smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
O1CCCC=C1.BrC1=C2C=NNC2=CC=C1Cl>C1CCCO1.C1(=CC=C(C=C1)S(=O)(=O)[O-])C.[NH+]1=CC=CC=C1>BrC1=C2C=NN(C2=CC=C1Cl)C1OCCCC1 | 3 |
C(=O)(OC(C)(C)C)N1[C@H](C(=O)O)C[C@H](C1)O.C(C)(C)(C)OC(NC(C)C)=NC(C)C>C1CCCO1>C(C)(C)(C)OC(=O)N1[C@@H](C[C@H](C1)O)C(=O)OC(C)(C)C | 3 |
ClC1=NC=NC(=C1)C1=C(C=CC=C1)OC>O1CCOCC1.N>COC1=C(C=CC=C1)C1=CC(=NC=N1)N | 3 |
C([OH:3])C.[OH-].[Na+].OO.[CH3:8][C:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][C:16]=2[C:18]2[CH:19]=[N:20][C:21]3[C:26]([CH:27]=2)=[CH:25][CH:24]=[CH:23][CH:22]=3)[N:11]([C:28]2[CH:35]=[CH:34][C:31]([C:32]#[N:33])=[C:30]([NH:36][CH:37]3[CH2:42][CH2:41][O:40][CH2:39][CH2:38]3)[CH:29]=2)[N:10]=1>CS(C)=O.O>[CH3:8][C:9]1[C:... | 2 |
C1COCC1.C([O:9][C:10](=[O:24])[C:11]1[CH:16]=[C:15]([F:17])[C:14]([O:18][CH2:19][C:20]#[CH:21])=[C:13]([F:22])[C:12]=1[F:23])C#C.O.[OH-].[Li+].Cl>O>[CH2:19]([O:18][C:14]1[C:15]([F:17])=[CH:16][C:11]([C:10]([OH:24])=[O:9])=[C:12]([F:23])[C:13]=1[F:22])[C:20]#[CH:21] | 1 |
C(C)(=O)N1[C@H]([C@@H]([C@H](C2=CC(=CC=C12)C(=O)O)NC1=NC(=NC=C1)C)C)C1CC1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.C(O)CN.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(=O)N1[C@H]([C@@H]([C@H](C2=CC(=CC=C12)C(=O)NCCO)NC1=NC(=NC=C1)C)C)C1CC1 | 3 |
NC=1C=CC(=NC1)Cl.C(C)SSCC>ClCCCl.N(=O)OC(C)(C)C>ClC1=NC=C(C=C1)SCC | 3 |
Cl.C1(CCCC1)NC(=N)N.ClC1=CC=CC=2N1N=C(C2C(C#C)=O)C2=CC=C(C=C2)F>>ClC1=CC=CC=2N1N=C(C2C2=NC(=NC=C2)NC2CCCC2)C2=CC=C(C=C2)F | 5 |
C1C=CC(C[C@@H](NC([O:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=O)C(O)=O)=CC=1.C1C=C[C:26]2[N:31](O)N=NC=2C=1.CCN=C=NCCCN(C)C.CN1CC[O:48]CC1>CN(C=O)C>[C:16]1(=[O:15])[NH:31][C:26](=[O:48])[C:18]2=[CH:19][CH:20]=[CH:21][CH:22]=[C:17]12 | 1 |
CN1C=CC2=NC(=C(C=C21)C2CCOCC2)[C@H](C)N.NC1=NC(=C(C(=N1)N)C#N)Cl>N(C)(C)C=O.CCN(CC)CC>NC1=NC(=C(C(=N1)N)C#N)N[C@@H](C)C1=C(C=C2C(=N1)C=CN2C)C2CCOCC2 | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:13]=[CH:12][C:11]([C:14]([NH:17]C(=O)C)([CH3:16])[CH3:15])=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.Cl>O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:13]=[CH:12][C:11]([C:14]([NH2:17])([CH3:15])[CH3:16])=[CH:10][CH:9]=2)=[CH:4][CH:3]=1 | 1 |
