smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH:1]1([CH2:4][N:5]2[C:14](=[O:15])[C:13]3[NH:12][CH:11]=[N:10][C:9]=3[N:8]([CH2:16][CH:17]3[CH2:19][CH2:18]3)[C:6]2=[O:7])[CH2:3][CH2:2]1.[N+:20]([O-])([OH:22])=[O:21]>C(O)(=O)C>[CH:1]1([CH2:4][N:5]2[C:14](=[O:15])[C:13]3[NH:12][C:11]([N+:20]([O-:22])=[O:21])=[N:10][C:9]=3[N:8]([CH2:16][CH:17]3[CH2:19][CH2:18]3)[C:6]... | 1 |
[C:1]([C:9]1[CH:17]=[CH:16][C:15]([N+:18]([O-:20])=[O:19])=[CH:14][C:10]=1[C:11]([OH:13])=[O:12])(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(Cl)([Cl:23])=O>>[Cl:23][CH:17]1[C:9]2[C:10](=[CH:14][C:15]([N+:18]([O-:20])=[O:19])=[CH:16][C:1]=2[C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[C:11](=[O:12])[O:13]1 | 1 |
COC1=CC=C(CN2C(C=C(C=C2C)OCC2=C(CN3C(C4=CC=CC=C4C3=O)=O)C=CC=C2)=O)C=C1>>NCC1=C(COC2=CC(N(C(=C2)C)CC2=CC=C(C=C2)OC)=O)C=CC=C1 | 5 |
[Br:1][C:2]1[N:7]=[C:6]([CH2:8][OH:9])[CH:5]=[CH:4][C:3]=1[O:10][CH2:11][CH2:12][O:13][Si:14]([C:17]([CH3:20])([CH3:19])[CH3:18])([CH3:16])[CH3:15].I(C1C=CC=CC=1C(O)=O)(=O)=O>CS(C)=O>[Br:1][C:2]1[N:7]=[C:6]([CH:8]=[O:9])[CH:5]=[CH:4][C:3]=1[O:10][CH2:11][CH2:12][O:13][Si:14]([C:17]([CH3:20])([CH3:19])[CH3:18])([CH3:15]... | 2 |
[CH2:1]([O:3][CH:4]([O:8][CH2:9][CH3:10])[C@@H:5]([NH2:7])[CH3:6])[CH3:2].[S:11]1[CH:15]=[C:14]([CH:16]=O)[C:13]2[CH:18]=[CH:19][CH:20]=[CH:21][C:12]1=2>>[S:11]1[CH:15]=[C:14]([CH2:16][NH:7][C@@H:5]([CH3:6])[CH:4]([O:8][CH2:9][CH3:10])[O:3][CH2:1][CH3:2])[C:13]2[CH:18]=[CH:19][CH:20]=[CH:21][C:12]1=2 | 1 |
[CH2:1]([Si:3]([CH2:9]C)([CH2:7]C)[CH2:4][CH2:5][SH:6])C.CCN(C(C)C)C(C)C.[C:20]([O:24][C:25]([N:27]1[CH2:31][CH2:30][CH:29]([C:32]2[CH:37]=[CH:36][C:35](Br)=[CH:34][C:33]=2[O:39][CH3:40])[CH2:28]1)=[O:26])([CH3:23])([CH3:22])[CH3:21].OS([O-])(=O)=O.[K+].[O-]S([O-])(=O)=O.[Na+].[Na+]>O1CCOCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=C... | 1 |
FC=1C=C(C=CC1N1CCN(CC1)C(=O)C1=C(C=CC(=C1)S(=O)(=O)C)C1=CC=C(C=C1)F)C(C)=O>>FC=1C=C(C=CC1N1CCN(CC1)C(=O)C1=C(C=CC(=C1)S(=O)(=O)C)C1=CC=C(C=C1)F)C(C)O | 5 |
ClS(=O)(=O)C1=CC(=C(C(=O)OC)C=C1)OCC>ClCCl.CNC>CN(S(=O)(=O)C1=CC(=C(C(=O)OC)C=C1)OCC)C | 3 |
[Cl:1][C:2]1[N:11]2[C:5]([C:6](=[C:16]3[CH2:21][CH2:20][N:19](C(OCC)=O)[CH2:18][CH2:17]3)[C:7]3[CH:15]=[CH:14][CH:13]=[CH:12][C:8]=3[CH2:9][CH2:10]2)=[N:4][CH:3]=1.[OH-].[K+]>C(O)(C)C>[Cl:1][C:2]1[N:11]2[C:5]([C:6](=[C:16]3[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]3)[C:7]3[CH:15]=[CH:14][CH:13]=[CH:12][C:8]=3[CH2:9][CH2:1... | 1 |
ClC1=CC=C(C=C1)C(C(=O)N([C@H](CN1CCCC1)C1=CC(=CC=C1)[N+](=O)[O-])C)C1=CC=C(C=C1)Cl>>NC=1C=C(C=CC1)[C@@H](CN1CCCC1)N(C(C(C1=CC=C(C=C1)Cl)C1=CC=C(C=C1)Cl)=O)C | 5 |
C(C)(C)(C)[Si](OC1=CC=C(C=C1)C1=NOC(=C1C1=CC=CC=C1)C1(CC1)COS(=O)(=O)C)(C)C>C1CCCO1.C(O)CN>OCCNCC1(CC1)C1=C(C(=NO1)C1=CC=C(C=C1)O)C1=CC=CC=C1 | 3 |
