)[CH:5]=[CH:4][N:3]=1.Cl[C:26]([O:28][C:29]([CH3:31])=[CH2:30])=[O:27].O>N1C=CC=CC=1>[C:19]([NH:18][C:16](=[O:17])[NH:15][C:12]1[N:13]=[CH:14][C:9]([O:8][C:6]2[CH:5]=... | 1 |
Cl.CNC.C(=O)(OC(C)(C)C)N1CC(C1)C(=O)O>N(C)(C)C=O.CCN(CC)CC.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>CN(C(=O)C1CN(C1)C(=O)OC(C)(C)C)C | 3 |
ClC1=CC=C(CNC(=O)C=2C(C3=C(N(C2)C)C=C(S3)CCl)=O)C=C1.NC=1C=C(C=CC1)C(CNC)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>NC=1C=C(C=CC1)C(CN(C)CC1=CC=2N(C=C(C(C2S1)=O)C(=O)NCC1=CC=C(C=C1)Cl)C)O | 3 |
Cl.C(C)OC(CCN)=O.COCCCCC(C=1OC2=C(C1C)C=C(C=C2)OC)NC2=CC=C(C(=O)O)C=C2>>COCCCCC(C=1OC2=C(C1C)C=C(C=C2)OC)NC2=CC=C(C=C2)C(=O)NCCC(=O)OCC | 5 |
[NH2:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([C:8]2[N:13]=[CH:12][C:11]([OH:14])=[CH:10][CH:9]=2)[CH2:4][CH2:3]1.[C:15]1([S:21][CH2:22][C:23](O)=[O:24])[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1>>[OH:14][C:11]1[CH:10]=[CH:9][C:8]([C@H:5]2[CH2:4][CH2:3][C@H:2]([NH:1][C:23](=[O:24])[CH2:22][S:21][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17... | 2 |
C(C1=CC=CC=C1)OC1=CC=2C3=C(C=NC2C=C1OC)N(C(N3C3=C(C=C(C#N)C=C3)F)=O)C>ClCCl.C(=O)(C(F)(F)F)O.B(Br)(Br)Br>FC=1C=C(C#N)C=CC1N1C(N(C=2C=NC=3C=C(C(=CC3C21)O)OC)C)=O | 3 |
CC1=C(SC2=C1C=CC=C2)S(=O)(=O)O>ClCCl.P(=O)(Cl)(Cl)Cl>CC=1C2=C(SC1S(=O)(=O)Cl)C=CC=C2 | 3 |
FC1=C(N)C=CC(=C1)F.C1(CC1)(C(=O)O)C(=O)O>>FC1=C(C=CC(=C1)F)NC(=O)C1(CC1)C(=O)O | 5 |
NC1=C(C(=O)N)C(=CC(=C1)OC)OC.OCCC=1NC2=CC=C(C=C2C1)C=O>>OCCC=1NC2=CC=C(C=C2C1)C1=NC2=CC(=CC(=C2C(N1)=O)OC)OC | 5 |
N(=[N+]=[N-])CC1=NN(C=C1)C1=CC=C(C=C1)I>>IC1=CC=C(C=C1)N1N=C(C=C1)CN | 5 |
[CH2:1]([N:8]([CH2:26][C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1)[C@H:9]1[CH2:14][CH2:13][C@@H:12]([N:15]([CH:17]([CH3:19])[CH3:18])[CH3:16])[CH2:11][C@H:10]1[CH2:20][C:21](=[O:25])[CH:22]([CH3:24])[CH3:23])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[BH4-].[Na+].[NH4+].[Cl-].C([O-])(O)=O.[Na+]>CO>[CH2:1]([N:8]([CH2:2... | 1 |
O(C1=CC=CC=C1)C1=NC=C(C=N1)N1CCC(CC1)O[Si](C(C)C)(C(C)C)C(C)C>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>O(C1=CC=CC=C1)C1=NC=C(C=N1)N1CCC(CC1)O | 3 |