C([O:3][C:4](=[O:38])[CH2:5][N:6]1[CH:10]([C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:22]4[O:23][C:24]5[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=5[C:21]=4[CH:20]=[CH:19][CH:18]=3)=[CH:13][CH:12]=2)[CH2:9][C:8]([C:30]2[CH:35]=[CH:34][C:33]([O:36][CH3:37])=[CH:32][CH:31]=2)=[N:7]1)C.[OH-].[K+].Cl>C1COCC1.CO>[CH:20]1[C:21]2[C:25]3[... | 1 |
[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]([C:37]([NH:39][C:40]2[CH:48]=[C:47]3[C:43]([CH:44]=[N:45][NH:46]3)=[CH:42][CH:41]=2)=[O:38])[CH2:20][C:21]2[CH:26]=[CH:25][C:24]([C:27]3[CH:32]=[CH:31][C:30]([C:33](O)=[O:34])=[CH:29][C:28]=3[CH3:36])=[CH:23][CH:22]=2)=[O:17])[CH2:12... | 2 |
NC(=S)N.COC(C(CC(=O)OCC)C(C)=O)=O>CO[H].Cl.[Na]>C1(CC1)C1=NC(=C(C(=N1)N1CCC(CC1)C1=C(C=CC=C1)OC)CC(=O)OC)C | 3 |
[NH2:1][C:2]1[C:3](=[O:14])[NH:4][CH:5]=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][CH:9]=2)[CH:7]=1.[CH:15]([OH:17])=[O:16].[OH-].[NH4+].O=[C:21]1C(NC=O)=CC(C2C=CN=CC=2)=CN1>O>[O:14]=[C:3]1[C:2]([NH:1][C:15](=[O:17])[O:16][CH3:21])=[CH:7][C:6]([C:8]2[CH:9]=[CH:10][N:11]=[CH:12][CH:13]=2)=[CH:5][NH:4]1 | 1 |
Br[C:2]1[CH:3]=[C:4]([N:8]([CH3:10])[CH3:9])[CH:5]=[CH:6][CH:7]=1.C([Li])CCC.CN(OC)[C:18](=[O:22])[CH2:19][CH2:20][CH3:21].O>C1COCC1.C(OCC)(=O)C>[CH3:9][N:8]([CH3:10])[C:4]1[CH:3]=[C:2]([C:18](=[O:22])[CH2:19][CH2:20][CH3:21])[CH:7]=[CH:6][CH:5]=1 | 1 |
C(C)N(C(C1=CC=C(C=C1)F)=O)CC>C1CCCO1.COB(OC)OC.CN(CCN(C)C)C.C(C)(CC)[Li]>C(C)N(C(=O)C1=C(C=C(C=C1)F)B(O)O)CC | 3 |
C(=C)C1=CC=C(C(=O)Cl)C=C1.OC(C(S(=O)(=O)[O-])(F)F)C(F)(F)F.C1(=CC=CC=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>FC(C(C(F)(F)F)OC(C1=CC=C(C=C1)C=C)=O)(S(=O)(=O)[O-])F.C1(=CC=CC=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[O:7][C:8]([CH3:39])=[C:9]([CH2:11][O:12][C:13]2[CH:36]=[CH:35][C:16]([CH2:17][O:18][C:19]3[C:23](/[CH:24]=[CH:25]/[C:26](=[S:28])[NH2:27])=[CH:22][N:21]([C:29]4[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=4)[N:20]=3)=[CH:15][C:14]=2[O:37][CH3:38])[N:10]=1.Br[CH2:41][C:42](=O)[CH3:43].C(=... | 1 |
C(C1=CC=CC=C1)OC1=C(N(C=CC1=O)C)C(C(F)(F)F)OS(=O)(=O)C>CCO[H].[HH].[HH].[Pd]>OC1=C(N(C=CC1=O)C)CC(F)(F)F | 3 |
[N+](=O)([O-])C=1C=CC(=NC1)Cl.CC=1C(=NC=CC1)CN>>CC=1C(=NC=CC1)CNC1=NC=C(C=C1)[N+](=O)[O-] | 5 |
C(C)(=O)OC1C=CC(C1)=O.C(C)(=O)O[C@@H]1C=C[C@H](C1)O>[Cr](=O)(=O)(O)O>C(C)(=O)O[C@@H]1C=C[C@@H](C1)O | 3 |
C1(P(C2C=CC=CC=2)(C2C=CC=CC=2)=CC(OCC)=O)C=CC=CC=1.O1C=CC=C1C=O.[O:33]1[CH:37]=[CH:36][CH:35]=[C:34]1/[CH:38]=[CH:39]/[C:40]([O:42][CH2:43][CH3:44])=[O:41]>C1COCC1.C(O)C.[Pd]>[O:33]1[CH:37]=[CH:36][CH:35]=[C:34]1[CH2:38][CH2:39][C:40]([O:42][CH2:43][CH3:44])=[O:41] | 1 |
