smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC=1C=C(CO)C=CC1OC.O1C[C@H]1CC>N(C)(C)C=O.[H-].[Na+].C(O)([O-])=O.[Na+]>COC=1C=C(COC[C@@H](CC)O)C=CC1OC | 3 |
C1(CCCCC1)/C=C/B(O)O.C(CCC)OC(=O)NCC1CCN(CC1)C1=C(C=NN1C)NC(=O)C=1N=C(SC1NC(OC(C)(C)C)=O)Br>O.C([O-])([O-])=O.[Na+].[Na+].COCCOC.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(CCC)OC(=O)NCC1CCN(CC1)C1=C(C=NN1C)NC(=O)C=1N=C(SC1NC(OC(C)(C)C)=O)\C=C\C1CCCCC1 | 3 |
[C:1]([OH:20])(=[O:19])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18].CC(C)C.NC(N)=O>ClCCCl>[C:1]1(=[O:20])[O:19][CH:4]([CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[CH2:3][C... | 1 |
C(OC(=O)NC(=NC(OC(C)(C)C)=O)NCCCCC(NC1C=C(C(F)(F)F)[CH:20]=[C:19]([NH:27][C:28](=[O:48])[NH:29][C:30]2[CH:35]=[CH:34][C:33]([O:36][C:37]3[CH:42]=[C:41]([C:43]([F:46])([F:45])[F:44])[CH:40]=[C:39]([NH2:47])[CH:38]=3)=[CH:32][CH:31]=2)[C:18]=1[S:49][CH2:50][CH2:51][NH:52]C(OC(C)(C)C)=O)=O)(C)(C)C.[NH2:69][C:70]1[CH:75]=[... | 2 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]([C:22]2[CH:27]=[CH:26][C:25]([O:28][CH3:29])=[CH:24][CH:23]=2)[NH:10][C:11]([C:13]2[C:14]([OH:21])=[N:15][C:16]([CH2:19][OH:20])=[N:17][CH:18]=2)=[O:12])=[CH:5][CH:4]=1>C(Cl)Cl>[CH3:29][O:28][C:25]1[CH:26]=[CH:27][C:22]([CH:9]([C:6]2[CH:5]=[CH:4][C:3]([O:2][CH3:1])=[CH:8][CH:... | 1 |
[O:1]=[C:2]1[C:11]2[CH:10]=[C:9]([C:12]([OH:14])=[O:13])[CH:8]=[CH:7][C:6]=2[N:5]=[C:4]2[CH2:15][CH2:16][CH2:17][N:3]12.[CH3:18][C:19]1[CH:26]=[CH:25][CH:24]=[CH:23][C:20]=1[CH:21]=O.C[O-].[Na+].Cl>CO>[CH3:18][C:19]1[CH:26]=[CH:25][CH:24]=[CH:23][C:20]=1[CH:21]=[C:15]1[C:4]2=[N:5][C:6]3[CH:7]=[CH:8][C:9]([C:12]([OH:14]... | 1 |
OC1(CCN(CC12CCCC2)C(=O)OC(C)(C)C)CN2C=NC(=CC2=O)C2=CC=CC=C2>CO[H].ClCCl.C(=O)(C(F)(F)F)O>OC1(CCNCC12CCCC2)CN2C=NC(=CC2=O)C2=CC=CC=C2 | 3 |
COC(=O)[C:4]1[CH:9]=[CH:8][C:7]([NH:10][C:11](=[O:31])[CH2:12][S:13][CH:14]2[C:18]([CH3:19])=[C:17]([CH3:20])[C:16](=[O:21])[N:15]2[CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)=[N:6][CH:5]=1.C1C=CC2N(O)N=NC=2C=1.NC1C=CC=CN=1.C(N(CC)CC)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>CC#... | 1 |
FC(C=1C=C(C=C(C1)F)C1=C(C=CC(=C1)OC)F)F>S(O)(O)(=O)=O.ClCCl.C(C)(=O)O.IN1C(CCC1=O)=O>FC(C=1C=C(C=C(C1)F)C1=C(C=C(C(=C1)OC)I)F)F | 3 |
[CH3:1][O:2][C:3]1[CH:39]=[CH:38][C:6]([C:7]([C:9]2[CH:37]=[CH:36][C:12]3[N:13]([CH2:17][CH2:18][O:19][C:20]4[CH:35]=[CH:34][C:23]([CH2:24][CH:25]([C:30]([O:32][CH3:33])=[O:31])[C:26]([O:28][CH3:29])=[O:27])=[CH:22][CH:21]=4)[C:14](=[O:16])[S:15][C:11]=3[CH:10]=2)=O)=[CH:5][CH:4]=1>CO>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:... | 1 |
BrC=1SC2=C(N1)C=CC=C2C(=O)O>C1CCCO1.CCN(CC)CC.C(C)(=O)OCC.CC(C)(C)O.N(=[N+]=[N-])[Si](C)(C)C.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>BrC=1SC2=C(N1)C=CC=C2NC(OC(C)(C)C)=O | 3 |