[H-].[Na+].[CH3:3][C:4]1[CH:11]=[CH:10][CH:9]=[C:8]([CH3:12])[C:5]=1[CH2:6][OH:7].Cl[C:14]1[C:15]2[N:16]([C:20]([CH3:24])=[C:21]([CH3:23])[N:22]=2)[CH:17]=[CH:18][N:19]=1>C(#N)C>[CH3:23][C:21]1[N:22]=[C:15]2[C:14]([O:7][CH2:6][C:5]3[C:8]([CH3:12])=[CH:9][CH:10]=[CH:11][C:4]=3[CH3:3])=[N:19][CH:18]=[CH:17][N:16]2[C:20]=... | 1 |
ClC(=O)OCC1=CC=CC=C1.C(C1=CC=CC=C1)N1C[C@H]([C@@H](CC1)CC1=CC=C(C=C1)C=1C=NC2=CC=CC=C2C1)O[Si](C)(C)C(C)(C)C>CCO[H].[OH-].[Na+].ClCCCl>C(C1=CC=CC=C1)OC(=O)N1C[C@H]([C@@H](CC1)CC1=CC=C(C=C1)C=1C=NC2=CC=CC=C2C1)O[Si](C)(C)C(C)(C)C | 3 |
[NH2:1][CH2:2][C@@H:3]([C:12]1[CH:21]=[CH:20][C:19]([OH:22])=[C:18]2[C:13]=1[CH:14]=[CH:15][C:16](=[O:23])[NH:17]2)[O:4][Si:5]([C:8]([CH3:11])([CH3:10])[CH3:9])([CH3:7])[CH3:6].[Cl:24][C:25]1[CH:30]=[CH:29][CH:28]=[C:27]([Cl:31])[C:26]=1[CH2:32][CH2:33][O:34][CH2:35][CH2:36][N:37]1[CH2:44][CH2:43][C:40]2([O:42][CH2:41]... | 2 |
Br[CH2:2][C:3]1[C:8]([O:9][CH2:10][CH3:11])=[CH:7][CH:6]=[CH:5][C:4]=1[N:12]1[C:16](=[O:17])[N:15]([CH3:18])[N:14]=[N:13]1.[C:19]1([N:25]2[CH:29]=[CH:28][C:27]([OH:30])=[N:26]2)[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.C(=O)([O-])[O-].[K+].[K+].C(#N)C>O>[C:19]1([N:25]2[CH:29]=[CH:28][C:27]([O:30][CH2:2][C:3]3[C:8]([O:9][... | 2 |
C(C)(SCC1=CC(=CC=C1)O[C@@H]1CN(CC1)C(C1=C(C=CC(=C1)C)C)=O)=O>CC#N.O.c1ccncc1.Cl.C(O)([O-])=O.[Na+].ClN1C(CCC1=O)=O.N1(CCCC1)C1=CC=NC=C1>CC1=C(C=C(C=C1)C)C(=O)N1C[C@H](CC1)OC1=CC(=CC=C1)CS(=O)(=O)N1C(CCC1)C1=NC=CC=C1 | 3 |
[CH2:1]([O:8][CH2:9][CH2:10]C(O)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CC[N:16]([CH2:19]C)CC.C(Cl)(=O)[O:22]CC.[N-]=[N+]=[N-].[Na+]>CCOC(C)=O>[C:2]1([CH2:1][O:8][CH2:9][CH2:10][N:16]=[C:19]=[O:22])[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
[CH2:1]([C:4]1[C:12]([N:13]([CH2:20][CH3:21])[CH:14]2[CH2:19][CH2:18][O:17][CH2:16][CH2:15]2)=[CH:11][CH:10]=[CH:9][C:5]=1[C:6]([OH:8])=O)[CH:2]=[CH2:3].[CH3:22][O:23][C:24]1[C:29]([CH2:30][NH2:31])=[C:28]([CH:32]([CH2:34][CH:35]=[CH2:36])[CH3:33])[CH:27]=[C:26]([CH3:37])[N:25]=1.C(Cl)CCl.C1C=NC2N(O)N=NC=2C=1.CN1CCOCC1... | 2 |
