smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][O:2]/[C:3](=[CH:9]\[CH:10]1[CH2:15][CH2:14][N:13]([S:16]([C:19]2[CH:24]=[CH:23][C:22]([O:25][C:26]([F:29])([F:28])[F:27])=[CH:21][CH:20]=2)(=[O:18])=[O:17])[CH2:12][CH2:11]1)/[C:4]([O:6]CC)=[O:5].[OH-].[Na+]>C(O)C>[CH3:1][O:2]/[C:3](=[CH:9]\[CH:10]1[CH2:15][CH2:14][N:13]([S:16]([C:19]2[CH:20]=[CH:21][C:22]([O:2... | 2 |
BrC=1C=CC2=C(C3=C(O2)C=C(C=C3)S(=O)(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C)C1>CS(=O)C.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.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].C(C)(=O)[O-].[K+]>CC([C@@H](C(=O)OC(C)(C)C)NS(=O)(=O)C=1C=CC2=C(OC3=C2C=C(C=C3)B3OC(C(O3)(C)C)(C)C)C1)C | 3 |
C(C)(C)C1=CC=CC(=C1O)[N+](=O)[O-]>O.CCO[H].S(=O)([O-])S(=O)[O-].[Na+].[Na+]>NC1=C(C(=CC=C1)C(C)C)O | 3 |
ClC=1C=C(C=CC1Cl)B(O)O.ClC1=NC=NC(=C1)Cl>C([O-])([O-])=O.[K+].[K+].O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC1=NC=NC(=C1)C1=CC(=C(C=C1)Cl)Cl | 3 |
CC1=CC=C(C=C1)[C@@H](C)N.ClC1=C(C(=O)OCC)C=C(C=C1)C=1OC(=CC1)C=O>[HH].C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.C(O)([O-])=O.[Na+]>ClC1=C(C(=O)OCC)C=C(C=C1)C=1OC(=CC1)CN[C@H](C)C1=CC=C(C=C1)C | 3 |
FC(C(=O)OCC)(F)F.BrC1=CC(=C(C=C1OC)N=CN(C)CC)C>C1CCCO1.C1CCCCC1.C(CCC)[Li].[Cl-].[NH4+]>C(C)N(C=NC1=C(C=C(C(=C1)OC)C(C(F)(F)F)=O)C)C | 3 |
C(C)(C)(C)OC(CC1(C2C=C(CC2C1)CC)C[N+](=O)[O-])=O>>C(C)(C)(C)OC(CC1(C2C=C(CC2C1)CC)CN)=O | 5 |
FC=1C=C(C(=O)Cl)C=CC1>C1=CC=CC=C1.N>FC=1C=C(C(=O)N)C=CC1 | 3 |
Cl.[CH3:2][C:3]1([CH3:27])[CH2:12][CH2:11][C:10]([CH3:14])([CH3:13])[C:9]2[CH:8]=[C:7]([C:15]3[N:16]=[C:17]([N:20]4[CH2:25][CH2:24][CH:23]([NH2:26])[CH2:22][CH2:21]4)[S:18][CH:19]=3)[CH:6]=[CH:5][C:4]1=2.C(OC([NH:35][C@@H:36]([CH2:40][CH2:41][O:42][Si](C(C)(C)C)(C)C)[C:37](O)=[O:38])=O)(C)(C)C.C(N(C(C)C)C(C)C)C.F[P-](F... | 1 |
[F:1][CH:2]([F:29])[C:3]([N:5]1[C@H:9]([CH2:10][F:11])[C@@H:8]([C:12]2[CH:17]=[CH:16][C:15](B3OC(C)(C)C(C)(C)O3)=[CH:14][CH:13]=2)[O:7][C:6]1([CH3:28])[CH3:27])=[O:4].[C:30]([O:34][C:35]([N:37]1[CH2:41][CH2:40][CH2:39][CH:38]1[C:42]1[CH:47]=[CH:46][C:45](Br)=[CH:44][N:43]=1)=[O:36])([CH3:33])([CH3:32])[CH3:31].C(=O)(O)... | 1 |
[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2[CH:11]2[CH2:16][CH2:15][CH2:14][CH2:13][O:12]2)=[C:4]([N:17]2[CH2:22][CH2:21][O:20][CH2:19][CH2:18]2)[N:3]=1.CN(C)CCN(C)C.[Li]CCCC.CN(C)[CH:38]=[O:39]>C1COCC1>[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[C:7]([CH:38]=[O:39])[N:8]2[CH:11]2[CH2:16][CH2:15][CH2:14][CH2:13][O:12]2... | 1 |
BrCC(=O)OCC.CC1=NOC(=C1C=1C=C2C(C(NC2=CC1)=O)(N1CCNCC1)C1=CC=CC=C1)C>>CC1=NOC(=C1C=1C=C2C(C(NC2=CC1)=O)(C1=CC=CC=C1)N1CCN(CC1)CC(=O)OCC)C | 5 |