C(C)N.ClC=1C=C(OC=2C(NC(=NC2C(F)(F)F)S(=O)(=O)C)=O)C=CC1Cl>C1CCCO1.C(C)(=O)O>ClC=1C=C(OC=2C(NC(=NC2C(F)(F)F)NCC)=O)C=CC1Cl | 3 |
[CH:1]([C:3]1[CH:8]=[CH:7][C:6](B(O)O)=[CH:5][CH:4]=1)=[CH2:2].Cl[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=1[C:19]1[CH:20]=[N:21][CH:22]=[CH:23][CH:24]=1.F[K].C(P)(C)(C)C>C(=CC(C=CC1C=CC=CC=1)=O)C1C=CC=CC=1.C(=CC(C=CC1C=CC=CC=1)=O)C1C=CC=CC=1.C(=CC(C=CC1C=CC=CC=1)=O)C1C=CC=CC=1.[Pd].O1CCOCC1>[CH:1]([C:3]1[CH:8]=[CH:7... | 1 |
CC1(OB(OC1(C)C)C=1CCN(CCC1)C(=O)OC(C)(C)C)C.IC1=CC=2C(=NC=CC2NC=2C=CC3=C(N=CS3)C2)S1>O.O1CCOCC1.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]>S1C=NC2=C1C=CC(=C2)NC2=C1C(=NC=C2)SC(=C1)C=1CCN(CCC1)C(=O... | 3 |
[C:1]1([C:7]2[N:12]=[C:11]([CH:13]=[O:14])[CH:10]=[CH:9][CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[N:15]1C2C(=CC=CC=2B(O)O)[CH:18]=[CH:17][CH:16]=1>>[N:15]1[C:2]2[C:3](=[CH:4][CH:5]=[CH:6][C:1]=2[C:7]2[N:12]=[C:11]([CH:13]=[O:14])[CH:10]=[CH:9][CH:8]=2)[CH:18]=[CH:17][CH:16]=1 | 1 |
[CH:1]([O:4][C:5]1[C:14]2[C:9](=[CH:10][C:11]([C:15]([OH:17])=O)=[CH:12][CH:13]=2)[CH:8]=[C:7]([NH:18][C:19]2[CH:23]=[C:22]([CH3:24])[NH:21][N:20]=2)[N:6]=1)([CH3:3])[CH3:2].[CH3:25][S:26]([N:29]1[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]1)(=[O:28])=[O:27]>>[CH:1]([O:4][C:5]1[C:14]2[C:9](=[CH:10][C:11]([C:15]([N:32]3[CH2:... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:9]([CH2:29][CH2:30][CH2:31][CH2:32][C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34])=[N:10][C:11]3[C:16]([N:17]=2)=[CH:15][CH:14]=[C:13]([C:18](=[O:28])[NH:19][C@@H:20]([C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[CH3:21])[CH:12]=3)=[CH:4][CH:3]=1.[C:40](OC(=O)CCCCC1C(C2... | 2 |
C(#N)C=1N=NC=CC1C(=O)OC>O.Cl.O[Li].O>C(#N)C=1N=NC=CC1C(=O)O | 3 |
ClCC(C(C(=O)OCC)(F)F)(O)C1=C(C=C(C=C1)F)F>O.ClCCl.Cl.C1CCC2=NCCCN2CC1>FC1=C(C=CC(=C1)F)C1(C(C(=O)OCC)(F)F)CO1 | 3 |
C(C1=CC=CC=C1)N1C[C@H](OC2(CCCC2)C1)C#CC1=C(C=NC=C1F)NC(C(C(C1=CC=C(C=C1)F)C1=CC=C(C=C1)F)NC(OC)=O)=O>CO[H].[OH-].[Pd+2].[OH-]>FC1=CC=C(C=C1)C([C@@H](C(=O)NC=1C=NC=C(C1CC[C@H]1OC2(CCCC2)CNC1)F)NC(OC)=O)C1=CC=C(C=C1)F | 3 |
Cl.ClCC(OCC)=N.NC=1C(=NC(=C(C1NCCCNC(OC(C)(C)C)=O)C)C)OC1=CC=CC=C1>>ClCC=1N(C2=C(C(=NC(=C2C)C)OC2=CC=CC=C2)N1)CCCNC(OC(C)(C)C)=O | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)=O.C(#N)CP(OCC)(OCC)=O>>C(C)(C)(C)OC(=O)N1CCC(CC1)=C(C#N)Br | 5 |