[OH:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]([CH3:12])[C:9]([OH:11])=[O:10].[OH-].[K+].CO.[N+:17]([C:20]1[CH:29]=[CH:28][C:23]([O:24][CH2:25][CH2:26]Br)=[CH:22][CH:21]=1)([O-:19])=[O:18]>CN(C)C=O>[N+:17]([C:20]1[CH:29]=[CH:28][C:23]([O:24][CH2:25][CH2:26][O:1][C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=2[CH:8]([CH3:12... | 1 |
C(=O)OC1=C(C=C(C=C1Cl)Cl)Cl.C(C1=CC=CC=C1)OC1=C(C(=O)NC)C=C(C=N1)Br>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1>C(C1=CC=CC=C1)OC1=NC=C(C(=O)OC2=C(C=C(C=C2Cl)Cl)Cl)C=C1C(NC)=O | 3 |
C[Si]([C:5]#[N:6])(C)C.[CH3:7][O:8][C:9]1[CH:17]=[C:16]2[C:12]([CH2:13][CH2:14][C:15]2=[O:18])=[CH:11][CH:10]=1.C1(C)C=CC=CC=1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>CCOCC.[I-].[Zn+2].[I-]>[OH:18][C:15]1([CH2:5][NH2:6])[C:16]2[C:12](=[CH:11][CH:10]=[C:9]([O:8][CH3:7])[CH:17]=2)[CH2:13][CH2:14]1 | 1 |
C(C1=CC=CC=C1)N1CC(C(CC1)=O)(CC)CC>CO[H].C(#N)[BH3-].[Na+].C(C)(=O)[O-].[NH4+]>NC1C(CN(CC1)CC1=CC=CC=C1)(CC)CC | 3 |
[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[C:4]([CH2:11][C:12]([OH:14])=[O:13])[CH:3]=1.C(Cl)(=O)C>>[Br:1][C:2]1[CH:3]=[C:4]2[C:5](=[CH:9][CH:10]=1)[C:6](=[O:8])[O:14][C:12](=[O:13])[CH2:11]2 | 1 |
O.[NH2:2][CH2:3][C:4]1[CH:32]=[CH:31][C:7]2[N:8]([CH2:26][CH2:27][CH:28]([CH3:30])[CH3:29])[C:9]([CH2:11][N:12]3[C:21]4[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=4)[CH2:15][N:14]([CH:22]4[CH2:24][CH2:23]4)[C:13]3=[O:25])=[N:10][C:6]=2[CH:5]=1>CO>[NH2:2][CH2:3][C:4]1[CH:32]=[CH:31][C:7]2[N:8]([CH2:26][CH2:27][CH:28]([CH3:29]... | 2 |
CC=1C=C(OC1C)C(O)C1=NC=C(C=C1)C>>CC=1C=C(OC1C)C(=O)C1=NC=C(C=C1)C | 5 |
Cl.[CH:2]([NH:5][NH2:6])([CH3:4])[CH3:3].C(O)(=O)C.[CH:11](=O)[C:12]([CH3:14])=[O:13]>O>[CH:2]([NH:5][N:6]=[CH:11][C:12](=[O:13])[CH3:14])([CH3:4])[CH3:3] | 1 |
C(C=1C(S)=CC=CC1)(=O)OC.C(#N)C=1C=C(OCC(=O)OC(C)(C)C)C=CC1>>O=C1N=C(SC2=C1C=CC=C2)C=2C=C(OCC(=O)OC(C)(C)C)C=CC2 | 5 |
BrC1=C(C=C(C=C1)S(=O)(=O)NC1=C(C=CC(=C1)[N+](=O)[O-])Cl)F>>NC=1C=CC(=C(C1)NS(=O)(=O)C1=CC(=C(C=C1)Br)F)Cl | 5 |
BrC=1C=C(COCC2(CCN(CC2)C(=O)OC(C)(C)C)C=2C=NC=CC2)C=C(C1)C(F)(F)F>>BrC=1C=C(COCC2(CCN(CC2)C)C=2C=NC=CC2)C=C(C1)C(F)(F)F | 5 |
[NH2:1][C:2]1[N:6]([CH:7]2[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8]2)[N:5]=[CH:4][C:3]=1[C:13]([O:15]CC)=O.[N:18]1([C:24]#[N:25])[CH2:23][CH2:22][O:21][CH2:20][CH2:19]1.[H-].[Na+].Cl>O.O1CCCC1>[CH:7]1([N:6]2[C:2]3[NH:1][C:24]([N:18]4[CH2:23][CH2:22][O:21][CH2:20][CH2:19]4)=[N:25][C:13](=[O:15])[C:3]=3[CH:4]=[N:5]2)[CH2:8]... | 2 |
C(C)[O+](CC)[B-](F)(F)F.BrC=1C=CC(=C(OCCOC2CC(C2)C(=O)OC)C1)C#N.NC1=C(C=CC=C1Cl)C(C)O>>BrC=1C=CC(=C(OCCOC2CC(C2)C(=O)OC)C1)C1=NC2=C(C=CC=C2C(N1)C)Cl | 5 |