BrC=1C=C2C(=NC1SCCC(=O)OC)N(C=C2)COCC[Si](C)(C)C>O.C1CCCO1.[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>BrC=1C=C2C(=NC1SCCCO)N(C=C2)COCC[Si](C)(C)C | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[C:7]([CH2:9][NH:10][CH2:11][CH2:12][CH2:13][NH:14][CH2:15][CH2:16][CH2:17][CH2:18][NH:19][CH2:20][CH2:21][CH2:22][NH2:23])[CH:6]=[CH:5][C:4]=1[OH:24].[OH:25][C:26]1([CH2:50][CH2:51][CH2:52][OH:53])[CH2:31][C:30]2[CH:32]=[CH:33][C:34]([O:36][CH:37]([CH2:39][CH2:40][CH2:41][C:42]3[CH:47]=[CH:46]... | 1 |
BrC1=CC2=C(S1)C=C(S2)Br.[Si](C)(C)(C(C)(C)C)OC(=C)OC>N(C)(C)C=O.C(C)(=O)OCC.C(C)(C)(C)P(C(C)(C)C)C(C)(C)C.C(C1=CC=CC=C1)=CC(=O)C=CC1=CC=CC=C1.C(C1=CC=CC=C1)=CC(=O)C=CC1=CC=CC=C1.[Pd].[F-].[F-].[Zn+2]>S1C2=C(C=C1CC(=O)OC)SC(=C2)CC(=O)OC | 3 |
Cl.[N:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:13][CH2:12][CH:11]([C:14](O)=O)[CH2:10][CH2:9]2)=[CH:4][CH:3]=1.NCC[O:20][C:21]1[CH:22]=[C:23]([CH:26]=[CH:27][CH:28]=1)[C:24]#[N:25].C([N:31]([CH2:34][CH3:35])[CH2:32]C)C.[OH:36]N1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC>CN(C)C=O.C(OCC)(=O)C>[C:24]([C:23]1[CH:22]=[C:21]([CH:28]=[CH:27]... | 1 |
ClC=1C=C(C=C(C1)Cl)S(=O)(=O)Cl.FC(C(=O)O)(F)F.COC(CC1=CC2=CC=C(C=C2C(=C1)C1CCNCC1)F)=O>>COC(CC1=CC2=CC=C(C=C2C(=C1)C1CCN(CC1)S(=O)(=O)C1=CC(=CC(=C1)Cl)Cl)F)=O | 5 |
[H-].[Na+].[CH3:3][O:4][C:5]([CH2:7]P(OC)(OC)=O)=[O:6].[CH2:14]([O:18][C:19]1[C:24]([CH:25]([CH3:27])[CH3:26])=[CH:23][C:22]([CH:28]([CH3:30])[CH3:29])=[CH:21][C:20]=1[C:31]([CH3:41])=[CH:32][CH:33]=[CH:34][C:35](=O)[C:36]([F:39])([F:38])[F:37])[CH2:15][CH2:16][CH3:17]>C(OCC)C>[CH3:3][O:4][C:5](=[O:6])/[CH:7]=[C:35](\[... | 2 |
CO[C:3](=[O:17])[CH:4]([NH:6][C:7](=O)[C:8]1[C:13]([F:14])=[CH:12][CH:11]=[CH:10][C:9]=1[F:15])O.[C:18]1([OH:24])[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.C1(C)C=CC=CC=1.S(Cl)(Cl)=O>FC(F)(F)C(O)=O>[F:14][C:13]1[CH:12]=[CH:11][CH:10]=[C:9]([F:15])[C:8]=1[C:7]1[O:17][CH2:3][CH:4]([C:21]2[CH:22]=[CH:23][C:18]([OH:24])=[CH:1... | 1 |
C(C)(C)(C)OC(=O)NC1CNCC1.ClC1=NC2=CC=C(C=C2C=N1)C=1C=C(C(=O)NC2CC2)C=CC1C>ClCCl.C(C)(C)N(C(C)C)CC.ClCCCl>C1(CC1)NC(=O)C=1C=CC(=C(C1)C=1C=C2C=NC(=NC2=CC1)N1CC(CC1)NC(OC(C)(C)C)=O)C | 3 |
ClC=1C=C2C(=CN(C2=C(C1)C(C)OCC1(CCN(CC1)C(=O)OC(C)(C)C)C1=CC=C(C=C1)F)COCC[Si](C)(C)C)C#N>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>ClC=1C=C2C(=CNC2=C(C1)C(C)OCC1(CCN(CC1)C(=O)OC(C)(C)C)C1=CC=C(C=C1)F)C#N | 3 |
C(C)(C)(C)O.FC(OC1=C(C=C(C=C1)C(O)C1(SCCCS1)C=1C=C(C=CC1)C)C)F>>FC(OC1=C(C=C(C=C1)C(C(=O)C=1C=C(C=CC1)C)=O)C)F | 5 |
COC([C@@H](N)CC(=O)OC)=O.BrC1=CC(=C(C(=O)O)C=C1)OCC>O.ClCCl.CCN(CC)CC.Cl.C(C)(=O)OCC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>BrC1=CC(=C(C(=O)N[C@H](C(=O)OC)CC(=O)OC)C=C1)OCC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC1=N[C@](CS(C12CCC2)(=O)=O)(C)C=2C(=NC=C(C2)Br)F>C1CCCO1.CCN(CC)CC>BrC=1C=C(C(=NC1)F)[C@@]1(CS(C2(CCC2)C(=N1)NC(OC(C)(C)C)=O)(=O)=O)C | 3 |
ClC1=C(C=CC(=N1)N)C(F)(F)F>N(C)(C)C=O.C(C)OCC.[OH-].[Na+].ClN1C(CCC1=O)=O>ClC=1C(=NC(=C(C1)C(F)(F)F)Cl)N | 3 |