[C:1]1([CH:7]([CH3:10])[C:8]#[N:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C[Si]([N-][Si](C)(C)C)(C)C.[Na+].[CH2:21](Br)[CH:22]=[CH2:23]>CS(C)=O.C1COCC1.[Cl-].[NH4+]>[CH3:10][C:7]([C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)([CH2:23][CH:22]=[CH2:21])[C:8]#[N:9] | 1 |
[CH3:1][N:2]([CH2:4][CH2:5]/[CH:6]=[C:7]1/[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:13]=2[CH2:14][O:15][C:16]2[CH:21]=[CH:20][C:19]([CH2:22][C:23]([OH:25])=[O:24])=[CH:18][C:17]/1=2)[CH3:3].Cl.C(OCC)(=O)C.C(OC(C)C)(=O)CCCCCCCCCCCCC.C([O-])(=O)C=C>C1(C)C=CC=CC=1.C(OCC)(=O)C.C1(C)C=CC=CC=1>[CH3:1][N:2]([CH2:4][CH2:5]/[CH:6]=... | 1 |
C1(CCCCC1)C=CC(=O)NC1=C(C=C(C=C1)C1=C(C=CC=C1F)C(F)(F)F)[N+](=O)[O-]>[Fe].CCO[H].C(C)(=O)O>C1(CCCCC1)C=CC1=NC2=C(N1)C=CC(=C2)C2=C(C=CC=C2C(F)(F)F)F | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[C:4]([Cl:9])[C:3]=1[N:10]1[C:14]2=[N:15][C:16]([CH2:20][C:21]3[CH:26]=[CH:25][C:24]([NH:27][S:28]([CH:31]=[CH2:32])(=[O:30])=[O:29])=[CH:23][CH:22]=3)=[N:17][C:18](=[O:19])[C:13]2=[C:12]([CH:33]([CH3:35])[CH3:34])[NH:11]1.[CH3:36][NH:37][CH3:38]>C1COCC1>[Cl:1][C:2]1[CH:7]=[C:6]([... | 2 |
BrCC(C(=O)OCC)=O.C1(CCC1)C(N)=S>CCO[H].C(O)([O-])=O.[Na+]>C1(CCC1)C=1SC=C(N1)C(=O)OCC | 3 |
CN1N=C(C=C1C)CN1N=C(C2=C(C=CC=C12)NC(=O)C1=CN=C2N1C=CC(=C2)C=2OC(=CC2)C=O)CC>C1CCCO1.CO[H].ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].CNC>CN1N=C(C=C1C)CN1N=C(C2=C(C=CC=C12)NC(=O)C1=CN=C2N1C=CC(=C2)C=2OC(=CC2)CN(C)C)CC | 3 |
C([O:3][CH2:4][CH3:5])=C.Cl[Si:7]([CH3:36])([CH3:35])[CH2:8][CH2:9][C:10]([F:34])([F:33])[C:11]([F:32])([F:31])[C:12]([F:30])([F:29])[C:13]([F:28])([F:27])[C:14]([F:26])([F:25])[C:15]([F:24])([F:23])[C:16]([F:22])([F:21])[C:17]([F:20])([F:19])[F:18]>>[C:4]([Si:7]([CH3:35])([CH3:36])[CH2:8][CH2:9][C:10]([F:33])([F:34])[... | 1 |
N(=[N+]=[N-])C[C@H]1N(CC[C@@H]1OC(=O)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC(C)(C)C>CO[H].C([O-])([O-])=O.[K+].[K+]>N(=[N+]=[N-])C[C@H]1N(CC[C@H]1O)C(=O)OC(C)(C)C | 3 |
C(C1=CC=CO1)=O.[Cl-].O1C(CCCC1)=C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>C(C)(=O)OCC.C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>O1C(=CC=C1)C=CC(CCCCCl)=O | 3 |
Cl.ClCCN1CCOCC1.COC1=C(C=C(C=C1)[N+](=O)[O-])O>N(C)(C)C=O.[H-].[Na+]>N1(CCOCC1)CCOC1=C(C=CC(=C1)[N+](=O)[O-])OC | 3 |
[Cl:1][C:2]1[CH:10]=[C:9]([C:11]#[N:12])[CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=O.CN(C=O)C.C(Cl)(=O)C(Cl)=O.[Cl:24][C:25]1[CH:26]=[C:27]([CH:32]=[CH:33][C:34]=1[O:35][CH:36]([CH3:38])[CH3:37])/[C:28](=[N:30]/O)/[NH2:29]>C(Cl)Cl>[Cl:1][C:2]1[CH:10]=[C:9]([CH:8]=[CH:7][C:3]=1[C:4]1[O:6][N:29]=[C:28]([C:27]2[CH:32]=[CH:33][C:34... | 1 |
[OH:1][C:2]1[CH:9]=[C:8]([N:10]2[N:14]=[C:13]([CH2:15][CH3:16])[C:12]([CH3:17])=[N:11]2)[CH:7]=[CH:6][C:3]=1[CH:4]=O.[N+:18]([C:21]1[CH:26]=[CH:25][C:24]([CH2:27][C:28](OCC)=[O:29])=[CH:23][CH:22]=1)([O-:20])=[O:19].N1CCCCC1.C(O)(=O)C>C(O)C>[N+:18]([C:21]1[CH:22]=[CH:23][C:24]([C:27]2[C:28](=[O:29])[O:1][C:2]3[C:3]([CH... | 1 |