C(C)(C)(C)OC(=O)N1CC(C(C1)O)C1=CC=C(C=C1)NC(C1=CC=C(C=C1)Cl)=O>>Cl.ClC1=CC=C(C(=O)NC2=CC=C(C=C2)C2CNCC2O)C=C1 | 5 |
C[Si](C)(C)C=[N+]=[N-].BrC1=CC(=C(C(=O)O)C=C1)C>C1CCCO1.CO[H]>BrC1=CC(=C(C(=O)OC)C=C1)C | 3 |
[C:1]([C:3]1[C:4]([N:15]2[CH2:20][CH2:19][CH:18]([C:21](O)=[O:22])[CH2:17][CH2:16]2)=[N:5][C:6]([CH3:14])=[C:7]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[CH:8]=1)#[N:2].[F:24][C:25]1[CH:26]=[CH:27][C:28]([CH3:36])=[C:29]([CH2:31][S:32]([NH2:35])(=[O:34])=[O:33])[CH:30]=1>>[C:1]([C:3]1[C:4]([N:15]2[CH2:16][CH2:17][CH:18]([C... | 2 |
BrC1=CC(=C(OCC(C)(O)C)C=C1)OC>>COC1=C(OCC(C)(O)C)C=CC(=C1)B1OC(C(O1)(C)C)(C)C | 5 |
CNC(C(C1=CC=CC=C1)=O)=O>>ON=C(C(=O)NC)C1=CC=CC=C1 | 5 |
CI.N(=[N+]=[N-])C[C@@H](COCC1=CC=CC=C1)NC(OC(C)(C)C)=O>N(C)(C)C=O.[H-].[Na+]>N(=[N+]=[N-])C[C@@H](COCC1=CC=CC=C1)N(C(OC(C)(C)C)=O)C | 3 |
C(C1=CC=CC=C1)OC1=C2C=C(N(C2=CC=C1F)C1=CC(=C(C=C1)F)F)C1CCOCC1>ClCCl.IN1C(CCC1=O)=O>C(C1=CC=CC=C1)OC1=C2C(=C(N(C2=CC=C1F)C1=CC(=C(C=C1)F)F)C1CCOCC1)I | 3 |
C([OH:4])(C)C.[CH2:5]([OH:8])[CH2:6][CH3:7].[CH2:9]([OH:11])C.[CH:12]1C=C[CH:15]=[CH:14][CH:13]=1>C1(C)C=CC=CC=1>[C:9]([OH:11])(=[O:4])[CH:5]([C:6]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:7]=1)[OH:8] | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[OH:9].C(=O)([O-])[O-].[K+].[K+].Cl.Cl[CH2:18][CH2:19][N:20]([CH3:22])[CH3:21]>CC(C)=O>[Cl:8][C:6]1[CH:5]=[CH:4][C:3]([O:9][CH2:18][CH2:19][N:20]([CH3:22])[CH3:21])=[C:2]([NH2:1])[CH:7]=1 | 1 |
FC(=C(F)F)F.SC=1OC(=NN1)C1=CC(=CC=C1)C(F)(F)F>N(C)(C)C=O.C(Cl)(Cl)(Cl)[H].[OH-].[K+]>FC(C(F)F)(SC=1OC(=NN1)C1=CC(=CC=C1)C(F)(F)F)F | 3 |
COC1=CC=C(CN2C=NC(=C2)C=2C(=NC=CC2)N2CCC(CC2)N2CCN(CC2)C)C=C1>C(=O)(C(F)(F)F)O>N1C=NC(=C1)C=1C(=NC=CC1)N1CCC(CC1)N1CCN(CC1)C | 3 |
Br[C:2]1[C:10]2[N:9]=[C:8]([N:11]3[CH2:16][CH2:15][N:14]([C:17]4[C:22]([Cl:23])=[CH:21][C:20]([Cl:24])=[CH:19][N:18]=4)[CH2:13][C@H:12]3[CH3:25])[NH:7][C:6]=2[CH:5]=[C:4]([C:26]([F:29])([F:28])[F:27])[CH:3]=1.[F:30][C:31]([F:42])([F:41])[C:32]1[CH:37]=[CH:36][C:35](B(O)O)=[CH:34][CH:33]=1.C([O-])([O-])=O.[Na+].[Na+].O>... | 1 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][C:22]3[CH:27]=[CH:26][C:25]([Cl:28])=[C:24]([C:29]([F:32])([F:31])[F:30])[CH:23]=3)=[CH:16][CH:15]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[C:33]([O:37][C:38]([CH3:41])([CH3:40])[CH3:39])(=[O:36])[CH:34]=[CH2:35]>C(O)(C(F)(F)F)=O.C(Cl)Cl>[C:38]([O:37]... | 1 |