FC1=C(C=CC(=C1)I)N1C(N(C2=CC=3C(=NC=NC3C(=C21)F)C)S(=O)(=O)C2CC2)=O>C1CCCO1.C[Si]([O-])(C)C.[K+]>FC1=C(C=CC(=C1)I)NC1=C(C=C2C(=NC=NC2=C1F)C)NS(=O)(=O)C1CC1 | 3 |
CN(CC#C)C.BrC1=CC(=C(CSC=2N(C(=CN2)C(C)(C)C2=CC(=C(C=C2)Cl)OC)C2=CC=C(C=C2)F)C(=C1)F)F>[Cu]I.C1CCNC1.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]>ClC1=C(C=C(C=C1)C(C)(C)C1=CN=C(N1C1=CC=C(C=C1)F)SCC1=C(C=C(C=C1F)C#CCN(C)C)F)OC | 3 |
C(C)(C)(C)OC(=O)N(C(=O)C=1C(=NN2C1C(=C(C=C2)C=2C=C(C(=O)O)C=CC2C)F)C2=CC=C(C=C2)F)C>>FC=1C=2N(C=CC1C=1C=C(C(=O)O)C=CC1C)N=C(C2C(NC)=O)C2=CC=C(C=C2)F | 5 |
NC([C@H](C[C@H]1C(NCCC1)=O)NC([C@H](CC1CC1)NC(=O)C=1NC2=CC=CC(=C2C1)C(F)(F)F)=O)=O>ClCCl.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>C(#N)[C@H](C[C@H]1C(NCCC1)=O)NC([C@H](CC1CC1)NC(=O)C=1NC2=CC=CC(=C2C1)C(F)(F)F)=O | 3 |
BrC1=CC=C(S1)S(=O)(=O)Cl.CC1CN(CCN1)C(=O)C1=CC=CC=C1>>BrC1=CC=C(S1)S(=O)(=O)N1C(CN(CC1)C(=O)C1=CC=CC=C1)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:9]1[NH:14][C:13]2[C:15]([O:22]C)=[CH:16][C:17]([N+:19]([O-:21])=[O:20])=[CH:18][C:12]=2[S:11](=[O:25])(=[O:24])[N:10]=1.[Li+].[Cl-]>CS(C)=O>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:9]1[NH:14][C:13]2=[C:15]([OH:22])[CH:16]=[C:17]([N+:19]([O-:21])=[O:20])... | 2 |
[C:1]([C:5]1[CH:6]=[C:7]([OH:11])[CH:8]=[CH:9][CH:10]=1)([CH3:4])([CH3:3])[CH3:2].C(=O)([O-])[O-].[Na+].[Na+].[H][H]>[Pd]>[C:1]([CH:5]1[CH2:10][CH2:9][CH2:8][C:7](=[O:11])[CH2:6]1)([CH3:4])([CH3:2])[CH3:3] | 1 |
[C:1]([O:5][C@@H:6]([C:11]1[C:40]([CH3:41])=[CH:39][C:38]2=[N:42][C:35]3=[CH:36][N:37]2[C:12]=1[N:13]1[CH2:47][CH2:46][C:16]([CH3:48])([O:17][CH2:18][CH2:19][CH2:20][CH2:21][C@H:22]([CH3:45])[O:23][C:24]2[CH:25]=[CH:26][C:27]([CH3:44])=[CH:28][C:29]=2[C:30]2[CH:43]=[C:34]3[CH:33]=[CH:32][CH:31]=2)[CH2:15][CH2:14]1)[C:7... | 1 |
[NH2:1][C:2]1[CH:11]=[C:10]([O:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:9]([O:20][CH3:21])=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].CO[CH:24](OC)[N:25]([CH3:27])[CH3:26]>>[CH2:13]([O:12][C:10]1[C:9]([O:20][CH3:21])=[CH:8][C:3]([C:4]([O:6][CH3:7])=[O:5])=[C:2]([N:1]=[CH:24][N:25]([CH3:27])[CH3:26])[CH:... | 1 |
COC=1C=C(C=C(C1)OC)NC(C)=O>CC#N.C(O)([O-])=O.[Na+].S(=O)(=O)(Cl)Cl>ClC1=C(C(=C(C=C1OC)OC)Cl)NC(C)=O | 3 |
[Br-].C[Mg+].C(C)(=O)C1=CC=C(C=N1)C(C#N)CC1CC1>C1CCCO1>C1(CC1)CC(C#N)C=1C=NC(=CC1)C(C)(C)O | 3 |
C1(CCCCC1)CN1C(=C(C=C1C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)S(=O)(=O)NCCC(=O)OC)C>>C1(CCCCC1)CN1C(=C(C=C1C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)S(=O)(=O)NCCC(=O)O)C | 5 |
CN.CSC=1C2=C(N=CN1)SC(=C2)C=O>ClCCl.[Mg+2].[O-]S([O-])(=O)=O>CSC=1C2=C(N=CN1)SC(=C2)C=NC | 3 |
Cl[C:2]1[C:3]2[C:10]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][N:12]=3)=[CH:9][S:8][C:4]=2[N:5]=[CH:6][N:7]=1.[CH:17]1([NH2:24])[CH2:22][CH2:21][CH:20]([NH2:23])[CH2:19][CH2:18]1>CN(C)C=O>[N:12]1[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=1[C:10]1[C:3]2[C:2]([NH:23][CH:20]3[CH2:21][CH2:22][CH:17]([NH2:24])[CH2:18][CH2:19]3)=[N:7]... | 1 |