[CH3:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[CH:4][C:3]=1[B:11]1[O:15][C:14]([CH3:17])([CH3:16])[C:13]([CH3:19])([CH3:18])[O:12]1.CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[CH3:53][N:54]1[C:58]([NH2:59])=[C:57]([CH3:60])[CH:56]=[N:55]1>CN(C=O)C>[CH3:53][N:54]1[C:58]([NH:59][C:6](=[O:8... | 2 |
[CH:1]1([CH2:7][N:8]2[CH2:12][CH:11]([CH2:13]OS(C3C=CC(C)=CC=3)(=O)=O)[O:10][C:9]2=[O:25])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[C:26]1([CH:32]([N:39]2[CH2:44][CH2:43][NH:42][CH2:41][CH2:40]2)[C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=2)[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1.C(N(CC)CC)C>O1CCCC1.ClCCl>[CH:32]([N:39]1[... | 2 |
C(#C)C1(CC1)C.Cl\C(\C(=O)OCC)=N/O>C(C)OCC.CCN(CC)CC>C(C)OC(=O)C1=NOC(=C1)C1(CC1)C | 3 |
C(C)N1N=C(C=C1O)C1=CC=CC=C1>>C(C)N1N=C(C=C1OS(=O)(=O)C(F)(F)F)C1=CC=CC=C1 | 5 |
BrC=1C(=NC=C(N1)Br)N.CN1N=CC(=C1)O>O.C([O-])([O-])=O.[K+].[K+].CS(=O)C>BrC=1N=C(C(=NC1)N)OC=1C=NN(C1)C | 3 |
COC1=C(C(=NC=C1C)CN1N=C2C=3C(CC(C3CSN=C2N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=O)=N1)C>>COC1=C(C(=NC=C1C)CN1N=C2C=3C(CC(C3CSN=C2N)N)=N1)C | 5 |
FC=1C=C(C=C(C1)F)B(O)O.C(C)OP(=O)(OCC)OCC1=CC(=NO1)C(=O)OCC>C1(=CC=CC=C1)C.c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[K+].[K+]>FC=1C=C(CC2=CC(=NO2)C(=O)OCC)C=C(C1)F | 3 |
FC1=C(C=CC(=C1)OC(F)(F)F)C1=CC(=CC=2N(C=NC21)C)C(=O)O>CCN(CC)CC.CC(C)(C)O.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>C(C)(C)(C)OC(NC=1C=C(C2=C(N(C=N2)C)C1)C1=C(C=C(C=C1)OC(F)(F)F)F)=O | 3 |
C(OCC[Si](C)(C)C)Cl.COC(C1=C(C=CC=C1)C(C1=CC=C(C=C1)O)=O)=O>CC#N.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>COC(C1=C(C=CC=C1)C(C1=CC=C(C=C1)OCOCC[Si](C)(C)C)=O)=O | 3 |
C[Si](C)(C)Cl.ClC=1C=C(C=CC1OC(C)C)C=1SC(=NN1)C1=C(C(=CC=C1)\C=C\OC)C>>ClC=1C=C(C=CC1OC(C)C)C1=NN=C(S1)C=1C(=C(C=CC1)CC=O)C | 5 |
BrCC(=O)OC(C)(C)C.C(C)OCCOCCOC1=CC=C(C=C1)CCC[C@@H](C(=O)OC)N1CCNCCNCCNCC1>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C)OCCOCCOC1=CC=C(C=C1)CCC[C@@H](C(=O)OC)N1CCN(CCN(CCN(CC1)CC(OC(C)(C)C)=O)CC(OC(C)(C)C)=O)CC(=O)OC(C)(C)C | 3 |
[NH2:1][C:2]1[O:6][C:5]([C:7](=[O:10])[CH2:8][CH3:9])=[N:4][N:3]=1.Br[CH2:12][C:13]1[CH:22]=[C:21]2[C:16]([C:17]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)=[CH:18][C:19]([C:23]#[N:24])=[N:20]2)=[CH:15][CH:14]=1.C(N(CC)C(C)C)(C)C>CN(C=O)C>[C:25]1([C:17]2[C:16]3[C:21](=[CH:22][C:13]([CH2:12][NH:1][C:2]4[O:6][C:5]([C... | 2 |
FC(F)(F)S(O[C:7]1[CH:12]=[CH:11][C:10]([CH:13]2[O:17][CH2:16][CH2:15][O:14]2)=[CH:9][C:8]=1[N+:18]([O-:20])=[O:19])(=O)=O.[CH3:23][S-:24].[Na+].O>C(O)C>[CH3:23][S:24][C:7]1[CH:12]=[CH:11][C:10]([CH:13]2[O:14][CH2:15][CH2:16][O:17]2)=[CH:9][C:8]=1[N+:18]([O-:20])=[O:19] | 2 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([S:10][CH2:11][CH3:12])=[C:6]([CH2:8][NH2:9])[CH:7]=1.[NH2:13][C:14]1[CH:22]=[CH:21][C:20]([C:23]([F:26])([F:25])[F:24])=[CH:19][C:15]=1[C:16](O)=[O:17]>CN(C=O)C>[NH2:13][C:14]1[CH:22]=[CH:21][C:20]([C:23]([F:24])([F:25])[F:26])=[CH:19][C:15]=1[C:16]([NH:9][CH2:8][C:6]1[CH:7]=[C:2]([Cl:1]... | 2 |