FC=1C=C(C=C(C1)F)C1=NC=C(C(=O)OC(C)(C)C)C=C1>>FC=1C=C(C=C(C1)F)C1=NC=C(C(=O)O)C=C1 | 5 |
CC(=O)C1=CC=C(C=C1)N>CO[H].ClCCl.C(=O)([O-])[O-].[Ca+2].[Br-].[Br-].[Br-].C(C1=CC=CC=C1)[N+](C)(C)C.C(C1=CC=CC=C1)[N+](C)(C)C.C(C1=CC=CC=C1)[N+](C)(C)C>NC1=C(C=C(C=C1Br)C(C)=O)Br | 3 |
Br[CH2:2][CH:3]1[O:7][C:6](=[O:8])[CH2:5][CH2:4]1.[CH3:9][O-:10].[Na+].[CH3:12]O>O>[CH3:12][O:7][C:6]([CH2:5][CH2:4][CH2:3][CH:2]1[O:10][CH2:9]1)=[O:8] | 1 |
[OH:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][CH:3]=1.[I-].[Na+].[H-].[Na+].Cl[CH2:15][S:16][CH3:17]>CN(C)C=O.O>[CH3:15][S:16][CH2:17][O:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][CH:3]=1 | 2 |
BrC1=C2C=CN=CC2=CC=C1.[Si](C)(C)(C(C)(C)C)OC(=C)OC.C(C)(=O)N1C(C2=CC=CC(=C2C=C1)Br)CC(=O)OC>>BrC1=C2CCN3C(C2=CC=C1)=CC(NCC3=O)=O | 5 |
NC(C(=O)N)C(=O)N.C(#N)C1=CC=[N+](C=C1)[O-]>CO[H].C[O-].[Na+].C(C)(=O)O>C(N)(=O)C=1N=C(NC1O)C1=CC=[N+](C=C1)[O-] | 3 |
C(C1=CC=CC=C1)(=O)Cl.Cl.COC([C@@H](N)CC(=O)OC)=O>O.ClCCl.C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)(=O)N[C@H](C(=O)OC)CC(=O)OC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C1=CC(=CC=C1C[C@H](C(=O)O)N)Cl>>N([C@H](CC1=CC=C(C=C1)Cl)C(=O)O)C(=O)OC(C)(C)C | 5 |
NC=1C=C(C(=NC1C#CC(C)(C)O)[C@H](CC1=CC(=CC(=C1)F)F)NC(OC(C)(C)C)=O)Br>CC#N.C=O.C(C)(=O)O.C(#N)[BH3-].[Na+]>BrC=1C(=NC(=C(C1)NC)C#CC(C)(C)O)[C@H](CC1=CC(=CC(=C1)F)F)NC(OC(C)(C)C)=O | 3 |
CN.C(C=C)C=1C(=C(C(=O)O)C=CC1OC)OCOC>C1CCCO1.Cl.C(=O)(C=1NC=CN1)C=1NC=CN1>C(C=C)C1=C(C=CC=2C(N(C(OC21)=O)C)=O)OC | 3 |
FC1=C(C=C(C=C1)C(C)OC)[N+](=O)[O-]>>COC(C)C1=CC(=C(N)C=C1)[N+](=O)[O-] | 5 |
C(C)(C)(C)OC(N[C@@H](CC)C1=NC2=CC=CC(=C2C(N1C1=CC=CC=C1)=O)F)=O>>N[C@@H](CC)C1=NC2=CC=CC(=C2C(N1C1=CC=CC=C1)=O)F | 5 |
C(C1=CC=CC=C1)N1N=C(C2=C1N=CC=1C=C(C(=CC21)OC)Br)C2CC2>>C(C1=CC=CC=C1)N1N=C(C2=C1N=CC=1C=C(C(=CC21)OC)B2OC(C(O2)(C)C)(C)C)C2CC2 | 5 |
COC(CC(OC)OC)OC.NC1=C(N=C(N1)C(=O)OCC)C1=CC(=CC=C1)Br>>BrC=1C=C(C=CC1)C=1N=C(N2C1N=CC=C2)C(=O)OCC | 5 |
[OH:1][C:2]([CH:4]([C:6]1[CH:15]=[CH:14][C:9]([CH2:10][CH:11]([CH3:13])[CH3:12])=[CH:8][CH:7]=1)[CH3:5])=[O:3].OC1C2N=N[NH:22]C=2C=CC=1.C1CCC(N=C=NC2CCCCC2)CC1.O[C:42]1[CH:47]=[CH:46][C:45]([C:48]2[S:52]SC(=S)C=2)=[CH:44][CH:43]=1>CN(C)C=O.C(OCC)(=O)C>[CH2:10]([C:9]1[CH:8]=[CH:7][C:6]([CH:4]([CH3:5])[C:2]([O:1][C:42]2[... | 1 |