COC1=CC=C(C=2N3C(=NC21)N(CCC3)C=3C(=NC(=NC3C)OC)C)CO>>COC=1C=CC(=C2N3C(=NC21)N(CCC3)C=3C(=NC(=NC3C)OC)C)C=O | 5 |
BrC1=CC=C(C(C)N)C=C1.ClC1=CC=C(C=C1)C1=C(C(=NN1C1=C(C=CC=C1)Cl)C(=O)O)CC#N>ClCCl.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>BrC1=CC=C(C=C1)C(C)NC(=O)C1=NN(C(=C1CC#N)C1=CC=C(C=C1)Cl)C1=C(C=CC=C1)Cl | 3 |
[OH:1][CH2:2][CH2:3][CH2:4][C:5]1[CH:6]=[C:7]([CH:16]=[CH:17][C:18]=1[O:19][C:20](=[O:25])[C:21]([CH3:24])([CH3:23])[CH3:22])[C:8]([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)=[O:9].CC(C)=[O:28].OS(O)(=O)=O.O=[Cr](=O)=O.C(O)(C)C>CC(C)=O>[C:2]([CH2:3][CH2:4][C:5]1[CH:6]=[C:7]([CH:16]=[CH:17][C:18]=1[O:19][C:20](=[O:2... | 1 |
N1C(CCC1)=O.ClCC=1N=C(C2=C(N1)SC=C2C2=CC=CC=C2)N2CCC(CC2)CO>>OCC1CCN(CC1)C=1C2=C(N=C(N1)CN1C(CCC1)=O)SC=C2C2=CC=CC=C2 | 5 |
O=C1N(C=CC=C1)C1=CC=C(C=C1)N1CCN(CC1)CCCC(=O)C1=CNC2=CC=C(C=C12)C#N>>OC(CCCN1CCN(CC1)C1=CC=C(C=C1)N1C(C=CC=C1)=O)C1=CNC2=CC=C(C=C12)C#N | 5 |
[CH3:1][N:2]1[C:6]([NH2:7])=[CH:5][C:4]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][N:9]=2)=[N:3]1.COC(C1C=CN=CN=1)=O.[H-].[Na+].CNN.[Br:29][C:30]1[CH:37]=[CH:36][C:33]([CH:34]=O)=[C:32]([CH3:38])[CH:31]=1.CC1C=CC(S(O)(=O)=O)=CC=1>C(#N)C>[Br:29][C:30]1[CH:37]=[CH:36][C:33]([CH:34]=[C:5]2[C:6](=[NH:7])[N:2]([CH3:1])[N:3]=[C:4]2... | 1 |
C(C)OC1=CC=C(N)C=C1.ClC1=C(C(=C(C=2N1N=CC2)C#N)O)C>>C(C)OC1=CC=C(C=C1)NC1=C(C(=C(C=2N1N=CC2)C#N)O)C | 5 |
Br[C:2]1[C:3]([N:22]2[CH2:26][CH2:25][C@@H:24]([OH:27])[CH2:23]2)=[N:4][CH:5]=[C:6]([CH:21]=1)[C:7]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([O:16][C:17]([Cl:20])([F:19])[F:18])=[CH:12][CH:11]=1)=[O:8].[CH3:28][C:29]1[CH:34]=[CH:33][N:32]=[CH:31][C:30]=1B1OC(C)(C)C(C)(C)O1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>C1C=CC([P]([Pd]([... | 1 |
C(OC(=O)NC1N=C(OC)C2C3C=C(F)C=CC=3C(=O)C(=NO)C=2N=1)(C)(C)C.CC(C=O)(C)C.C([O-])(=O)C.[NH4+].[NH2:40][C:41]1[N:50]=[C:49]([O:51][CH3:52])[C:48]2[C:47]3[CH:53]=[C:54]([F:57])[CH:55]=[CH:56][C:46]=3[C:45]3[N:58]=[C:59]([C:62]([CH3:65])([CH3:64])[CH3:63])[N:60](O)[C:44]=3[C:43]=2[N:42]=1>C(O)(=O)C.[Zn]>[C:62]([C:59]1[NH:60... | 2 |
[N:1]1([CH2:8][CH2:9][CH2:10][N:11]2C(=O)C3C(=CC=CC=3)C2=O)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.NN.C(O)(C(F)(F)F)=O>C(O)C>[N:1]1([CH2:8][CH2:9][CH2:10][NH2:11])[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1 | 1 |
[Cl:1][C:2]1[C:3](=[O:33])[N:4]([CH2:18][CH2:19][C:20]2[CH:32]=[CH:31][C:23]([C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])=[CH:22][CH:21]=2)[C:5]([CH2:9][O:10][C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([OH:17])[CH:12]=2)=[C:6]([Cl:8])[CH:7]=1.[O:34]1[CH2:39][CH2:38][CH2:37][CH2:36][CH:35]1[O:40][CH2:41][CH2:42]O.C... | 2 |