COC(CC1=C(C=CC=C1)C#CC1=NC(=NC=C1C(F)(F)F)NC1=CC=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=C1)=O>>COC(CC1=C(CCC2=NC(=NC=C2C(F)(F)F)NC2=CC=C(CN3CCN(CC3)C(=O)OC(C)(C)C)C=C2)C=CC=C1)=O | 5 |
[CH:1]([C:4]1[CH:5]=[CH:6][CH:7]=[C:8]2[C:12]=1[CH2:11][CH:10]=[CH:9]2)([CH3:3])[CH3:2].[Br:13]N1C(=O)CCC1=O.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>CS(C)=O.C(OCC)C.O>[CH:1]([C:4]1[CH:5]=[CH:6][CH:7]=[C:8]2[C:12]=1[CH2:11][C:10]([Br:13])=[CH:9]2)([CH3:3])[CH3:2] | 1 |
[CH:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]1[CH2:14][CH2:13][N:12]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:11][CH:10]=1)=[O:2].C(O)C1C=CC=CC=1>[Pd].CCOC(C)=O>[OH:2][CH2:1][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[CH:9]1[CH2:10][CH2:11][N:12]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O... | 1 |
ClC1=NC=C(C=N1)F.C(C)(C)(C)OC(=O)N1CC(C1)O>CC(C)(C)[O-].[K+].C1CCCO1.C(C)OCC.Cl>Cl.N1CC(C1)OC1=NC=C(C=N1)F | 3 |
[N+](=O)([O-])C1=C(C=CC=C1)S(=O)(=O)NCC(=O)N.C(C)(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)COC(C)=O)OC1=NNC(=C1CC1=C(C=C(C=C1)OCCCO)C)C(C)C>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC>C(C)(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)COC(C)=O)OC1=NNC(=C1CC1=C(C=C(C=C1)OCCCN(CC(N)=O... | 3 |
FC1=CC=C(C=C1)C(=O)C=1C=C2C=CC(=NC2=CC1)N[C@@H]1CCC2=CC=CC=C12>CCO[H].C([O-])([O-])=O.[Na+].[Na+].Cl.NO>FC1=CC=C(C=C1)C(=NO)C=1C=C2C=CC(=NC2=CC1)N[C@@H]1CCC2=CC=CC=C12 | 3 |
[Mg].[Cl:2][C:3]1[CH:4]=[C:5](Br)[CH:6]=[CH:7][CH:8]=1.O1CCCC1.[OH:15][C:16]1[CH:21]=[CH:20][C:19]([C:22](=[O:25])[CH2:23][CH3:24])=[CH:18][CH:17]=1>C(O)(=O)C>[Cl:2][C:3]1[CH:4]=[C:5]([CH:6]=[CH:7][CH:8]=1)[C:22]([CH2:23][CH3:24])([OH:25])[C:19]1[CH:18]=[CH:17][C:16]([OH:15])=[CH:21][CH:20]=1 | 1 |
CN1C(=CC(=C1)C1=CC=CC=C1)C>ClCCl.C(C(=O)Cl)(=O)Cl>CN1C(=C(C=C1C)C1=CC=CC=C1)C(C(=O)Cl)=O | 3 |
N1=C2C(=CC=C1)CCC2CC(=O)OCC>O.CO[H].[OH-].[Na+]>N1=C2C(=CC=C1)CCC2CC(=O)O | 3 |
C(C)OC(=O)C=1C(=NC(=NC1C)NC1CC2=CC=C(C=C2CC1)OC)C>ClCCl.B(Br)(Br)Br.O[Li].O>OC=1C=C2CCC(CC2=CC1)NC1=NC(=C(C(=N1)C)C(=O)O)C | 3 |
C(C)(C)(C)[Si](C)(C)Cl.NC=1NC(C2=C(N1)N(C(S2)=O)[C@@H]2O[C@@H](C[C@H]2O)CO)=O>>NC=1NC(C2=C(N1)N(C(S2)=O)[C@@H]2O[C@@H](C[C@H]2O)CO[Si](C)(C)C(C)(C)C)=O | 5 |
COC(=O)C1=NC(=CC=C1Br)Cl>ClCCl.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.OO.NC(=O)N>BrC1=C([N+](=C(C=C1)Cl)[O-])C(=O)O | 3 |