[NH2:1][C:2]1[C:7]([C:8]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[O:16][CH3:17])=[O:9])=[CH:6][N:5]=[C:4](S(CC)(=O)=O)[N:3]=1.[CH3:23][N:24]1[CH2:29][CH2:28][N:27]([C:30]2[CH:36]=[CH:35][C:33]([NH2:34])=[CH:32][CH:31]=2)[CH2:26][CH2:25]1.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>C(O)(C)C>[NH2:1][C:2]1[C:7]([C:8]([C:10]2[CH:15]... | 1 |
Br[C:2]1[CH:3]=[C:4]([CH2:16][C:17]([O:19]C)=[O:18])[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.[OH-:21].[K+]>O.[Cu]>[OH:21][C:2]1[CH:3]=[C:4]([CH2:16][C:17]([OH:19])=[O:18])[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1 | 2 |
[CH3:1][C:2]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([O:10][C:11]([F:14])([F:13])[F:12])[CH:5]=1)=O.Cl.[OH-].[NH4+:17]>[Ni].CO>[F:12][C:11]([F:14])([F:13])[O:10][C:6]1[CH:5]=[C:4]([CH:2]([NH2:17])[CH3:1])[CH:9]=[CH:8][CH:7]=1 | 1 |
C(CC)=O.CC1=C(OC[C@@H](CNC2=C(C(NC=C2)=O)C2=NC3=CC=4CN(C(C4C=C3N2)=O)C2CCNCC2)O)C=CC(=C1)C>CC#N.O.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>CC1=C(OCC(CNC2=C(C(NC=C2)=O)C2=NC3=CC=4CN(C(C4C=C3N2)=O)C2CCN(CC2)CCC)O)C=CC(=C1)C | 3 |
[F:1][C:2]([C:5]1[CH:26]=[CH:25][C:8]([CH2:9][CH:10]([C:16]([C:18]2[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=2)=[O:17])[C:11]([O:13][CH2:14][CH3:15])=[O:12])=[CH:7][CH:6]=1)([F:4])[CH3:3].Cl>C(OCC)C.[BH4-].[Zn+2].[BH4-]>[F:1][C:2]([C:5]1[CH:26]=[CH:25][C:8]([CH2:9][CH:10]([CH:16]([C:18]2[CH:19]=[CH:20][C:21]([F:24])... | 1 |
C1(N[C:7]2[C:12]([CH3:13])=[C:11]([CH3:14])[N:10]=[C:9]([NH:15][CH2:16][C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][N:18]=3)[N:8]=2)CCCC1.[Cl:23][C:24]1[CH:29]=[CH:28][C:27]([NH2:30])=[CH:26][CH:25]=1>>[Cl:23][C:24]1[CH:29]=[CH:28][C:27]([NH:30][C:7]2[C:12]([CH3:13])=[C:11]([CH3:14])[N:10]=[C:9]([NH:15][CH2:16][C:17]3[CH:22]=... | 1 |
FC1=C(C(=O)NC=2C=C3C(OC(C3=CC2O)(F)F)(F)F)C=CN=C1>C1(=CC=CC=C1)C.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC>FC1(OC(C2=CC3=C(N=C(O3)C3=C(C=NC=C3)F)C=C21)(F)F)F | 3 |
C1(=CC=CC=C1)C(O)(C1CCNCC1)C1=CC=CC=C1.BrCCCC(OC)(OC)C1=CC=C(C=C1)C(C(=O)OC)(C)C>>OC(C1CCN(CC1)CCCC(OC)(OC)C1=CC=C(C=C1)C(C(=O)OC)(C)C)(C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
C([O:8][C:9]1[C:14]2[N:15]([CH:18]3[CH2:20][CH2:19]3)[CH:16]=[N:17][C:13]=2[CH:12]=[C:11]([C:21]2[CH:26]=[CH:25][C:24]([O:27][CH3:28])=[C:23]([O:29][CH3:30])[CH:22]=2)[N:10]=1)C1C=CC=CC=1.C([O-])=O.[NH4+]>CCO.CN(C=O)C.[OH-].[OH-].[Pd+2]>[CH:18]1([N:15]2[C:14]3[C:9](=[O:8])[NH:10][C:11]([C:21]4[CH:26]=[CH:25][C:24]([O:2... | 1 |
COC1=CC=C(C=C1)CN(C=1C=NC=2N(C1)N=CC2C(=O)OCC)C>O.C1CCCO1.CO[H].Cl.O[Li].O>COC1=CC=C(C=C1)CN(C=1C=NC=2N(C1)N=CC2C(=O)O)C | 3 |
FC1=C(C=C(C=C1)F)[C@@H]1N(C[C@H](C1)F)C1=NC=2N(C=C1)N=CC2C(=O)O.NC1=CC=C(C=C1)N1CC2N(C(C1)C2)C(=O)OC(C)(C)C>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>FC1=C(C=C(C=C1)F)[C@@H]1N(C[C@H](C1)F)C1=NC=2N(C=C1)N=C(C2)C(=O)NC2=CC=C(C=C2)N2CC1N(C(C2)C1)C(=O)OC(C)(C)C | 3 |