[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([C:10]([C:15]2[NH:23][C:18]3=[N:19][CH:20]=[CH:21][CH:22]=[C:17]3[CH:16]=2)=[CH:11][CH:12]([CH3:14])[CH3:13])[CH:7]=[CH:8][CH:9]=1)[CH3:2].[H][H]>CO.[Pd]>[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([CH:10]([C:15]2[NH:23][C:18]3=[N:19][CH:20]=[CH:21][CH:22]=[C:17]3[CH:16]=2)[CH2:11][CH:12]([CH3:14])[... | 1 |
ClC(C1=CC=C(C=C1)C(C(=O)OCC)C)C1S(CCC1)(=O)=O>>O=S1(C(CCC1)=CC1=CC=C(C=C1)C(C(=O)OCC)C)=O | 5 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)N1N[C@@H](CCC1)C(=O)OC)CC=1SC=C(N1)C=1C=C2C(=C(N(C2=CC1)CC)C=1C(=NC=CC1)[C@H](C)OC)CC(CO)(C)C>>C(C)(C)(C)OC(=O)N[C@H](C(=O)N1N[C@@H](CCC1)C(=O)O)CC=1SC=C(N1)C=1C=C2C(=C(N(C2=CC1)CC)C=1C(=NC=CC1)[C@H](C)OC)CC(CO)(C)C | 5 |
[Cl:1][C:2]1[CH:21]=[C:20]([Cl:22])[CH:19]=[CH:18][C:3]=1[O:4][C:5]1[N:14]=[C:13]([O:15][CH2:16][CH3:17])[CH:12]=[CH:11][C:6]=1[C:7](OC)=[O:8].[H-].[Al+3].[Li+].[H-].[H-].[H-].O.O.O.O.O.O.O.O.O.O.S([O-])([O-])(=O)=O.[Mg+2]>O1CCCC1>[Cl:1][C:2]1[CH:21]=[C:20]([Cl:22])[CH:19]=[CH:18][C:3]=1[O:4][C:5]1[C:6]([CH2:7][OH:8])=... | 2 |
N1(CCCCC1)CCN.C(C)NC1=C(C(=O)O)C=CC(=N1)Cl>C1CCCO1.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>ClC1=NC(=C(C(=O)NCCN2CCCCC2)C=C1)NCC | 3 |
[H-].[Na+].[N+:3]([C:6]1[CH:7]=[C:8]2[NH:14][C:13](=[O:15])[O:12][C:10](=[O:11])[C:9]2=[CH:16][CH:17]=1)([O-:5])=[O:4].[CH3:18]I.Cl>CN(C=O)C>[CH3:18][N:14]1[C:13](=[O:15])[O:12][C:10](=[O:11])[C:9]2[CH:16]=[CH:17][C:6]([N+:3]([O-:5])=[O:4])=[CH:7][C:8]1=2 | 1 |
C1(=CC=CC=C1)S(=O)(=O)OC1=CC2=C(SC=C2C(=O)O)C=C1>Cl.[OH-].[Na+]>OC1=CC2=C(SC=C2C(=O)O)C=C1 | 3 |
[CH2:1]([N:3]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([C:12]#[N:13])[CH:10]=2)[CH:5]=[C:4]1[CH2:14][CH2:15][C@@H:16]1[CH2:20][CH2:19][CH2:18][N:17]1[C:21]([C@H:23]1[CH2:27][CH2:26][CH2:25][NH:24]1)=[O:22])[CH3:2].C([N:31](C(C)C)CC)(C)C.Br[CH:38]([CH3:44])[C:39]([O:41][CH2:42][CH3:43])=[O:40]>C(#N)C>[CH2:42]([O:41][C:39](=[O:4... | 1 |
[H-].[Na+].[N:3]1[N:4]=[CH:5][N:6]([NH:8][C:9]2[CH:16]=[CH:15][C:12]([C:13]#[N:14])=[CH:11][CH:10]=2)[CH:7]=1.[CH2:17]([O:24][C:25]1[C:30]([O:31][CH3:32])=[CH:29][C:28]([CH2:33]Cl)=[CH:27][C:26]=1[Cl:35])[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.C(OCC)(=O)C>CN(C=O)C.O>[CH2:17]([O:24][C:25]1[C:30]([O:31][CH3:32])=[... | 1 |