C([C:9]1[C:14]([OH:15])=[CH:13][N:12]=[C:11]([CH2:16][CH:17]([NH:19][CH:20]([CH3:22])[CH3:21])[CH3:18])[C:10]=1C(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1.[ClH:31]>>[ClH:31].[ClH:31].[CH:20]([NH:19][CH:17]([CH3:18])[CH2:16][C:11]1[CH:10]=[CH:9][C:14]([OH:15])=[CH:13][N:12]=1)([CH3:22])[CH3:21] | 1 |
N(=[N+]=[N-])CCC[C@]1([C@H]([C@H]2[C@H](N3C(=NC(C(=C3)C)=O)O2)O1)OCC1=CC=CC=C1)COCC1=CC=CC=C1>O.c3c(P(c1ccccc1)c2ccccc2)cccc3.COCCOC>NCCC[C@]1([C@H]([C@H]2[C@H](N3C(=NC(C(=C3)C)=O)O2)O1)OCC1=CC=CC=C1)COCC1=CC=CC=C1 | 3 |
BrC=1C=C(C=NC1)NC(C#N)C1=CSC=C1>>BrC=1C=C(C=NC1)NC(C(=O)N)C1=CSC=C1 | 5 |
BrC(C(=O)OCC)CBr.CC=1C=C(C(O)=CC1C)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>CC1=CC2=C(OC(CO2)C(=O)OCC)C=C1C | 3 |
N1CCNCC1.C1(=CC=CC=C1)S(=O)(=O)C1=CC=C(C2=CC=CC=C12)Br>>CS(=O)(=O)O.C1(=CC=CC=C1)S(=O)(=O)C1=CC=C(C2=CC=CC=C12)N1CCNCC1 | 5 |
[CH2:1]([N:5]1[CH:9]=[C:8]([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][C:11]=2[Cl:17])[N:7]=[C:6]1[C@@H:18]([NH:27][C:28]([CH:30]1[CH2:35][CH2:34][CH:33]([C:36]([CH3:39])([CH3:38])[CH3:37])[CH2:32][CH2:31]1)=[O:29])[CH2:19][C:20]1[CH:25]=[CH:24][C:23]([OH:26])=[CH:22][CH:21]=1)[CH2:2][CH2:3][CH3:4].Br[CH2:41][C:42]1[... | 2 |
O.[NH2:2][NH2:3].[CH3:4][O:5][C:6]1[CH:15]=[C:14]2[C:9]([C:10]([CH2:16][C:17]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][N:20]=3)=O)=[CH:11][CH:12]=[N:13]2)=[CH:8][CH:7]=1.Cl>C(O)C>[CH3:4][O:5][C:6]1[CH:15]=[C:14]2[C:9]([C:10]([CH2:16][C:17](=[N:2][NH2:3])[C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][N:20]=3)=[CH:11][CH:12]=[N:13]2... | 2 |
ClC=1C=CC(=C(C1)B(O)O)OC.BrC1=CC(=C2C=CN=NC2=C1)OC>C([O-])([O-])=O.[Na+].[Na+].COCCOC.[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>ClC=1C=CC(=C(C1)C1=CC(=C2C=CN=NC2=C1)OC)OC | 3 |
CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C.OC(C)(C=C)CC\C=C(/C)\CCC=C(C)C.CC(=CCC/C(=C/CC/C(=C\C=O)/C)/C)C>[O].ClC1=CC=CC=C1.OC=1C=CC=C2C=CC=NC12.[NH4+].[O-][V](=O)=O>CC(=CCC/C(=C/CC/C(=C/C=O)/C)/C)C.CC(=CCC/C(=C/CC/C(=C\C=O)/C)/C)C | 3 |
NC=1OC=C(C1C#N)C1=CC=C(C=C1)Cl>C(C)(=O)OC(C)=O.C(=O)O>ClC1=CC=C(C=C1)C=1C(=C(OC1)NC=O)C#N | 3 |
C(C)(=O)Cl.NCCOC1=CC=C2C(=NC=NC2=C1)C1CCN(CC1)C(=O)C1=CC=C(C=C1)OC(F)(F)F>ClCCl.CCN(CC)CC>FC(OC1=CC=C(C(=O)N2CCC(CC2)C2=NC=NC3=CC(=CC=C23)OCCNC(C)=O)C=C1)(F)F | 3 |
COC(=O)N[C@@H](C(C)C)C(N1[C@H](C2NC(C3C=CC(C4C=CC5C(=CC=C(C6NC([C@@H]7CCCN7[C:48](=[O:61])[C@H:49]([NH:56][C:57]([O:59][CH3:60])=[O:58])[C:50]7[CH:55]=[CH:54][CH:53]=[CH:52][CH:51]=7)=NC=6)C=5)C=4)=CC=3)=CN=2)CC2(OCCO2)C1)=O.[O:66]=[C:67]([N:80]1[C@H:88]([C:89]2[NH:90][C:91]([C:94]3[CH:103]=[CH:102][C:101]4[C:96](=[CH:... | 1 |
ClC=1C(N(C=C(C1)[N+](=O)[O-])C)=O>[Fe].CCO[H].[Cl-].[NH4+]>NC=1C=C(C(N(C1)C)=O)Cl | 3 |
C(C#C)(=O)OCC.[I-].CC1=C(C=CC(=C1)OC(F)(F)F)C1=CN=[N+](C=C1)N>CC#N.C1CCC2=NCCCN2CC1>CC1=C(C=CC(=C1)OC(F)(F)F)C1=CC=2N(N=C1)N=CC2C(=O)OCC | 3 |