[OH-].[K+].BrBr.[OH:5][C:6]1[C:7](C(N)=O)=[N:8][C:9]([CH3:12])=[CH:10][N:11]=1.Cl.[OH-].[NH4+:18]>O>[NH2:18][C:7]1[C:6]([OH:5])=[N:11][CH:10]=[C:9]([CH3:12])[N:8]=1 | 1 |
N(C)(C)C=O.CC1=C(O)C=CC=C1O>P(=O)(Cl)(Cl)Cl>OC1=C(C=O)C=CC(=C1C)O | 3 |
BrC1=NC(=CC=C1)OC>CC#N.BrN1C(CCC1=O)=O>BrC1=NC(=CC=C1Br)OC | 3 |
II.[C:3]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C[CH:4]=1.C(N(CC)CC)C.[C:29]([O:33][C:34](=[O:45])[NH:35][CH2:36][CH2:37][C:38]([N:40](C(=O)C)[NH2:41])=[O:39])([CH3:32])([CH3:31])[CH3:30]>C(Cl)Cl>[C:29]([O:33][C:34](=[O:45])[NH:35][CH2:36][CH2:37][C:38]1[O:39][C:3]([CH3:4])=[N:41][N:40]=1)([CH3:30])([CH3:31])[CH3:32] | 2 |
C([NH:8][C:9]1[C:35]([CH3:36])=[CH:34][C:12]2[N:13]=[C:14]3[C:19]([N:20]([CH2:21][CH2:22][N:23]4[CH2:28][CH2:27][CH:26]([C:29]([OH:31])=[O:30])[CH2:25][CH2:24]4)[C:11]=2[CH:10]=1)=[N:18][C:17](=[O:32])[NH:16][C:15]3=[O:33])C1C=CC=CC=1.C(O)(=O)C>O.[Pd]>[C:29]([OH:31])(=[O:30])[CH3:26].[NH2:8][C:9]1[C:35]([CH3:36])=[CH:3... | 2 |
[CH3:1][C:2]1[C:6]2[CH:7]=[C:8]([O:11][C:12]3[N:20]=[CH:19][CH:18]=[CH:17][C:13]=3[C:14]([OH:16])=O)[CH:9]=[CH:10][C:5]=2[O:4][N:3]=1.[NH2:21][CH2:22][C:23]1[CH:28]=[CH:27][C:26]([C:29]([OH:32])([CH3:31])[CH3:30])=[CH:25][CH:24]=1>>[OH:32][C:29]([C:26]1[CH:27]=[CH:28][C:23]([CH2:22][NH:21][C:14](=[O:16])[C:13]2[CH:17]=... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[C:9]1[C:17]2[O:16][CH:15]([CH2:18][NH2:19])[CH2:14][C:13]=2[CH:12]=[CH:11][CH:10]=1.C(N(C(C)C)CC)(C)C.Cl[C:30]([O:32][CH2:33][C:34]1[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=1)=[O:31]>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[C:9]1[C:17]2[O:16][CH:15]([CH2:18... | 1 |
CI.FC=1C=C(C=NC1)C1=NN=C(S1)N(C(=O)NCCSC)C>>FC=1C=C(C=NC1)C1=NN=C(S1)N(C(=O)N(CCSC)C)C | 5 |
C(O[CH:4](OCC)[CH2:5][N:6]1[CH:10]=[CH:9][CH:8]=[C:7]1[C:11]([NH2:13])=[O:12])C.CCOCC.[OH-].[Na+]>C(O)(=O)C>[C:11]1(=[O:12])[NH:13][CH:4]=[CH:5][N:6]2[CH:10]=[CH:9][CH:8]=[C:7]12 | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC(=O)OC(C)Cl.C(C1=CC=CC=C1)N1CC(CC1)(C#N)COC1=C(C=CC(=C1)Cl)Cl>CC#N.N(C)(C)C=O.CO[H].C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>C(#N)C1(CN(CC1)C(=O)OC(C)(C)C)COC1=C(C=CC(=C1)Cl)Cl | 3 |
FC1=CC=C(C=C1)[N+](=O)[O-].ClC1=C(C=C(C=C1)S)C(F)(F)F>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>[N+](=O)([O-])C1=CC=C(C=C1)S | 3 |
FC=1C=C(C(=O)O)C=C(C1)F.O(C1=CC=CC=C1)CC=1OC=2CNCCC2N1>>FC=1C=C(C(=O)N2CC3=C(CC2)N=C(O3)COC3=CC=CC=C3)C=C(C1)F | 5 |
C(=O)([O-])[O-].[Na+].[Na+].[C:7]1([CH3:17])[CH:12]=[CH:11][C:10]([S:13]([OH:16])(=[O:15])=[O:14])=[CH:9][CH:8]=1.Br[C:19]1[CH:24]=[CH:23][C:22]([CH2:25][CH2:26][C:27]([N:29]2[C:38]3[C:33](=[CH:34][CH:35]=[CH:36][CH:37]=3)[CH2:32][CH:31]([CH2:39][N:40]([CH3:42])[CH3:41])[CH2:30]2)=[O:28])=[CH:21][CH:20]=1.C(B(CC)[C:46]... | 1 |
C1CN([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.[CH2:34]([O:41][CH2:42][C@H:43]([C:45]1[C:53]2[C:48](=[N:49][CH:50]=[C:51]([C:54]([CH3:59])([CH3:58])[C:55](O)=[O:56])[CH:52]=2)[NH:47][C:46]=1[C:60]1[CH:65]=[C:64]([CH3:66])[CH:63]=[C:62]([CH3:67])[CH:61]=1)[CH3:44])[C:35]1[CH:40]=[CH:39][CH:38]=[CH:... | 1 |