C(C1=CC=CC=C1)OC=1C(=CC(=NC1CCCCCCCCCCOCOC)N)C>CO[H].Cl.O.O.[Pd].[HH]>NC1=CC(=C(C(=N1)CCCCCCCCCCO)O)C | 3 |
[Br:1][C:2]1[N:6]=[C:5]([O:7][CH2:8][CH2:9][CH3:10])[N:4](COCC[Si](C)(C)C)[C:3]=1[CH:19]=[O:20].C(O)(C(F)(F)F)=O>>[Br:1][C:2]1[N:6]=[C:5]([O:7][CH2:8][CH2:9][CH3:10])[NH:4][C:3]=1[CH:19]=[O:20] | 1 |
[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][C:14]([OH:16])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].[NH2:17][CH:18]1[CH2:24][CH2:23][C:22]2[CH:25]=[CH:26][CH:27]=[CH:28][C:21]=2[NH:20][C:19]1=[O:29]>>[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][C:14]([NH:17][CH:18]1[CH2:24][CH2:23][C:22]2... | 1 |
[C:1]([O:5][CH:6]([C:11]1[N:16]([CH3:17])[C:15](=[O:18])[C:14]2[NH:19][CH:20]=[CH:21][C:13]=2[C:12]=1[C:22]1[CH:27]=[CH:26][C:25]([Cl:28])=[CH:24][CH:23]=1)[C:7]([O:9]C)=[O:8])([CH3:4])([CH3:3])[CH3:2].Br[CH2:30][CH2:31][N:32]1[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33]1>>[C:1]([O:5][CH:6]([C:11]1[N:16]([CH3:17])[C:15](=[... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:24]=[CH:25][CH:26]=1)[CH2:6][C:7]1[C:16]2[C:11](=[CH:12][C:13]([O:19][CH3:20])=[C:14]([O:17][CH3:18])[CH:15]=2)[C:10]([CH2:21][C:22]#[N:23])=[CH:9][N:8]=1.[Se](=O)=[O:28]>C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:24]=[CH:25][CH:26]=1)[C:6]([C:7]1[C:16]2[C:11](=[CH:12][C:13]([O:19... | 1 |
FC1=C(C=C(C=C1)F)Br.CON(C(C(CC#C)NC(OC(C)(C)C)=O)=O)C>C1CCCO1.ClCCl.C(C)(C)[Mg]Cl>FC1=C(C=C(C=C1)F)C(C(CC#C)NC(OC(C)(C)C)=O)=O | 3 |
[S:1]1[C:5]2=[C:6]([C:13]([OH:15])=O)[C:7]3[CH:8]=[CH:9][CH:10]=[CH:11][C:12]=3[N:4]2[CH2:3][CH2:2]1.[CH2:16]1[CH:25]2[N:20]([CH2:21][CH2:22][CH2:23][CH2:24]2)[CH2:19][CH2:18][CH:17]1[CH2:26]N.C([N:32]1CCC(CNC(C2C3C(=CC=CC=3)NC=2)=O)CC1)CCC>>[CH2:16]1[CH:25]2[N:20]([CH2:21][CH2:22][CH2:23][CH2:24]2)[CH2:19][CH2:18][CH:... | 1 |
C(CCO)O.[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)Cl>>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCCCO | 5 |