[SH-].[Na+].CC1(CC(=NO1)S(=O)(=O)CC)C.BrCC=1C(=NN(C1OC(F)F)C)C(F)(F)F>N(C)(C)C=O>FC(OC1=C(C(=NN1C)C(F)(F)F)CSC1=NOC(C1)(C)C)F | 3 |
CP(=O)(C)C=1C=CC=C2C(=CNC12)C1=NC(=NC=C1C(F)(F)F)N[C@@H]1[C@@H](CCC1)CNC(OC(C)(C)C)=O>ClCCl.Cl.O1CCOCC1>NC[C@@H]1[C@@H](CCC1)NC1=NC=C(C(=N1)C1=CNC2=C(C=CC=C12)P(C)(C)=O)C(F)(F)F | 3 |
NO.CN1[C@H](COC2=C(C1)C=CC(=C2)C(=O)OC)C2=CC=CC=C2>>ONC(=O)C1=CC2=C(CN([C@H](CO2)C2=CC=CC=C2)C)C=C1 | 5 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[N:12]3[CH:13]=[CH:14][CH:15]=[CH:16][C:11]3=[N:10][C:9]=2[C:17]2[CH:18]=[CH:19][C:20]([O:34][CH2:35][CH3:36])=[C:21]([CH:33]=2)[C:22]([NH:24][C:25]2[C:30]([F:31])=[CH:29][CH:28]=[CH:27][C:26]=2[F:32])=[O:23])[CH:5]=[CH:4][N:3]=1.[CH3:37][O:38][C:39]1[CH:45]=[C:44]([N:46]2[CH2:51][CH2:50][CH:4... | 1 |
C(C1=CC=CC=C1)N[C@@H](C1=CC=CC=C1)C.CC1([C@H]2CC[C@]13CS(=O)(=O)N4C3(C2)O4)C.C(\C=C\C)(=O)N1C[C@@H](CCC1)CC1=CC=C(C=C1)F>C1CCCO1.C(C)OCC.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC>C(C1=CC=CC=C1)N([C@@H]([C@H](C(=O)N1C[C@@H](CCC1)CC1=CC=C(C=C1)F)O)C)[C@H](C)C1=CC=CC=C1 | 3 |
C(C)N(O)CC.C(C)(C)C1=C(C(=CC=C1)C(C)C)N=C=NC1=C(C=CC=C1C(C)C)C(C)C>>C(C)(C)C1=C(C(=CC=C1)C(C)C)NC(ON(CC)CC)=NC1=C(C=CC=C1C(C)C)C(C)C | 5 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.BrC1=CC=C2C=C(C(OC2=C1)=O)C=1N=C2N(C=C(N=C2C)C)C1>CC#N.ClCCl.C([O-])([O-])=O.[K+].[K+]>CC=1N=C(C=2N(C1)C=C(N2)C=2C(OC1=CC(=CC=C1C2)C2=CCN(CC2)C(=O)OC(C)(C)C)=O)C | 3 |
[C-:1]#[N:2].[K+].[I:4][C:5]1[CH:6]=[C:7]([CH:10]=[CH:11][CH:12]=1)[CH2:8]Br>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.O.C(Cl)Cl>[I:4][C:5]1[CH:6]=[C:7]([CH2:8][C:1]#[N:2])[CH:10]=[CH:11][CH:12]=1 | 1 |
[C:1]1([C:7]([CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:16][N:17]([CH3:22])[N:18]=[CH:19][CH:20]=O.[O-]CC.[Na+].[Na]>C(O)C.C1(C)C=CC=CC=1.C(OCC)(=O)C>[CH3:16][N:17]([CH3:22])[N:18]=[CH:19][CH:20]=[C:9]([C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=1)[C:7]([C:1]1[... | 1 |
COC=1OC=CC1.[N+](=[N-])=C1C(N(C2=CC=CC=C12)C(=O)OC(C)(C)C)=O>CCCCCC.CCCCCC.CCCC(C)C.CCC(C)CC.C(C)(=O)[O-].[Rh+3].C(C)(=O)[O-].C(C)(=O)[O-]>COC(\C=C/C=C1C(N(C2=CC=CC=C12)C(=O)OC(C)(C)C)=O)=O | 3 |
[CH3:1][C:2]1([CH3:11])[C:6]([CH3:7])=[CH:5][CH2:4][CH:3]1[CH2:8][CH:9]=[O:10].[CH3:12][C:13](=[CH2:16])[CH2:14][OH:15]>CC1C=CC(S(O)(=O)=O)=CC=1.CCCCCCC>[CH3:3][C:2](=[CH2:1])[CH2:6][O:10][CH:9]([O:15][CH2:14][C:13]([CH3:12])=[CH2:16])[CH2:8][CH:3]1[CH2:4][CH:5]=[C:6]([CH3:7])[C:2]1([CH3:11])[CH3:1] | 1 |
I[Si](C)(C)C.FC1=CC=C(C=C1)C=1N=C(SC1C1=NC(=NC=C1)N[C@@H](C)C1=CC=CC=C1)C1CCN(CC1)C(=O)OCC>C(Cl)(Cl)(Cl)[H].Cl.C(CC)O>FC1=CC=C(C=C1)C=1N=C(SC1C1=NC(=NC=C1)N[C@@H](C)C1=CC=CC=C1)C1CCNCC1 | 3 |