[C:1](/[CH:3]=[CH:4]/[S:5]([C:8]1[CH:13]=[CH:12][C:11]([C:14]([CH3:19])([CH3:18])[C:15]([OH:17])=O)=[CH:10][CH:9]=1)(=[O:7])=[O:6])#[N:2].[CH3:20][O:21][CH2:22][CH2:23][O:24][C:25]1[CH:26]=[C:27]([NH2:31])[CH:28]=[CH:29][CH:30]=1.Cl.CN(C)CCCN=C=NCC.ON1C2C=CC=CC=2N=N1.C(#N)C>CS(C)=O>[C:1](/[CH:3]=[CH:4]/[S:5]([C:8]1[CH:... | 2 |
[C:1]([O:5][C:6]([NH:8][CH2:9][C@H:10]1[CH2:15][CH2:14][C@H:13]([C:16]([NH:18][C@@H:19]([CH2:23][C:24]2[CH:29]=[CH:28][C:27]([C:30]3[CH:35]=[CH:34][C:33]([C:36](=[O:51])[NH:37][CH:38]4[CH2:43][CH2:42][N:41]([C:44]([O:46][C:47]([CH3:50])([CH3:49])[CH3:48])=[O:45])[CH2:40][CH2:39]4)=[CH:32][C:31]=3[CH3:52])=[CH:26][CH:25... | 2 |
[Cl:1][C:2]1[C:11]([CH2:12][OH:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[CH3:20])[CH:8]=2)[N:3]=1.C(Cl)Cl>[O-2].[O-2].[Mn+4]>[Cl:1][C:2]1[C:11]([CH:12]=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[CH3:20])[CH:8]=2)[N:3]=1 | 2 |
N1(CCC1)C1=CC=CC(=N1)C1=NC2=CC(=NC=C2C=C1)CNC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>N1(CCC1)C1=CC=CC(=N1)C1=NC2=CC(=NC=C2C=C1)CN | 3 |
[CH2:1]([N:3]1[CH:7]=[C:6]([C:8]2[CH:9]=[C:10]([CH:12]=[CH:13][CH:14]=2)[NH2:11])[C:5]([C:15]2[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=2)=[N:4]1)[CH3:2].[F:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1[N:28]=[C:29]=[O:30]>C(Cl)Cl>[CH2:1]([N:3]1[CH:7]=[C:6]([C:8]2[CH:9]=[C:10]([NH:11][C:29]([NH:28][C:23]3[CH:24]=[CH:25][... | 2 |
Cl.ClCCNCCCl.NC1=C2C=CNC2=CC(=C1)Cl>CO[H].ClCCl.C([O-])([O-])=O.[K+].[K+].C(C)(C)O>ClC1=CC(=C2C=CNC2=C1)N1CCNCC1 | 3 |
[CH:1]1([C:5]2[C:13]([C:14]3[CH:18]=[C:17]([CH2:19][CH3:20])[NH:16][N:15]=3)=[CH:12][C:8]([C:9](O)=[O:10])=[C:7]([CH3:21])[CH:6]=2)[CH2:4][CH2:3][CH2:2]1.Cl.[NH:23]1[CH2:28][CH2:27][CH:26]([C:29]2[CH:36]=[CH:35][C:32]([C:33]#[N:34])=[CH:31][CH:30]=2)[CH2:25][CH2:24]1.CCN=C=NCCCN(C)C>CN(C)C=O.CN(C)C1C=CN=CC=1.C(OCC)(=O)... | 1 |
CC[C:3]([NH:5][C:6]1[S:7][C:8]([CH2:20][CH3:21])=[CH:9][C:10]=1[C:11](=[O:19])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[Cl:18])=O.[OH-].[K+]>C(O)C.O.C(Cl)(Cl)Cl>[CH3:3][NH:5][C:6]1[S:7][C:8]([CH2:20][CH3:21])=[CH:9][C:10]=1[C:11](=[O:19])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[Cl:18] | 1 |
O.C(CC(O)(C(=O)O)CC(=O)O)(=O)O.CC=1C=C(C(=O)N(C)C)C=CC1CCS[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>SCCC1=C(C=C(C(=O)N(C)C)C=C1)C | 5 |
CC1=C(C=CC=C1)O.ClC1=NC(=NC(=C1CC)Cl)N>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC>ClC1=NC(=NC(=C1CC)OC1=C(C=CC=C1)C)N | 3 |
C(C=C)C1=C(C(=CC=C1C(F)(F)F)F)O>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>FC1=CC=C(C(=C1O)CC1OC1)C(F)(F)F | 3 |
BrC1=CC2=C(OC(CO2)C=2C=CC(=NC2)OC)C=C1>N(C)(C)C=O.C1CCCO1.C(CCC)[Li]>COC1=CC=C(C=N1)C1COC2=C(O1)C=CC(=C2)C=O | 3 |