CC=1C(=C2C=CN(C2=CC1)S(=O)(=O)C1=CC=C(C)C=C1)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>CC1=C(C=2C=CN(C2C=C1)S(=O)(=O)C1=CC=C(C)C=C1)N | 3 |
ClC1=CC=C(C=C1)[Mg]Br.BrC=1N(C(=C(N1)C=O)C(=O)OCCCC)CCC>>BrC=1N(C(=C(N1)C(O)C1=CC=C(C=C1)Cl)C(=O)OCCCC)CCC | 5 |
C(C)[C@@H]1CN(CC[C@H]1C(=O)OCC)C(=O)OC(C)(C)C>O1CCOCC1.[OH-].[Li+]>C(C)(C)(C)OC(=O)N1C[C@H]([C@@H](CC1)C(=O)O)CC | 3 |
C(C)(C)(C)OC(NC1CC2CCC(C1)N2CC(C2=C1N=C(C=NC1=CC=C2)OC)O)=O>>NC1CC2CCC(C1)N2CC(O)C2=C1N=C(C=NC1=CC=C2)OC | 5 |
[OH:1][C:2]1[C:11]([O:12][CH3:13])=[CH:10][C:9]([N+:14]([O-:16])=[O:15])=[C:8]2[C:3]=1[CH:4]=[CH:5][CH:6]=[N:7]2.[CH2:17](Br)[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24].CN(C)P(=O)(N(C)C)N(C)C.C1OC1C>C(N(CC)CC)C>[CH3:13][O:12][C:11]1[C:2]([O:1][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24]... | 1 |
BrCC(=O)OCC.O=C1N([C@H]2C3=C([C@H](N1C2)C(=O)OC)NN=C3)OCC3=CC=CC=C3>CC#N.C(C)(C)N(C(C)C)CC>COC(=O)[C@H]1N2C(N([C@@H](C3=C1N(N=C3)CC(=O)OCC)C2)OCC2=CC=CC=C2)=O | 3 |
[NH2:1][C:2]1[N:3]=[C:4]([C:15]2[C:20]([O:21][CH2:22][C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=3)=[CH:19][CH:18]=[CH:17][C:16]=2[OH:29])[CH:5]=[C:6]2[C:13]=1[CH2:12][N:11]1[CH2:14][CH:7]2[CH2:8][CH2:9][CH2:10]1.[ClH:30]>O1CCOCC1>[ClH:30].[NH2:1][C:2]1[N:3]=[C:4]([C:15]2[C:20]([O:21][CH2:22][C:23]3[CH:24]=[CH:25][CH:... | 1 |
[C:1](O)(=[S:3])[CH3:2].[O:5]1[C:16]2[C:8](=[CH:9][C:10](=[CH:14][CH:15]=2)[CH2:11]C=C)[O:7][CH2:6]1.[OH-].[Na+].S(=O)(=O)(O)O>C(O)C.O>[O:5]1[C:16]2[CH:15]=[CH:14][C:10]([CH2:11][CH2:2][CH2:1][SH:3])=[CH:9][C:8]=2[O:7][CH2:6]1 | 1 |
[OH:1][CH2:2][C@@H:3]1[CH2:8][C@H:7]([CH3:9])[CH2:6][N:5]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])[CH2:4]1.[C:17]1([CH3:27])[CH:22]=[CH:21][C:20]([S:23](Cl)(=[O:25])=[O:24])=[CH:19][CH:18]=1.CCN(C(C)C)C(C)C.O>C(Cl)Cl.CN(C1C=CN=CC=1)C>[CH3:9][C@H:7]1[CH2:8][C@@H:3]([CH2:2][O:1][S:23]([C:20]2[CH:21]=[CH:2... | 1 |
[CH:1]1([NH:4][C:5]2[N:10]=[C:9](O)[C:8]([C:12]#[N:13])=[C:7]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[O:20][CH2:21][C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[N:6]=2)[CH2:3][CH2:2]1.O=P(Cl)(Cl)[Cl:30].C([O-])(O)=O.[Na+]>O1CCOCC1>[Cl:30][C:9]1[C:8]([C:12]#[N:13])=[C:7]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:1... | 2 |