[CH2:1]([CH:3]([O:6][C:7]1[CH:16]=[CH:15][C:14]([N+:17]([O-])=O)=[CH:13][C:8]=1[C:9]([O:11][CH3:12])=[O:10])[CH2:4][CH3:5])[CH3:2]>C(O)C.[Pd]>[NH2:17][C:14]1[CH:15]=[CH:16][C:7]([O:6][CH:3]([CH2:4][CH3:5])[CH2:1][CH3:2])=[C:8]([CH:13]=1)[C:9]([O:11][CH3:12])=[O:10] | 2 |
[C:1]([CH:4]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:5]#[N:6])(=[O:3])[CH3:2].[C:13](OC)(OC)(OC)C>>[CH3:13][O:3][C:1]([CH3:2])=[C:4]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:5]#[N:6] | 2 |
[NH2:1][C:2]1[CH:3]=[C:4]([OH:12])[C:5](=[CH:10][CH:11]=1)[C:6]([O:8][CH3:9])=[O:7].[CH:13]([C:16]1[CH:17]=[CH:18][C:19]2[S:23][C:22]([S:24](Cl)(=[O:26])=[O:25])=[C:21]([CH3:28])[C:20]=2[CH:29]=1)([CH3:15])[CH3:14]>>[OH:12][C:4]1[CH:3]=[C:2]([NH:1][S:24]([C:22]2[S:23][C:19]3[CH:18]=[CH:17][C:16]([CH:13]([CH3:15])[CH3:1... | 2 |
FC=1C(=CC(=NC1)OC)C(C(=O)OCC1=CC=CC=C1)(C(=O)OCC1=CC=CC=C1)C>>C(CC(=O)OC)(=O)OC1=CC(=NC=C1F)OC.[Na].[Na] | 5 |
[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]1[CH:14]=[CH:13][C:12]([CH2:15][C:16]2[C:17]([CH2:26][CH2:27][CH3:28])=[N:18][C:19]3[N:20]([N:23]=[CH:24][CH:25]=3)[C:21]=2O)=[CH:11][CH:10]=1)#[N:2].O=P(Cl)(Cl)[Cl:31]>ClCCl>[Cl:31][C:21]1[N:20]2[N:23]=[CH:24][CH:25]=[C:19]2[N:18]=[C:17]([CH2:26][CH2:27][CH3:28])[C:16]... | 1 |
N1(CCOCC1)CCC1=CC=C(C=C1)N.CC(C(=O)OC)(CCC(N(C(CC)CC)CC1=CC(=CC=C1)C=1OC(C2=C(N1)SC1=C2CCCC1)=O)=O)C>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>CC(C(=O)OC)(CCC(=O)N(C(CC)CC)CC1=CC(=CC=C1)C(NC=1SC2=C(C1C(NC1=CC=C(C=C1)CCN1CCOCC1)=O)CCCC2)=O)C | 3 |
[CH2:1]([O:3][C:4](=[O:25])[CH2:5][CH2:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH2:14][CH2:15][C@H:16]([O:18]S(C)(=O)=O)[CH3:17])=[CH:9][C:8]=1[CH2:23][CH3:24])[CH3:2].[CH2:26]([C:28]1[CH:33]=[CH:32][C:31](O)=[C:30]([O:35][C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][C:37]=2[CH3:42])[CH:29]=1)[CH3:27]>>[CH2:1]([O:3][C:4](=[O:25])... | 2 |
C[O:2][C:3](=O)[CH2:4][C:5](=O)[CH3:6].Br[CH2:10][C:11]([C:13]1[CH:18]=[C:17]([F:19])[CH:16]=[CH:15][C:14]=1[O:20][CH3:21])=O.[CH:22]1([CH2:25][NH2:26])[CH2:24][CH2:23]1.[CH:27]1([NH2:33])[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]1>>[CH:27]1([NH:33][C:3]([C:4]2[CH:10]=[C:11]([C:13]3[CH:18]=[C:17]([F:19])[CH:16]=[CH:15][C... | 1 |
C(CCCCC)N.ClC1=C(C=CC(=C1)C)C>>C(CCCCC)NC1=C(C=CC(=C1)C)C | 5 |
[CH2:1]1[CH2:14][O:13][C:8]23[O:9][CH2:10][CH2:11][O:12][C:3]2([C@:4]2([CH2:27][CH2:26][C@H:25]4[C@@H:15]([C:16](=[O:28])[CH:17]=[C:18]5[C@:23]4([CH3:24])[CH2:22][CH2:21][CH2:20][CH2:19]5)[C@@H:6]2[CH2:7]3)[CH3:5])[O:2]1.C(O[C@H]1CC[C@@]2(C)C(CC(=O)[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CCC2=O)C1)(=O)C>CCOC(C)=O>[CH2:11]1[CH2:... | 1 |
[F:1][C:2]([F:31])([F:30])[C:3]1[CH:4]=[C:5]([NH:13][C:14](SC)=[C:15]([S:18]([C:21]2[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][CH:22]=2)(=[O:20])=[O:19])[C:16]#[N:17])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.[CH3:32][C@H:33]([NH2:38])[C:34]([CH3:37])([CH3:36])[CH3:35]>>[F:10][C:9]([F:12])([F:11])[C:7]1[CH:6]=[C:5]... | 1 |