C(C)OC(C1=CC(C(=O)NC)=CC(=C1)[N+](=O)[O-])=O>>C(C)OC(C1=CC(=CC(=C1)[N+](=O)[O-])C1=NN=NN1C)=O | 5 |
N(=[N+]=[N-])C1=CC=C(C(=O)O)C=C1>CC#N.N(C)(C)C=O.OC1=CC=CC=2NN=NC21.C(CCC)N.CCN=C=NCCCN(C)C>N(=[N+]=[N-])C1=CC=C(C(=O)NCCCC)C=C1 | 3 |
Cl[CH2:2][C:3]1[NH:4][C:5](=[O:13])[C:6]2[CH2:12][O:11][CH2:10][CH2:9][C:7]=2[N:8]=1.[N-:14]=[N+:15]=[N-:16].[Na+]>CC(C)=O>[N:14]([CH2:2][C:3]1[NH:4][C:5](=[O:13])[C:6]2[CH2:12][O:11][CH2:10][CH2:9][C:7]=2[N:8]=1)=[N+:15]=[N-:16] | 1 |
IC1=CC=C(C=C1)O.ClC1=NC=CC(=N1)OC>>IC1=CC=C(OC2=NC=CC(=N2)OC)C=C1 | 5 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[C:13]([C:14]3[CH:15]=[C:16]4[C:20](=[CH:21][CH:22]=3)[N:19](COCC[Si](C)(C)C)[N:18]=[CH:17]4)=[CH:12][CH:11]=[CH:10][N:9]=2)=[N:6][CH:7]=1.FC(F)C1N=C(C2C(C3C=C4C(=CC=3)NN=C4)=CC=CN=2)C=CC=1>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[C:13]([C:14]3[CH:15]=[C:16]4[C:20](=[CH:21][CH:22]=3)[NH... | 2 |
C(N)(=O)C=1C=C2CCCN(C2=CC1)C1=NN(C2=NC(=CN=C21)N2CCC(CC2)(C)CNC(OC(C)(C)C)=O)C2OCCCC2>CO[H].Cl>NCC1(CCN(CC1)C1=CN=C2C(=N1)NN=C2N2CCCC1=CC(=CC=C21)C(=O)N)C | 3 |
BrCCCCBr.CC(C(=O)OC(C)(C)C)C>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>C(C)(C)(C)OC(C(CCCCBr)(C)C)=O | 3 |
[OH:1][C:2]1[C:11]([C:12]([OH:14])=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:15]([OH:17])=[O:16])[CH:8]=2)[CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[CH2:24](Cl)[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1.O>CN(C)C=O.CO>[CH2:24]([O:1][C:2]1[C:11]([C:12]([O:14][CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)=[O... | 1 |
C(#N)[C@@H]1[C@]2(C)[C@@H]([C@@H]3[C@H]1C3)[C@@H]3CC=C1C[C@H](CC[C@]1(C)[C@H]3CC2)O>>C(#N)[C@@H]1[C@]2(C)[C@@H]([C@@H]3[C@H]1C3)[C@@H]3CCC1=CC(CC[C@]1(C)[C@H]3CC2)=O | 5 |
[N+]1(=C(C(=CC=C1)C(=O)OC)C(=O)OC)[O-]>P(=O)(Cl)(Cl)Cl>ClC1=CC=C(C(=N1)C(=O)OC)C(=O)OC | 3 |
[NH:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10](=O)[CH2:11][C:12]([O:14]CC)=O)=[CH:9][C:4]=2[N:3]=[N:2]1.[N:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[C:24]1[C:25]([NH2:30])=[N:26][NH:27][C:28]=1[NH2:29].CC1C=CC(S(O)(=O)=O)=CC=1>CCCCO>[NH2:30][C:25]1[C:24]([C:19]2[CH:20]=[CH:21][CH:22]=[CH:23][N:18]=2)=[C:28]2[NH:29][C:10]([C:8... | 2 |
BrC=1C2=C(SC1C(C(=O)O)O)C=CC=C2C>S(O)(O)(=O)=O.CO[H]>BrC=1C2=C(SC1C(C(=O)OC)O)C=CC=C2C | 3 |
COC(CC=1C(=NC=NC1Cl)Cl)=O>>ClC1=NC=NC(=C1CCO)Cl | 5 |