[CH2:1]([N:8]1[CH2:13][C@@H:12]2[CH2:14][C@H:9]1[CH2:10][N:11]2[C:15](OCC)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CCOCC.O>C1COCC1.[NH4+].[OH-]>[CH2:1]([N:8]1[CH2:13][C@@H:12]2[CH2:14][C@H:9]1[CH2:10][N:11]2[CH3:15])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
C(C)OC(=O)C=1N=C(SC1)N(C(C1=C(C=C(C=C1)Cl)Cl)=O)C1=CC=C(C=C1)Cl>Cl.O1CCOCC1.C(C)(=O)O>ClC1=CC=C(C=C1)N(C=1SC=C(N1)C(=O)O)C(C1=C(C=C(C=C1)Cl)Cl)=O | 3 |
[OH:1][CH2:2][C:3]1[C:4]([CH3:17])=[N:5][N:6]([C:9]2[CH:16]=[CH:15][C:12]([C:13]#[N:14])=[CH:11][CH:10]=2)[C:7]=1[CH3:8].N(C(N1CCCCC1)=O)=NC(N1CCCCC1)=O.[Br:36][C:37]1[CH:42]=[CH:41][C:40](O)=[C:39]([F:44])[CH:38]=1.[Cl-].[NH4+]>C1COCC1>[Br:36][C:37]1[CH:42]=[CH:41][C:40]([O:1][CH2:2][C:3]2[C:4]([CH3:17])=[N:5][N:6]([C... | 2 |
[CH:1]([C:4]1[CH:5]=[CH:6][C:7]2[S:11][C:10]([S:12]([NH:15][C:16]3[CH:17]=[C:18]([C:22]4[N:23]=[N:24][N:25]([CH2:27][C:28]([OH:30])=[O:29])[N:26]=4)[CH:19]=[CH:20][CH:21]=3)(=[O:14])=[O:13])=[C:9]([CH3:31])[C:8]=2[CH:32]=1)([CH3:3])[CH3:2].[C:33](N1C=CN=C1)(N1C=CN=C1)=O.N1C=CC=CC=1.CO.C(O)(C(F)(F)F)=O>CC#N.CS(C)=O.CO.O... | 1 |
ClC1=NC=CC(=N1)OC1=C(CNC(=O)NC2=CC(=NN2C2=CC=C(C=C2)C)C(C)(C)C)C=CC=C1>>O1CCN(CC1)C1=NC=CC(=N1)OC1=C(CNC(=O)NC2=CC(=NN2C2=CC=C(C=C2)C)C(C)(C)C)C=CC=C1 | 5 |
BrC1=CC(=C(C=C1)C1OC12C(OC(C2=O)(C)CC)(C)CC)CC>>BrC1=CC(=C(C=C1)C1C(C(OC(C1=O)(C)CC)(C)CC)=O)CC | 5 |
BrC=1C=C(C(C(=O)O)=CC1)C(=O)O>>BrC1=CC(=C(CO)C=C1)CO | 5 |
ClC1=CC=C(O1)C1=CC2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N[C@@H](C(=O)OC)C(C)C)C=C1>O.C1CCCO1.CO[H].[OH-].[Li+]>ClC1=CC=C(O1)C1=CC2=C(C3=C(O2)C=CC(=C3)S(=O)(=O)N[C@@H](C(=O)O)C(C)C)C=C1 | 3 |
[F:1][C:2]1[C:3]([NH2:17])=[N:4][C:5]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)=[N:6][CH:7]=1.CC([O-])(C)C.[K+].CC(O)(C)C.[N+:29]([C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=1[S:38]Cl)([O-:31])=[O:30].Cl>O>[F:1][C:2]1[C:3]([NH:17][S:38][C:33]2[CH:34]=[CH:35][CH:36]=[CH:37][C:32]=2[N+:29]([O-:31... | 1 |
CS(=O)(=O)Cl.O1COC2=C1C=CC(=C2)C2(CC2)C(=O)NC=2C=C1C=C(NC1=CC2)C(C)(C)C>N(C)(C)C=O.N(C)(C)C=O.C1CCCO1.[H-].[Na+]>O1COC2=C1C=CC(=C2)C2(CC2)C(=O)NC=2C=C1C(=C(NC1=CC2)C(C)(C)C)S(=O)(=O)C | 3 |
[NH2:1][C:2]1[CH:16]=[CH:15][CH:14]=[CH:13][C:3]=1[O:4][CH2:5][CH2:6][CH2:7][C:8]([O:10]CC)=[O:9].[CH2:17]([CH:19]([N:24]1[C:32]2[C:27](=[CH:28][C:29](/[C:33](/[CH3:38])=[CH:34]/[C:35](O)=[O:36])=[CH:30][CH:31]=2)[CH:26]=[CH:25]1)[CH2:20][CH2:21][CH2:22][CH3:23])[CH3:18]>>[CH2:17]([CH:19]([N:24]1[C:32]2[C:27](=[CH:28][... | 1 |
CC(C#N)(C)C1=CC=C(C=C1)C(F)(F)F>CCO[H].[OH-].[Na+].C(C)(=O)OCC>CC(C(=O)O)(C)C1=CC=C(C=C1)C(F)(F)F | 3 |
[CH2:1]([O:3][C:4](=[O:21])[C@@H:5]1[CH2:9][CH2:8][C:7](=[O:10])[N:6]1[C:11]12[CH2:20][CH:15]3[CH2:16][CH:17]([CH2:19][CH:13]([CH2:14]3)[CH2:12]1)[CH2:18]2)[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[Li+].[Cl:32][C:33]1[CH:40]=[CH:39][CH:38]=[C:37]([Cl:41])[C:34]=1[CH2:35]Cl.[Cl-].[NH4+]>O1CCCC1>[CH2:1]([O:3][C:4](=[O:21])[C@@... | 2 |