[Cl:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([OH:13])=O)[CH:10]=2)[CH:7]=1.[CH3:14][S:15]([C:18]1[CH:19]=[C:20]2[C:25](=[CH:26][CH:27]=1)[N:24]([CH3:28])[NH:23][CH2:22][CH2:21]2)(=[O:17])=[O:16]>>[Cl:1][C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([C:11]([N:23]3[CH2:22][CH2:21][C:20]4[C:25](=[CH:26][CH:27]=[C:18]... | 2 |
ClC1=NC2=CC=CC=C2C(=C1N)NCC1CCOCC1>C1CCCO1.c1ccncc1.C(=O)(C=1NC=CN1)C=1NC=CN1>ClC1=NC=2C=CC=CC2C2=C1N=C(N2CC2CCOCC2)O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC1CCC(CC1)O>CC#N>C(C)(C)(C)OC(=O)N[C@@H]1CC[C@H](CC1)O | 3 |
C(C(C)(C)C)(=O)Cl.C(C)(=O)C=1C=C(C=CC1)NC(=O)N[C@H]1[C@H](CNCC1)CN1C[C@@H](CCC1)CC1=CC=C(C=C1)F>ClCCl.CCN(CC)CC>C(C)(=O)C=1C=C(C=CC1)NC(=O)N[C@H]1[C@@H](CN(CC1)C(C(C)(C)C)=O)CN1C[C@@H](CCC1)CC1=CC=C(C=C1)F | 3 |
C([O:8][C:9]1[CH:10]=[CH:11][C:12]([C:16]2[CH2:25][CH2:24][C:19]3([O:23][CH2:22][CH2:21][O:20]3)[CH2:18][CH:17]=2)=[C:13]([OH:15])[CH:14]=1)C1C=CC=CC=1.O1CCCC1.C(O)C>ClCCl.[Pd]>[O:20]1[C:19]2([CH2:24][CH2:25][CH:16]([C:12]3[CH:11]=[CH:10][C:9]([OH:8])=[CH:14][C:13]=3[OH:15])[CH2:17][CH2:18]2)[O:23][CH2:22][CH2:21]1 | 1 |
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C@:9]1([C@@H:12](O)[CH3:13])[CH2:11][O:10]1.[F:15][C:16]([F:33])([O:20][C:21]1[CH:26]=[CH:25][C:24]([N:27]2[CH:31]=[N:30][NH:29][C:28]2=[O:32])=[CH:23][CH:22]=1)[CH:17]([F:19])[F:18]>>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C@:9]1([O:10][CH2:11]1)[C@H:12]([N... | 1 |
ClCC=1N=C2N(C=C(C=C2)C2CC2)C1.ClC1=CC=2N(C=C1)C=NC2CNC(=O)C=2C=NNC2>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC1=CC=2N(C=C1)C=NC2CNC(=O)C=2C=NN(C2)CC=2N=C1N(C=C(C=C1)C1CC1)C2 | 3 |
C(C1=CC=CC=C1)S.ClC1=C(C=NN1C)C=1N=NN(N1)C>N(C)(C)C=O.[H-].[Na+]>C(C1=CC=CC=C1)SC1=C(C=NN1C)C=1N=NN(N1)C | 3 |
ClCC=1OC=CC1.ClC=1C=CC(=C(C(=O)NC=2SC(=CN2)C)C1)OC>N(C)(C)C=O.[H-].[Na+]>ClC=1C=CC(=C(C(=O)\N=C\2/SC(=CN2CC=2OC=CC2)C)C1)OC | 3 |
C(C(=O)C)CC(C)=O.ClC1=C(N)C=CC(=C1)F>>ClC1=C(C=CC(=C1)F)N1C(=CC=C1C)C | 5 |
[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:5]=[CH:4][C:3]=1[NH:12][C:13]1[CH:27]=[CH:26][C:16]([O:17][CH:18]([CH2:23][O:24][CH3:25])[C:19]([O:21][CH3:22])=[O:20])=[CH:15][CH:14]=1.[C:28](OCC)(OCC)(OCC)[CH3:29]>>[CH3:28][C:29]1[N:12]([C:13]2[CH:14]=[CH:15][C:16]([O:17][CH:18]([CH2:23][O:24][CH3:25])[C:19](... | 1 |
[F:1][C:2]([F:13])([F:12])[C:3]1[CH:4]=[C:5]([CH2:9][C:10]#[N:11])[CH:6]=[CH:7][CH:8]=1.I[CH3:15].[NH2-].[Na+].O>C1(C)C=CC=CC=1.ClCCl>[F:1][C:2]([F:12])([F:13])[C:3]1[CH:4]=[C:5]([CH:9]([CH3:15])[C:10]#[N:11])[CH:6]=[CH:7][CH:8]=1 | 1 |
[CH3:1][O:2][C:3]1[CH:12]=[CH:11][C:6]2[N:7]=[C:8]([CH3:10])[S:9][C:5]=2[CH:4]=1.[Se](=O)=[O:14]>O1CCOCC1>[CH3:1][O:2][C:3]1[CH:12]=[CH:11][C:6]2[N:7]=[C:8]([CH:10]=[O:14])[S:9][C:5]=2[CH:4]=1 | 1 |
C(CO)O.BrC1=CC=C2C(C(NC2=C1)=O)=O>>BrC1=CC=C2C3(C(NC2=C1)=O)OCCO3 | 5 |