BrC1=CC=C(N(C)C)C=C1>C1CCCO1.S(O)(O)(=O)=O.[Mg].COB(OC)OC>CN(C1=CC=C(C=C1)OB(O)O)C | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]#[CH:9])[CH:5]=[CH:6][CH:7]=1.[CH2:10]([O:12][C:13]([N:15]1[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]1)=[O:14])[CH3:11].[CH:21](=O)[CH2:22][CH2:23][CH2:24][CH3:25]>[Au](Br)(Br)Br>[CH2:10]([O:12][C:13]([N:15]1[CH2:16][CH2:17][N:18]([CH:21]([C:9]#[C:8][C:4]2[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[CH:... | 2 |
FC(C=1C=C(C=C(C1)C(F)(F)F)C=1C=C(C=CC1)CN(C(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C)(F)F>Cl.C(C)(=O)OCC>FC(C=1C=C(C=C(C1)C(F)(F)F)C=1C=C(C=CC1)CN(C(=O)[C@H]1NCCC1)C)(F)F | 3 |
Cl[C:2]1[C:14]2[C:13]3[CH2:12][CH:11]([C:15]([NH:17][CH:18]([CH3:20])[CH3:19])=[O:16])[CH2:10][CH2:9][C:8]=3[NH:7][C:6]=2[N:5]=[CH:4][N:3]=1.[NH:21]1[C:25]2=[N:26][CH:27]=[C:28]([NH2:30])[CH:29]=[C:24]2[CH:23]=[N:22]1>>[CH3:19][CH:18]([NH:17][C:15]([CH:11]1[CH2:10][CH2:9][C:8]2[NH:7][C:6]3[N:5]=[CH:4][N:3]=[C:2]([NH:30... | 2 |
Br[C:2]1[CH:14]=[CH:13][CH:12]=[CH:11][C:3]=1[O:4][C@H:5]1[CH2:10][CH2:9][CH2:8][NH:7][CH2:6]1.[F:15][C:16]1[CH:21]=[C:20](B2OC(C)(C)C(C)(C)O2)[CH:19]=[CH:18][C:17]=1[C:31]1[CH:32]=[N:33][C:34]([NH2:37])=[N:35][CH:36]=1>>[F:15][C:16]1[CH:21]=[C:20]([C:2]2[CH:14]=[CH:13][CH:12]=[CH:11][C:3]=2[O:4][C@H:5]2[CH2:10][CH2:9]... | 1 |
C(C)(C)N1N=CN=C1C=1N=C2N(CCOC3=C2C=CC(=C3)NC(OC(C)(C)C)=O)C1>ClCCl.C(=O)(C(F)(F)F)O>C(C)(C)N1N=CN=C1C=1N=C2N(CCOC3=C2C=CC(=C3)N)C1 | 3 |
[CH3:1][O:2][C:3]1[C:8]([C:9]2[CH:14]=[CH:13][C:12]([O:15][C:16]3[CH:21]=[CH:20][N:19]=[C:18]([C:22]4[CH:23]=[N:24][N:25]([CH3:27])[CH:26]=4)[CH:17]=3)=[C:11]([CH3:28])[N:10]=2)=[CH:7][N:6]=[C:5](SC)[N:4]=1.C1C=C(Cl)C=C(C(OO)=O)C=1.Cl.[CH3:43][NH:44][CH3:45]>C(Cl)Cl>[CH3:1][O:2][C:3]1[C:8]([C:9]2[CH:14]=[CH:13][C:12]([... | 1 |
[C-]#N.[Na+].C(C1=CC=CC=C1)OCCN(C1=NC(=NC(=C1[N+](=O)[O-])N(C)C1CCCC1)SC)CCO[Si](C)(C)C(C)(C)C>>C(C1=CC=CC=C1)OCCN(C1=NC(=NC(=C1[N+](=O)[O-])N(C)C1CCCC1)C#N)CCO[Si](C)(C)C(C)(C)C | 5 |
C(C)(C)(C)[Si](C)(C)Cl.COC(CC[C@@H](C)[C@H]1CC=C2C=3CC[C@H]4C([C@H](CC[C@]4(C)C3CC[C@]12C)O)(C)C)=O>>COC(CC[C@@H](C)[C@H]1CC=C2C=3CC[C@H]4C([C@H](CC[C@]4(C)C3CC[C@]12C)O[Si](C)(C)C(C)(C)C)(C)C)=O | 5 |
COC1=C(C2=C(C(=C(O2)C)C2=CC=CC=C2)C=C1)C>>CC=1OC2=C(C1C1=CC=CC=C1)C=CC(=C2C)O | 5 |
C1[C@@H](C)O1.C(=C)(C)[Mg]Br>[Cu]I.C1CCCO1.[Cl-].[NH4+]>CC(C[C@@H](C)O)=C | 3 |
[CH3:1][CH:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.Cl[CH2:9]/[C:10](/[CH3:19])=[CH:11]/[C:12]1[CH:17]=[CH:16][C:15]([I:18])=[CH:14][CH:13]=1.O>CN(C=O)C>[I:18][C:15]1[CH:16]=[CH:17][C:12](/[CH:11]=[C:10](\[CH3:19])/[CH2:9][N:5]2[CH2:6][CH2:7][CH:2]([CH3:1])[CH2:3][CH2:4]2)=[CH:13][CH:14]=1 | 2 |