C1=CC=CC=2C3=CC=CC=C3C=CC12>[Cu](Br)Br.ClC1=CC=CC=C1.[O-2].[Al+3].[O-2].[O-2].[Al+3]>BrC=1C2=CC=CC=C2C=2C=CC=CC2C1 | 3 |
C(C)(C)(C)S(=O)N.O=CCCC(=O)OCC1=CC=CC=C1>ClCCl.C(C)(=O)OCC.[O-]S(=O)(=O)[O-].[Cu+2]>C(C1=CC=CC=C1)OC(CC/C=N/S(=O)C(C)(C)C)=O | 3 |
CN(CC(=O)OCC1=CC=CC=C1)[C@H]1CCCC=2C=CC=NC12.NC=1C(=C(C=CC1)N1C[C@H]2CN(C[C@H](C1)C2)C(=O)OC(C)(C)C)[N+](=O)[O-]>>CN([C@H]1CCCC=2C=CC=NC12)CC1=NC2=C(N1)C=CC=C2N2C[C@H]1CN(C[C@H](C2)C1)C(=O)OC(C)(C)C | 3 |
C(OC(=O)[NH:10][C:11]1[C:12]([C:27]([NH:29][C:30]2[CH:31]=[N:32][CH:33]=[CH:34][C:35]=2[N:36]2[CH2:41][C@H:40]([CH3:42])[C@H:39]([N:43]3[CH:47]=[CH:46][N:45]=[N:44]3)[C@H:38]([NH:48]C(OC(C)(C)C)=O)[CH2:37]2)=[O:28])=[N:13][C:14]2[C:19]([CH:20]=1)=[CH:18][CH:17]=[C:16]([C:21]1[CH2:22][CH2:23][O:24][CH2:25][CH:26]=1)[CH:... | 2 |
[C:1]([C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[CH2:9][CH:8]([NH:13][C:14]([C:16]1[CH:21]=[CH:20][C:19]([C:22]3[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=3)=[CH:18][CH:17]=1)=[O:15])[CH2:7][CH2:6]2)#[N:2].[H-].[Na+].[CH3:31]I.O>CN(C=O)C>[C:1]([C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[CH2:9][CH:8]([N:13]([CH3:31... | 1 |
C(C)OC(C(CC1=CC(=C(C=C1)OCCC=1N=C(OC1C)C1=CC=CC=C1)OC)OCC)=O>>C(C)OC(C(=O)[O-])CC1=CC(=C(C=C1)OCCC=1N=C(OC1C)C1=CC=CC=C1)OC.[Li+] | 5 |
[F:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][C:8]([CH3:12])=[N:9]2)=[C:4]([N:13]2[CH2:18][CH2:17][N:16]([CH2:19][CH2:20][C:21]3[C:30]4[O:29][CH2:28][C:27]5=[C:31]([C:34]([O:36]CC)=[O:35])[N:32]=[CH:33][N:26]5[C:25]=4[CH:24]=[CH:23][CH:22]=3)[C@H:15]([CH3:39])[CH2:14]2)[CH:3]=1.[OH-].[Na+]>CO>[F:1][C:2]1[CH:11]=[C:10]2... | 2 |
N(C)CC(=O)O.OCCS(=O)(=O)N.IC1=CC(=C(C(=O)NC2=NC(=NC(=C2)C)N2C[C@H](OCC2)C)C=C1)N1CCC2(CC2)CC1>[Cu]I.N(C)(C)C=O.O.CCO[H].C(C)(=O)OCC.[Cl-].[NH4+].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>OCCS(=O)(=O)NC1=CC(=C(C(=O)NC2=NC(=NC(=C2)C)N2C[C@H](OCC2)C)C=C1)N1CCC2(CC2)CC1 | 3 |
FC=1C=C(C(=NC1)C(=O)N)C>C1CCCO1.COC(N(C)C)OC>CN(C)\C=N\C(C1=NC=C(C=C1C)F)=O | 3 |
FC=1C(=C(C=O)C=CC1)O>[N+](=O)(O)[O-].C(C)(=O)O>FC=1C(=C(C=O)C=C(C1)[N+](=O)[O-])O | 3 |