S(Cl)([Cl:3])=O.[CH:5]([N:7]1[CH2:15][CH2:14][CH:10]([C:11](O)=[O:12])[CH2:9][CH2:8]1)=[O:6].C(OC(=O)C)(=O)C>>[CH:5]([N:7]1[CH2:15][CH2:14][CH:10]([C:11]([Cl:3])=[O:12])[CH2:9][CH2:8]1)=[O:6] | 1 |
ClC=1C(=C(C=CC1)S(=O)(=O)Cl)C.NC=1C=CC2=C(C=CS2)C1>>S1C2=C(C=C1)C=C(C=C2)NS(=O)(=O)C2=C(C(=CC=C2)Cl)C | 5 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)N1C(N(C=2C1=NC=CC2)C2CC2)=O>CCO[H].[HH].[Pd]>C1(CC1)N1C(N(C2=NC=CC=C21)C2=CC=C(C=C2)O)=O | 3 |
NC1=NN(C(=C1)C)C.ClC1=NC=C(C(=N1)N(C1CCN(CC1)C1=NC=C(C#N)C=C1)C)Cl>C(=O)(C(F)(F)F)O.O1CCOCC1>ClC=1C(=NC(=NC1)NC1=NN(C(=C1)C)C)N(C1CCN(CC1)C1=NC=C(C#N)C=C1)C | 3 |
[N:1]1([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:17]=[CH:16][C:15](O)=[CH:14][CH:13]=2)[CH:5]=[CH:4][N:3]=[CH:2]1.[C:19](=[O:22])([O-])[O-].[K+].[K+].[CH2:25](O)[CH3:26]>>[N:1]1([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:17]=[CH:16][C:15]([O:22][CH2:19][CH2:16][CH2:17][CH2:12][CH2:13][CH2:14][CH2:1... | 1 |
CN(C(C)C\C=C\C=1C=NC=C(C1)OCC)C(=O)OC(C)(C)C>>CNC(C)C\C=C\C=1C=NC=C(C1)OCC | 5 |
Cl[C:2]1[N:7]=[C:6]([NH:8][CH3:9])[N:5]=[C:4]([N:10]2[C@H:15]([CH3:16])[CH2:14][O:13][C@H:12]([CH2:17][OH:18])[CH2:11]2)[CH:3]=1.[C:19]([C:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][C:22]=1[F:30])#[N:20]>O1CCOCC1.C([O-])(O)=O.[Na+].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... | 1 |
CI.FC1=C(C(=O)O)C=C(C=C1F)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC(C1=C(C(=CC(=C1)OC)F)F)=O | 3 |
[O:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[C:9]([O:10][CH2:11][CH2:12][C:13]#[N:14])[C:4]=2[CH:3]=C1.C([OH:17])C>>[CH:3]([C:4]1[C:5]([OH:1])=[CH:6][CH:7]=[CH:8][C:9]=1[O:10][CH2:11][CH2:12][C:13]#[N:14])=[O:17] | 1 |
Cl.Cl.[Cl:3][C:4]1[C:5]([N:10]2[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)=[N:6][CH:7]=[CH:8][N:9]=1.[CH3:16][N:17]1[C:21]([CH3:22])=[C:20]([CH:23]=O)[C:19]([CH3:25])=[N:18]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)([O-])O.[Na+]>O1CCCC1>[Cl:3][C:4]1[C:5]([N:10]2[CH2:11][CH2:12][N:13]([CH2:23][C:20]3[C:19]([CH3:25])=[N:... | 1 |
[CH3:1][C:2]1[C:3]([C:7]2[N:11]([S:12]([C:15]3[CH:16]=[N:17][CH:18]=[CH:19][CH:20]=3)(=[O:14])=[O:13])[CH:10]=[C:9]([CH2:21][N:22](C)[C:23](=O)OC(C)(C)C)[CH:8]=2)=[CH:4][S:5][CH:6]=1.[C:31](=[O:34])([O-:33])O.[Na+].F[C:37](F)(F)[C:38]([OH:40])=[O:39]>>[C:38]([OH:40])(=[O:39])/[CH:37]=[CH:1]/[C:31]([OH:33])=[O:34].[CH3:... | 1 |