C(C)(C)(C)[Si](C)(C)Cl.COCCOCCOCCNC=1C=C(C=C(C1)CO)CO>c1cnc[nH]1.ClCCl>[Si](C)(C)(C(C)(C)C)OCC=1C=C(NCCOCCOCCOC)C=C(C1)CO[Si](C)(C)C(C)(C)C | 3 |
ClC1=CN=CC(=N1)C#N>>FC1=CN=CC(=N1)C#N | 5 |
ClCC(=O)Cl.C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O.ClC1=C(CN)C=CC(=C1)Cl>C1CCCO1.CCN(CC)CC>ClC1=C(CNC(CCl)=O)C=CC(=C1)Cl | 3 |
C(#N)C(=C(C1=CC=C(C=C1)OC1=CC=CC=C1)OC)C#N.N(N)C1CN(CCC1)C(=O)OCC1=CC=CC=C1>CCN(CC)CC.CCO[H].Cl.C(C)N(CC)CC.CC1OCCC1>NC1=C(C(=NN1C1CN(CCC1)C(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)OC1=CC=CC=C1)C#N | 3 |
OCC=1C(=NC(=CC1)C)NC1=CC(=CC=C1)[N+](=O)[O-]>C(Cl)(Cl)(Cl)[H].[O-2].[O-2].[Mn+4]>CC1=NC(=C(C=O)C=C1)NC1=CC(=CC=C1)[N+](=O)[O-] | 3 |
[CH3:1][O:2][CH2:3][CH2:4][CH2:5][NH2:6].[F:7][C:8]1[C:17]2[NH:16][CH:15]=[C:14]3[C:18](=[O:30])[N:19]([C:21]4[CH:22]=[C:23]([CH:27]=[CH:28][CH:29]=4)[C:24](Cl)=[O:25])[N:20]=[C:13]3[C:12]=2[CH:11]=[CH:10][CH:9]=1.C(N(CC)CC)C.Cl>O1CCCC1>[F:7][C:8]1[C:17]2[NH:16][CH:15]=[C:14]3[C:18](=[O:30])[N:19]([C:21]4[CH:22]=[C:23]... | 1 |
C(#N)C1=C(C=C(C=C1)N1C(N(C(C1=O)(C)C)CCCC(=O)O)=S)C(F)(F)F.C12(CC3CC(CC(C1)C3)C2)CCOCCOCCN>ClCCl.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C12(CC3CC(CC(C1)C3)C2)CCOCCOCCNC(CCCN2C(N(C(C2(C)C)=O)C2=CC(=C(C=C2)C#N)C(F)(F)F)=S)=O | 3 |
ClC1=C(C(=CC=C1)Cl)C1=NOC(=C1COC1=CC2=C(C=C(S2)C=2C=C(C(=O)OCC)C=CC2)C=C1)C(C)C>C1CCCO1.[OH-].[Li+]>ClC1=C(C(=CC=C1)Cl)C1=NOC(=C1COC1=CC2=C(C=C(S2)C=2C=C(C(=O)O)C=CC2)C=C1)C(C)C | 3 |
ClC=1C2=C(N=CN1)C(=C(S2)C2=C(C=CC=C2)OCC)C#N>CCO[H].O.NN.NN>ClC=1C2=C(N=CN1)C(=C(S2)C2=C(C=CC=C2)OCC)C=NO | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([N:12]2[CH2:19][CH:18]3[O:20][CH:14]([CH2:15][N:16]([CH2:21][CH2:22][OH:23])[CH2:17]3)[CH2:13]2)[CH:6]=[CH:7][C:8]=1[N+:9]([O-])=O>CCOC(C)=O.CCO.[Pt](=O)=O>[NH2:9][C:8]1[CH:7]=[CH:6][C:5]([N:12]2[CH2:19][CH:18]3[O:20][CH:14]([CH2:15][N:16]([CH2:21][CH2:22][OH:23])[CH2:17]3)[CH2:13]2)=[CH:... | 2 |
BrC1=CC=2C3=CC=CC=C3C(N(C2C=C1)S(=O)(=O)C1=CC=C(C=C1)OC)C1=CC=CC=C1>>BrC1=CC=2C3=CC=CC=C3C(N(C2C=C1)S(=O)(=O)C1=CC=C(C=C1)O)C1=CC=CC=C1 | 5 |
COC1=C(C=CC=C1)C1=CC=2C(=NC=CN2)N1C>N(C)(C)C=O.P(=O)(Cl)(Cl)Cl>COC1=C(C=CC=C1)C1=C(C=2C(=NC=CN2)N1C)C=O | 3 |
ClC=1C=C2NC(C(N(C2=CC1)O)=O)=O>[OH-].[Na+].C(C)(=O)OC(C)=O>C(C)(=O)ON1C(C(NC2=CC(=CC=C12)Cl)=O)=O | 3 |
N(=NC(C#N)CC)C(C#N)CC.FC=1C=C(C(=O)OCC)C=CC1C>BrN1C(CCC1=O)=O.C(C)(=O)OCC>BrCC1=C(C=C(C(=O)OCC)C=C1)F | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.ClC1=CC2=C(C(=N1)C)C(NN2)=O>>ClC1=CC2=C(C(=N1)C)C(NN2C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=O | 5 |
COC(CC(CCCC)=O)=O.BrCC1=CC(=C(C=C1)C=1C(=CC=CC1)C#N)F>C1CCCO1.[H-].[Na+]>C(#N)C1=C(C=CC=C1)C1=C(C=C(C=C1)CC(C(=O)OC)C(CCCC)=O)F | 3 |
[F:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:12][C@H:11]([CH2:13][OH:14])[O:10][C:9]2=[O:15])[CH:5]=[CH:6][CH:7]=1.C(N(CC)CC)C.[C:23](OC(=O)C)(=[O:25])[CH3:24].C(=O)(O)[O-].[Na+]>ClCCl.CN(C)C1C=CN=CC=1>[F:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:12][C@H:11]([CH2:13][O:14][C:23](=[O:25])[CH3:24])[O:10][C:9]2=[O:15])[CH:5]=[CH:6][CH:7]=1 | 1 |