S1C(=S)NC(=O)C1.FC(C1=C(COC2=C(C=C(C=C2)C(C)=O)OC)C=CC(=C1)C(F)(F)F)(F)F>C1(=CC=CC=C1)C.C(C)(=O)[O-].[NH4+]>FC(C1=C(COC2=C(C=C(C=C2)C(C)=C2C(NC(S2)=S)=O)OC)C=CC(=C1)C(F)(F)F)(F)F | 3 |
Br[C:2]1[CH:3]=[N:4][CH:5]=[C:6]([Br:8])[CH:7]=1.[Cl:9][C:10]1[C:15]([F:16])=[CH:14][CH:13]=[CH:12][C:11]=1B(O)O>Cl[Pd]Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2]>[Br:8][C:6]1[CH:5]=[N:4][CH:3]=[C:2]([C:11]2[CH:12]=[CH:13][CH:14]=[C:15]([F:16])[C:10]=2[Cl:9])[CH:7]=1 | 1 |
BrC1=C(C=C(C=C1)Cl)CCS(=O)(=O)NC1=C(C=CC=C1)F>>ClC=1C=CC2=C(CCS(N2C2=C(C=CC=C2)F)(=O)=O)C1 | 5 |
Cl[C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7](Cl)[CH:8]=2)[N:3]=1.[CH3:13][O:14][C:15]1[CH:22]=[CH:21][CH:20]=[CH:19][C:16]=1[CH2:17][NH2:18].[CH3:23][N:24]1[CH:28]=[C:27]([CH2:29][NH2:30])[N:26]=[CH:25]1>>[CH3:13][O:14][C:15]1[CH:22]=[CH:21][CH:20]=[CH:19][C:16]=1[CH2:17][NH:18][C:2]1[CH:11]=[CH:10][C:9]2[C:4... | 1 |
C(C1=CC=CC=C1)N(CCOCCCO)CC1=CC=CC=C1>>CC1=CC=C(C=C1)S(=O)(=O)OCCCOCCN(CC1=CC=CC=C1)CC1=CC=CC=C1 | 5 |
CC=1N=NC(=CC1)C1=NC=CC=C1>>ClCC=1N=NC(=CC1)C1=NC=CC=C1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[CH:4][C:3]=1[N+:10]([O-])=O.[CH:13]([Mg]Br)=[CH2:14]>O1CCCC1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[C:4]2[C:3]=1[NH:10][CH:14]=[CH:13]2 | 1 |
COC1=C(C(=O)OC)C=C(C=C1)I.ClC=1C=C2[C@@](C(NC2=CC1)=O)(C)C=1C=C2CCC(OC2=CC1)(C)C>[Cu]I.O.CCO[H].Cl.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.O1CCOCC1.O[Li].O.CN[C@H]1[C@@H](CCCC1)NC>ClC=1C=C2[C@@](C(N(C2=CC1)C=1C=CC(=C(C(=O)O)C1)OC)=O)(C)C=1C=C2CCC(OC2=CC1)(C)C | 3 |
C(C)OC(CN[C@@H]1CC[C@@H](CC1)OC=1C=C2C=CNC(C2=CC1Cl)=O)=O>>ClC1=C(C=C2C=CNC(C2=C1)=O)O[C@H]1CC[C@H](CC1)NCC(=O)O | 5 |
CN(S(=O)(=O)C1=CC=CC=C1)C[C@@]1([C@@H](C1)COCC1=CC=CC=C1)C1=CC=CC=C1>>OC[C@H]1[C@@](C1)(C1=CC=CC=C1)CN(S(=O)(=O)C1=CC=CC=C1)C | 5 |
C(C)OC(=O)CNC1=C(C=C(C=C1C)C(C(F)(F)F)(C(F)(F)F)O)C>[OH-].[Na+]>C(=O)(O)CNC1=C(C=C(C=C1C)C(C(F)(F)F)(C(F)(F)F)O)C | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[CH:8]=[C:9]([CH:11]=[N:12]O)[S:10][C:3]=12.CCOC(C)=O>C(OC(=O)C)(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[CH:8]=[C:9]([C:11]#[N:12])[S:10][C:3]=12 | 1 |