ClC1=C(C=CC(=C1)NC1=C(C=C(C=C1)F)F)C(=O)C1=C(C=CC(=C1)C=1N=NN(C1)CCOC1OCCCC1)C>>ClC1=C(C=CC(=C1)NC1=C(C=C(C=C1)F)F)C(=O)C1=C(C=CC(=C1)C=1N=NN(C1)CCO)C | 5 |
[C:1]1(=O)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4]([CH:11]=[C:12]([C:22]2[CH:27]=[CH:26][C:25]([N:28]([CH3:30])[CH3:29])=[CH:24][CH:23]=2)[C:13]2[CH:18]=[CH:17][C:16]([N:19]([CH3:21])[CH3:20])=[CH:15][CH:14]=2)=[CH:3][C:2]1=[O:31].Cl.[NH2:34][OH:35]>C(O)C>[N:34]([C:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C... | 1 |
[C:1]([C:3]1[N:7]2[CH2:8][CH2:9][NH:10][CH2:11][C:6]2=[C:5]([C:12]([NH2:14])=[O:13])[C:4]=1[C:15]1[CH:20]=[CH:19][CH:18]=[C:17]([F:21])[CH:16]=1)#[N:2].[C:22]([N:26]=[C:27]=[O:28])([CH3:25])([CH3:24])[CH3:23]>>[C:1]([C:3]1[N:7]2[CH2:8][CH2:9][N:10]([C:27]([NH:26][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:28])[CH2:11][C:6]2... | 1 |
O.NC1=NN=NN1.CC1=CC=C2C=CC=NC2=C1C(=O)O>O.C(Cl)(Cl)(Cl)[H].ClS(Cl)=O.c1ccncc1>CC1=CC=C2C=CC=NC2=C1C(NC1=NN=NN1)=O | 3 |
[Na+].C1(=CC=CC=C1)S(=O)[O-].BrC1=C(C=NC=C1)C=O>[Cu]I.CN1C(CCC1)=O>C1(=CC=CC=C1)S(=O)(=O)C1=C(C=NC=C1)C=O | 3 |
C1(CCCCC1)I.COC1=C(C(=O)O)C=C(C=C1)C(F)(F)F>>OC1=C(C(=O)O)C=C(C=C1)C(F)(F)F | 5 |
NC1=NC(=CC(=N1)Cl)Cl.FC(C=1C=C(C=CC1CN1CCN(CC1)C)NC(=O)N1C2=C(CCCC1)C=C(C=C2)O)(F)F>O.[OH-].[Na+].CC(=O)C.CN1C(N(CC1)C)=O>FC(C=1C=C(C=CC1CN1CCN(CC1)C)NC(=O)N1C2=C(CCCC1)C=C(C=C2)OC2=NC(=NC(=C2)Cl)N)(F)F | 3 |
C(C)OC(=O)C1(CC2=CC=CC=C2C1)NC(=O)C1=C(C=NC=C1)F>>C(C)OC(=O)C1(CC2=CC=CC=C2C1)NC(=O)C1=C(C=NC=C1)N1CCCCC1 | 5 |
BrC1=C(C=CC=C1)F.C(C)(C)(C)OC(=O)N1N=C(C2=CC=C(C=C12)N)C1=CC=CC=C1>C1CCCO1.ClCCl.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].c1ccc(cc1)P(c2ccccc2)c3ccc4ccccc4c3-c5c(ccc6ccccc56)P(c7ccccc7)c8ccccc8>C(C)(C)(C)OC(=O)N1N=C(C2=CC=C(C=C12)NC1=C(C=CC=C1)F)C1=CC=CC=C1 | 3 |
C(C)(C)(C)SC=1C(=C(C=CC1)C1=NC=CN=C1)Cl>C1(=CC=CC=C1)C.O.[Al](Cl)(Cl)Cl>ClC1=C(C=CC=C1C1=NC=CN=C1)S | 3 |
[N+](=O)([O-])C1=C(SC(=C1)C(=O)OC)C(=O)OC>O.[Zn].C(C)(=O)O>NC1=C(SC(=C1)C(=O)OC)C(=O)OC | 3 |
C1(=CCCCC1)C1=C(C=CC(=C1)C(F)(F)F)OCC1=CC=CC=C1>>C1(=CC=CC=C1)COC1=C(C=C(C=C1)C(F)(F)F)C12CCCCC2O1 | 5 |
C(C)(C)(C)OC(=O)NCCCBr.N(=[N+]=[N-])C[C@H]1CCC(N1)=O>N(C)(C)C=O.[H-].[Na+]>N(=[N+]=[N-])C[C@@H]1N(C(CC1)=O)CCCNC(OC(C)(C)C)=O | 3 |
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].C(CC(=O)Cl)(=O)Cl>>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-].C(CC(=O)O)(=O)O | 5 |
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