CC1=C(C(=O)O)C=CC(=C1)\C=C\C(F)(F)F.N1=C(C=CC2=CC=CN=C12)N>>CC1=C(C(=O)NC2=NC3=NC=CC=C3C=C2)C=CC(=C1)\C=C\C(F)(F)F | 5 |
[CH3:1][C@:2]12[CH2:19][CH2:18][C@H:17]3[C@@H:7]([CH:8]=[CH:9][C:10]4[C@:15]3([CH3:16])[CH:14]=[CH:13][C:12](=[O:20])[CH:11]=4)[C@@H:6]1[CH2:5][CH2:4][C:3]2=[O:21].[CH3:22][Al](C)C.O>O1CCOCC1.C1(C)C=CC=CC=1.[Cu]Br>[CH3:22][C@@H:14]1[C@@:15]2([CH3:16])[C:10]([CH:9]=[CH:8][C@@H:7]3[C@@H:17]2[CH2:18][CH2:19][C@@:2]2([CH3:... | 1 |
[C:1]([C:3]([C:15]#[N:16])=[CH:4][C:5]1[CH:6]=[CH:7][C:8]([OH:14])=[C:9]([CH:13]=1)[C:10]([OH:12])=O)#[N:2].[F:17][C:18]([F:31])([F:30])[C:19]1[CH:20]=[C:21]([CH:23]=[C:24]([C:26]([F:29])([F:28])[F:27])[CH:25]=1)[NH2:22]>>[F:17][C:18]([F:30])([F:31])[C:19]1[CH:20]=[C:21]([NH:22][C:10](=[O:12])[C:9]2[CH:13]=[C:5]([CH:4]... | 1 |
Br[C:2]1[CH:3]=[N:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9]([C:12]([NH:14][CH:15]([C:17]([OH:20])([CH3:19])[CH3:18])[CH3:16])=[O:13])[CH:8]=[CH:7]2.[F:21][C:22]([F:35])([F:34])[CH2:23][O:24][C:25]1[CH:26]=[C:27](B(O)O)[CH:28]=[CH:29][CH:30]=1>>[OH:20][C:17]([CH3:19])([CH3:18])[CH:15]([NH:14][C:12]([C:9]1[CH:8]=[CH:7][C:6]2[C... | 2 |
[CH3:1][O:2][C:3]([C@@H:5]([N:13]1[CH2:21][C:17]2[CH:18]=[CH:19][S:20][C:16]=2[CH2:15][CH2:14]1)[C:6]1[CH:7]=[CH:8][CH:9]=[CH:10][C:11]=1[Cl:12])=[O:4].[S:22](=[O:26])(=[O:25])([OH:24])[OH:23]>C(C(C)=O)C>[CH3:1][O:2][C:3]([C@@H:5]([N:13]1[CH2:21][C:17]2[CH:18]=[CH:19][S:20][C:16]=2[CH2:15][CH2:14]1)[C:6]1[C:11]([Cl:12]... | 2 |
[OH:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([C:8](OCC)=[O:9])[C@@H:4]([C:13](OCC)=[O:14])[C@@H:3]1[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[CH3:24].[Li+].[BH4-]>C1COCC1>[OH:14][CH2:13][C@@H:4]1[C@@H:5]([CH2:8][OH:9])[CH2:6][CH2:7][C@H:2]([OH:1])[C@H:3]1[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[CH3:24] | 1 |
FC1=C(C(=CC=C1)OC)N1CC=2N=C(N=C(C2CC1)N1[C@H](CN(CC1)C(C=C)=O)C)OC[C@H]1N(CCC1)C>BrC1=CC=CC=C1.B(Br)(Br)Br>BrCCC(=O)N1C[C@@H](N(CC1)C=1C2=C(N=C(N1)OC[C@H]1N(CCC1)C)CN(CC2)C2=C(C=CC=C2O)F)C | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([OH:10])=[CH:7][CH:8]=2)[CH:3]=[N:2]1.[Cl:11]N1C(=O)CCC1=O.O>O1CCCC1>[Cl:11][C:5]1[C:6]([OH:10])=[CH:7][CH:8]=[C:9]2[C:4]=1[CH:3]=[N:2][NH:1]2 | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.O=C1NN=C(C2=CC=CC=C12)CC=1C=C(C(=O)O)C=CC1>O.CCO[H].Cl.C(C)(C)N(C(C)C)CC.CN(C(C)=O)C.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>N1(CCNCC1)C(=O)C=1C=C(CC2=NNC(C3=CC=CC=C23)=O)C=CC1 | 3 |
N1(N=CC=C1)CC1=CC=C(CN2N=C3C(C(=NC=C3)Cl)=C2)C=C1.NCC=1C(=CC(=NC1C)N(C(OC(C)(C)C)=O)C(=O)OC(C)(C)C)OC>[Cl-].[Zn+2].[Cl-].C(C)OCCOCCOCC>N1(N=CC=C1)CC1=CC=C(CN2N=C3C(C(=NC=C3)NCC=3C(=NC(=CC3OC)N)C)=C2)C=C1 | 3 |
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