ClC(=O)OC1=CC=CC=C1.FC1=C(C(=O)C2CCN(CC2)C)C=CC=C1>C1(=CC=CC=C1)C.C([O-])([O-])=O.[K+].[K+].CCCCCC>O(C1=CC=CC=C1)C(=O)N1CCC(CC1)C(C1=C(C=CC=C1)F)=O | 3 |
BrCCCCCCCO.[O:10]1[CH2:15][CH2:14][CH2:13][CH2:12][CH:11]1[O:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][Br:24].O1C=CCCC1>>[O:10]1[CH2:15][CH2:14][CH2:13][CH2:12][CH:11]1[O:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][Br:24] | 1 |
C(#C)C1(CC1)C.C(C)N(C1=NC=2N(C3=CC=C(C=C13)F)C(=NN2)C)C2=CC(=CC=C2)I>[Cu]I.N(C)(C)C=O.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].CCN(CC)CC.C(C)(=O)OCC>C(C)N(C1=NC=2N(C3=CC=C(C=C13)F)C(=NN2)C)C2=CC(=CC=C2)C#CC2(CC2)C | 3 |
FC(F)(F)S(O[C:7]1[CH:12]=[CH:11][C:10]([C:13](=[O:15])[CH3:14])=[CH:9][C:8]=1[Cl:16])(=O)=O.[F:19][C:20]1[CH:25]=[CH:24][C:23](B(O)O)=[CH:22][CH:21]=1.C(=O)([O-])[O-].[Na+].[Na+].[Cl-].[Li+]>O.C1(C)C=CC=CC=1.C(O)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C... | 1 |
[CH2:1]([CH:3]1[CH:29]=[C:28]([CH3:30])[CH:27]([OH:31])[CH:26]([CH3:32])[CH2:25][CH:24]([O:33][CH3:34])[CH:23]2[O:35][C:19]([OH:39])([CH:20]([CH3:38])[CH2:21][CH:22]2[O:36][CH3:37])[C:18](=[O:40])[C:17](=[O:41])[N:16]2[CH:11]([CH2:12][CH2:13][CH2:14][CH2:15]2)[C:10](=[O:42])[O:9][CH:8]([C:43]([CH3:54])=[CH:44][CH:45]2[... | 1 |
[N+](=O)([O-])C1=C(OCC(=O)OCC)C(=CC=C1)C(F)(F)F>C1CCCO1.[HH].[Pd]>FC(C1=CC=CC=2NC(COC21)=O)(F)F | 3 |
P(Cl)(Cl)(Cl)=O.[CH3:6][C:7]([C:16]1[CH:21]=[CH:20][C:19]([N+:22]([O-:24])=[O:23])=[CH:18][CH:17]=1)([CH3:15])[C:8]([NH:10][NH:11][C:12](=[O:14])[CH3:13])=O>C(#N)C>[CH3:13][C:12]1[O:14][C:8]([C:7]([CH3:15])([C:16]2[CH:21]=[CH:20][C:19]([N+:22]([O-:24])=[O:23])=[CH:18][CH:17]=2)[CH3:6])=[N:10][N:11]=1 | 2 |
[OH-].[NH4+].P([O-])([O-])([O:5][C:6]1[CH:11]=[CH:10][C:9]([N+:12]([O-])=O)=[CH:8][CH:7]=1)=O.[N+]([C:20]1[CH:25]=[CH:24][C:23]([OH:26])=[CH:22][CH:21]=1)([O-])=O.CC1N=CC(C[OH:35])=C(CN)C=1O.P(OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N)(O)(O)=O.C(C[C@H](N)C(O)=O)CCP(O)(O)=O.P(OC(C)C(C(O)=O)N)(O)(O)=O.C1C2NC=C(OP(O)(O)=O)C=... | 2 |
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