C(O)C.[O:4]=[C:5]1[C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=2[N:9]2[CH:16]=[N:17][C:18]([C:19]([O:21][CH2:22][CH3:23])=[O:20])=[C:8]2[C@@H:7]2[CH2:24][CH2:25][CH2:26][N:6]12.[OH-].[Na+].[C:29](=[N:32]O)([NH2:31])[CH3:30]>O.Cl.CN(C)C=O>[CH3:30][C:29]1[N:32]=[C:19]([C:18]2[N:17]=[CH:16][N:9]3[C:10]4[CH:15]=[CH:14][CH:1... | 1 |
BrC=1C(=NC(=NC1)Cl)Cl>CC(C)(C)[O-].[K+].O.C1CCCO1>BrC=1C(=NC(=NC1)OC(C)(C)C)OC(C)(C)C | 3 |
ClC1=NC=NC(=C1)CF.FC(C1=CC=2C(=NC=C(C2)CN)N1)(F)F>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>FCC1=CC(=NC=N1)NCC=1C=C2C(=NC1)NC(=C2)C(F)(F)F | 3 |
C(C)(C)(C)OC(NC1C2CN(CC12)C1=CC2=C(N=CN=C2NC2=CC(=C(C=C2)OC=2C=NC=CC2)C)C=N1)=O>C(=O)(C(F)(F)F)O>NC1C2CN(CC12)C1=CC2=C(N=CN=C2NC2=CC(=C(C=C2)OC=2C=NC=CC2)C)C=N1 | 3 |
C[O:2][C:3](=[O:34])[C:4]1[CH:9]=[C:8]([C:10]#[N:11])[CH:7]=[CH:6][C:5]=1[CH:12]1[C:17]([C:18](=[O:20])[CH3:19])=[C:16]([CH3:21])[N:15]([C:22]2[CH:27]=[CH:26][CH:25]=[C:24]([C:28]([F:31])([F:30])[F:29])[CH:23]=2)[C:14](=[O:32])[N:13]1[CH3:33].[OH-].[Li+].O.Cl>O1CCOCC1>[C:18]([C:17]1[CH:12]([C:5]2[CH:6]=[CH:7][C:8]([C:1... | 1 |
C1(=CC=CC=C1)B(O)O.BrC=1C=C2/C(/C(NC2=CC1)=O)=N/C1=CC(=CC=C1)C(F)(F)F>ClCCl.CCN(CC)CC.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>BrC=1C=C2/C(/C(N(C2=CC1)C1=CC=CC=C1)=O)=N/C1=CC(=CC=C1)C(F)(F)F | 3 |
Br[C:2]1[N:3]=[C:4]([C@@H:12]2[CH2:16][CH2:15][CH2:14][N:13]2[C:17](=[O:20])[CH:18]=[CH2:19])[N:5]2[CH:10]=[CH:9][N:8]=[C:7]([CH3:11])[C:6]=12.[CH3:21][O:22][C:23]1[CH:28]=[CH:27][N:26]=[C:25]([NH:29][C:30](=[O:46])[C:31]2[CH:36]=[CH:35][C:34](B3OC(C)(C)C(C)(C)O3)=[CH:33][CH:32]=2)[CH:24]=1>>[C:17]([N:13]1[CH2:14][CH2:... | 2 |
F[C:2]1[CH:7]=[C:6]([OH:8])[CH:5]=[CH:4][C:3]=1[C:9](=O)[CH:10]([CH3:12])[CH3:11].C([O-])(=O)C.[Na+].Cl.Cl.[CH2:21]([NH:28][NH2:29])[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.O>C1(C)C(C)=CC=CC=1>[CH2:21]([N:28]1[C:2]2[C:3](=[CH:4][CH:5]=[C:6]([OH:8])[CH:7]=2)[C:9]([CH:10]([CH3:12])[CH3:11])=[N:29]1)[C:22]1[CH:27]=[... | 2 |
[CH3:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[N:16]=[C:15]3[N:10]([CH:11]=[C:12]([CH3:17])[CH:13]=[CH:14]3)[C:9]=2[CH2:18][C:19](N(C)C)=[O:20])=[CH:6][CH:7]=1.[OH-:24].[Na+]>Cl>[CH3:17][C:12]1[CH:13]=[CH:14][C:15]2[N:10]([C:9]([CH2:18][C:19]([OH:20])=[O:24])=[C:8]([C:5]3[CH:6]=[CH:7][C:2]([CH3:1])=[CH:3][CH:4]=3)[N:16]=2)[CH:... | 1 |
[H-].[Na+].[I:3][C:4]1[CH:9]=[CH:8][N:7]=[C:6]2[NH:10][N:11]=[CH:12][C:5]=12.C(N(CC)CC)C.[C:20]1([S:26](Cl)(=[O:28])=[O:27])[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1>C1COCC1.CN(C=O)C>[I:3][C:4]1[CH:9]=[CH:8][N:7]=[C:6]2[N:10]([S:26]([C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)(=[O:28])=[O:27])[N:11]=[CH:12][C:5]=12 | 1 |
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