[Cl:1][C:2]1[C:3]([CH3:16])=[CH:4][C:5]([F:15])=[C:6]([CH:14]=1)[C:7]([NH:9][S:10]([CH3:13])(=[O:12])=[O:11])=[O:8].[Br:17]N1C(=O)CCC1=O.C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1.C(N(C(C)C)CC)(C)C.P([O-])(OCC)OCC>ClCCCl.CCOC(C)=O.C(OCC)C>[Br:17][CH2:16][C:3]1[C:2]([Cl:1])=[CH:14][C:6]([C:7]([NH:9][S:10]([CH3:13])(=[O:12])=[... | 1 |
BrCCCCCCO.N(=[N+]=[N-])CCCCCCO>N(C)(C)C=O.O.C(C)(=O)OCC.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])CCCCCCOS(=O)(=O)C1=CC=C(C=C1)C | 3 |
C(C1=CC=CC=C1)OC(=O)C1=CC(=C2C=CC=CN12)NC(=O)N1[C@@H](CCC1)C(NC1=CC(=CC=C1)OC(F)(F)F)=O>>FC(OC=1C=C(C=CC1)NC(=O)[C@H]1N(CCC1)C(=O)NC=1C=C(N2C=CC=CC12)C(=O)O)(F)F | 5 |
[CH2:1](Cl)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Mg].[C:10]([C:12]1[CH:22]=[CH:21][C:15]([NH:16][S:17]([CH3:20])(=[O:19])=[O:18])=[C:14]([S:23][C:24]2[CH:29]=[CH:28][C:27]([F:30])=[CH:26][C:25]=2[F:31])[CH:13]=1)#N.[Cl-].[NH4+].[O:34]1CCCC1>O.C(OCC)(=O)C>[F:31][C:25]1[CH:26]=[C:27]([F:30])[CH:28]=[CH:29][C:24]=1[S:... | 1 |
CI.BrC=1C=C(C=CC1)N[C@@H]1CN(C[C@H]1O)C(=O)C1=C(C=CC(=C1)C)C>N(C)(C)C=O.O.[H-].[Na+]>BrC=1C=C(C=CC1)N[C@@H]1CN(C[C@H]1OC)C(=O)C1=C(C=CC(=C1)C)C | 3 |
CC1=CC=CC=2C=COC21.CC1=NC=C(N=C1S)C>C(C)(=O)OC(C)=O>CC1=NC=C(N=C1SC(C)=O)C | 3 |
Cl.[NH2:2][CH2:3][CH2:4][CH2:5][O:6][C:7]1[CH:27]=[CH:26][C:10]([C:11]([NH:13][C:14]2[CH:19]=[CH:18][C:17]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)=[CH:16][CH:15]=2)=[O:12])=[CH:9][C:8]=1[NH:28][C:29]([C:31]1([N:34]2[CH2:39][CH2:38][O:37][CH2:36][CH2:35]2)[CH2:33][CH2:32]1)=[O:30].N1C=CC=CC=1.C(N(CC)C(C)C)(C)C.[... | 2 |
C(C)C1(CCOCC1)CNC1=NC(=CC=C1F)OC>>C(C)C1(CCOCC1)CNC1=C(C=CC(=N1)O)F | 5 |
C(OC([N:8]1[CH:16]([CH3:17])[C:15]2[C:14]([O:18][C:19]3[CH:20]=[C:21]4[C:25](=[CH:26][CH:27]=3)[N:24]([C:28](=[O:40])[NH:29][C:30]3[CH:35]=[CH:34][CH:33]=[C:32]([C:36]([F:39])([F:38])[F:37])[CH:31]=3)[CH:23]=[CH:22]4)=[N:13][CH:12]=[N:11][C:10]=2[CH2:9]1)=O)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[F:39][C:36]([F:37])([F:38])[... | 1 |
[N+](=O)([O-])C=1C=C(CCN=[N+]=[N-])C=CC1>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl>[N+](=O)([O-])C=1C=C(CCN)C=CC1 | 3 |
CN[C@@H]1CC[C@H](CC1)C1=CC2=C(NC(O2)=O)C=C1.ClC1=C(C=CC(=C1)Cl)CCC=O>Cl>ClC1=C(C=CC(=C1)Cl)CCCN([C@@H]1CC[C@H](CC1)C1=CC2=C(NC(O2)=O)C=C1)C | 3 |
C(C1=CC=CC=C1)OC1=CC=2N(C=C1C(=O)OC)C=C(N2)C(C)(C)C>CO[H].[Pd].C(=O)[O-].[NH4+]>C(C)(C)(C)C=1N=C2N(C=C(C(=C2)O)C(=O)OC)C1 | 3 |
O1C(=CC=2C1=CN=CC2)C(=O)O.Cl.ClC=1C=C(C=C(C1)F)S(=O)(=O)C1=CC=C(C=C1)CN>>ClC=1C=C(C=C(C1)F)S(=O)(=O)C1=CC=C(CNC(=O)C2=CC=3C(=CN=CC3)O2)C=C1 | 5 |
[NH2:1][CH:2]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][CH2:14][O:15][CH3:16])=[CH:8][CH:7]=1)[C:3]([NH2:5])=[O:4].[C:17]1(=O)[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1>CO>[CH3:16][O:15][CH2:14][CH2:13][O:12][C:9]1[CH:10]=[CH:11][C:6]([CH:2]2[NH:1][C:17]3([CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]3)[NH:5][C:3]2=[O:4])=[CH... | 2 |
[N+](=O)(O)[O-].CC1=NN(C(=C1)C)C(=N)N.Cl.Cl.C1(CCC1)N1CCNCC1>>C1(CCC1)N1CCN(CC1)C(=N)N | 5 |
[C:1]([O:5][C:6](=[O:16])[NH:7][CH:8]1[CH2:13][CH2:12][CH:11]([CH:14]=O)[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[CH2:17]([NH2:24])[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.C(O)(=O)C.S([O-])([O-])(=O)=O.[Mg+2]>C(Cl)Cl>[C:1]([O:5][C:6](=[O:16])[NH:7][C@H:8]1[CH2:13][CH2:12][C@H:11]([CH:14]=[N:24][CH2:17][C:18]2[C... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.Cl.C1=C2[C@H]3[C@H](C(N4C2=C(C=C1)CCC4)=O)CNC3>>O=C1N2C3=C(C=CC=C3[C@H]3[C@H]1CN(C3)C(=O)OC(C)(C)C)CCC2 | 5 |
CC1=NN(C2=CC=C(C=C12)C(=O)OC)C1=CC=CC=C1>>CC1=NN(C2=CC=C(C=C12)C(=O)O)C1=CC=CC=C1 | 5 |
[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9](/[CH:12]=[CH:13]/[C:14](O)=[O:15])=[C:8]([O:17][CH2:18][C:19]2[N:20]=[C:21]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)[O:22][C:23]=2[CH3:24])[CH:7]=1.CC1C=CC=C([N+]([O-])=O)C=1C(OC(=O)C1C([N+]([O-])=O)=CC=CC=1C)=O.[CH2:56]([S:61]([NH2:64])(=[O:63])=[O:62])[... | 2 |
C[Si](C)(C)C#C.ClC=1C=CC2=C(COC=3C=C4C(=CC23)CCCC4=O)C1>CC#N.[Pd](Cl)Cl.C(C)#N.C(C)#N.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C[Si](C)(C)C#CC=1C=CC2=C(COC=3C=C4C(=CC23)CCCC4=O)C1 | 3 |
[CH3:1][O:2][CH2:3][C:4]1[CH:9]=[C:8]([C:10]([OH:12])=O)[CH:7]=[CH:6][C:5]=1[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=1[CH3:19].O[N:21]=[C:22]([C:24]1[CH:29]=[CH:28][CH:27]=[C:26]([CH2:30][CH2:31][OH:32])[CH:25]=1)[NH2:23]>>[CH3:1][O:2][CH2:3][C:4]1[CH:9]=[C:8]([C:10]2[O:12][N:23]=[C:22]([C:24]3[CH:25]=[C:26]([CH2:30... | 1 |
[F:1][C:2]1[CH:23]=[CH:22][C:5]([O:6][C:7]2[CH:12]=[CH:11][C:10]([C:13]3[O:14][CH2:15][CH:16]([C:18](OC)=[O:19])[N:17]=3)=[CH:9][CH:8]=2)=[CH:4][CH:3]=1.COC(=O)[C@H](CO)[NH:28]C(=O)C1C=CC(OC2C=CC(F)=CC=2)=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(N(C(C)C)CC)(C)C.C(Cl)(Cl)(Cl)Cl>C(#N)C>[F:1][C:2]1[CH:23]=[CH:22][C:5... | 1 |
[F:1][C:2]1[C:7]([F:8])=[CH:6][C:5]([N:9]2[CH2:14][CH2:13][N:12]([CH2:15][CH2:16][C:17]([F:20])([F:19])[F:18])[CH2:11][CH2:10]2)=[C:4]([N+:21]([O-])=O)[CH:3]=1.Cl[Sn]Cl>CCO>[F:8][C:7]1[C:2]([F:1])=[CH:3][C:4]([NH2:21])=[C:5]([N:9]2[CH2:10][CH2:11][N:12]([CH2:15][CH2:16][C:17]([F:19])([F:20])[F:18])[CH2:13][CH2:14]2)[CH... | 2 |
ClC1=NC=C(C=N1)C(=O)O.FC1(CCC(OC1)C1=NC=CC(=C1N)C1=NC=CC=C1F)F>C1CCCO1.[H-].[Na+].C(C)(C)N(C(C)C)CC.[I-].ClC1=[N+](C=CC=C1)C>FC1(CCC(OC1)C1=NC=CC(=C1NC(=O)C=1C=NC(=NC1)OCC)C1=NC=CC=C1F)F | 3 |
[C:1]1([C:5]2[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][N:6]=2)[CH2:4][CH2:3][CH:2]=1>[Pd].CO>[CH:1]1([C:5]2[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][N:6]=2)[CH2:2][CH2:3][CH2:4]1 | 2 |
C(C(=O)OCC)(=O)OCC.C(C(=O)O)(=O)O.C(CCC)NN.C1(=CC=CC=C1)S(=O)(=O)CCCC(C)=O>C(C)(=O)O.CC(C)(C)[O-].[Na+].C(C)(=O)[O-].[K+]>C1(=CC=CC=C1)S(=O)(=O)CCCC1=CC(=NN1CCCC)C(=O)OCC | 3 |
COC1=CC=C(C=N1)C=O>ClCCl>O=C1C=CC(=CN1)C=O | 3 |
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