smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Br[C:2]1[S:6][C:5]2[CH2:7][CH2:8][CH2:9][CH2:10][C:4]=2[C:3]=1[C:11]([NH:13][C:14]1[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][C:15]=1[SH:21])=[O:12].C(=O)([O-])[O-].[K+].[K+]>CS(C)=O>[CH3:20][C:17]1[CH:18]=[CH:19][C:14]2[NH:13][C:11](=[O:12])[C:3]3[C:4]4[CH2:10][CH2:9][CH2:8][CH2:7][C:5]=4[S:6][C:2]=3[S:21][C:15]=2[CH:16]... | 1 |
COCC1=CC=C(C=C1)Br>O.O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].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]>COCC1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C | 3 |
[C:1]1([Li])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:8][O:9][C:10]1[CH:11]=[C:12]([CH:15]=[C:16]([N+:20]([O-:22])=[O:21])[C:17]=1[O:18][CH3:19])[CH:13]=[O:14].S(=O)(=O)(O)O>O1CCCC1>[CH3:8][O:9][C:10]1[CH:11]=[C:12]([CH:15]=[C:16]([N+:20]([O-:22])=[O:21])[C:17]=1[O:18][CH3:19])[CH:13]([OH:14])[C:1]1[CH:6]=[CH:5][CH:4]=[C... | 1 |
COC=1C=C(C=CC1OC)[C@@]12CCN([C@H]2CC(CC1)=O)C.CC1=C(C(=O)OC(C2=C(C=CC=C2)C)=O)C=CC=C1>CC(C)(C)[O-].[K+].C1CCCO1>CC1=C(C(=O)OC=2CC[C@]3(CCN([C@H]3C2)C)C2=CC(=C(C=C2)OC)OC)C=CC=C1 | 3 |
CS(=O)(=O)Cl.CN1CCNCCC1.FC1=CC=2C3=C(N(C2C=C1)CC1=CC=C(C(=O)OC)C=C1)CCN(C3=O)CCO>>FC1=CC=2C3=C(N(C2C=C1)CC1=CC=C(C(=O)OC)C=C1)CCN(C3=O)CCN3CCN(CCC3)C | 5 |
BrC=1C=C2C=CC(=CC2=CC1)C=O.C12(CC3CC(CC(C1)C3)C2)C=2C=C(C=CC2OC)B(O)O>>C12(CC3CC(CC(C1)C3)C2)C=2C=C(C=CC2OC)C=2C=C3C=CC(=CC3=CC2)C=O | 5 |
Br[CH:2]([C:11]1[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=1)[C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=O.[Cl:17][C:18]1[N:23]=[N:22][C:21]([NH2:24])=[CH:20][CH:19]=1>C(O)C>[Cl:17][C:18]1[CH:19]=[CH:20][C:21]2[N:22]([C:2]([C:11]3[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=3)=[C:3]([C:5]3[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=3)[N:... | 1 |
FC1C=C(C)C=CC=1[N+]([O-])=O.[CH:12]([O:15][C:16]1[CH:22]=[C:21]([CH3:23])[CH:20]=[CH:19][C:17]=1[NH2:18])([CH3:14])[CH3:13].[NH2:24][C:25]1[S:26][CH:27]=[CH:28][N:29]=1.C[CH:31]([OH:33])C>>[CH:12]([O:15][C:16]1[CH:22]=[C:21]([CH3:23])[CH:20]=[CH:19][C:17]=1[NH:18][C:31]([NH:24][C:25]1[S:26][CH:27]=[CH:28][N:29]=1)=[O:3... | 1 |
BrC1=C(N(N=C1)C)C=1C=C(C=C(C1)[N+](=O)[O-])N(C)C>>BrC1=C(N(N=C1)C)C=1C=C(C=C(C1)N(C)C)N | 5 |
Cl.N1(CCNCC1)CC=1C=C(C=CC1)N(S(=O)(=O)CC)CC1=NC=C(C(=O)OC)C=C1>O.ClCCl.CCN(CC)CC.C(C)(=O)OC(C)=O>C(C)(=O)N1CCN(CC1)CC=1C=C(C=CC1)N(S(=O)(=O)CC)CC1=NC=C(C(=O)OC)C=C1 | 3 |
O=C(C=C(CC1=C(C=C(C(=C1)F)F)F)N)N1CC=2N(CC1)C(=NN2)C(F)(F)F>>O=C(CC(CC1=C(C=C(C(=C1)F)F)F)N)N1CC=2N(CC1)C(=NN2)C(F)(F)F | 5 |
[OH-].[K+].C([O:6][C@H:7]1[CH2:30][CH2:29][C@@:28]2([CH3:31])[C:9](=[CH:10][CH2:11][C@H:12]3[C@H:20]4[C@@:16]([CH:25]=[CH:26][Cl:27])([C@@H:17]([O:21]C(=O)C)[CH2:18][CH2:19]4)[CH2:15][CH2:14][C@@H:13]32)[CH2:8]1)(=O)C>CO>[Cl:27][CH:26]=[CH:25][C@:16]12[CH2:15][CH2:14][C@@H:13]3[C@:28]4([CH3:31])[C:9](=[CH:10][CH2:11][C... | 1 |
C(C)(=O)OC[C@]1(COCCOC[C@](OCCOCCOCCO1)(C)COC(C)=O)C>O.CCO[H].[OH-].[Na+]>OC[C@]1(COCCOC[C@](OCCOCCOCCO1)(C)CO)C | 3 |
ClC1=NC=2N(C=C1)N=CC2C(=O)OCC.FC1(C[C@H](CNC1)NC(OCC1=CC=CC=C1)=O)F>CC#N.O.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)OC(=O)N[C@@H]1CC(CN(C1)C1=NC=2N(C=C1)N=CC2C(=O)OCC)(F)F | 3 |
C(C)(C)O.COC([C@@](CC(=O)O)(C(=O)OC(C)(C)C)N)=O>>COC([C@@](CC(=O)OC(C)C)(C(=O)OC(C)(C)C)N)=O | 5 |
ClC=1C2=C(N=CN1)N(C=C2I)C(C)C>O1CCOCC1.N>IC1=CN(C=2N=CN=C(C21)N)C(C)C | 3 |
CI.BrC1=CC(=C(C=C1Cl)O)Cl>>BrC1=C(C=C(C(=C1)Cl)OC)Cl | 5 |
CN(C)CCCN=C=NCC.[O:12]1[CH:16]=[CH:15][CH:14]=[C:13]1[C:17]([OH:19])=O.[NH2:20][C@@H:21]([CH2:43][CH:44]1[CH2:49][CH2:48][CH2:47][CH2:46][CH2:45]1)[C:22]([NH:24][C@H:25]1[CH2:31][CH2:30][C@@H:29]([CH3:32])[N:28]([S:33]([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][N:37]=2)(=[O:35])=[O:34])[CH2:27][C@@H:26]1[OH:42])=[O:23].C(N(... | 2 |
CC1=C(C=CC=C1CO)C1=C(C(=CC=C1)CO)C>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.BrN1C(CCC1=O)=O>BrCC=1C(=C(C=CC1)C1=C(C(=CC=C1)CBr)C)C | 3 |
S1C(=CC=C1)C(=O)C1CC(CC1)CNC(OC(C)(C)C)=O>C(=O)(C(F)(F)F)O.[OH-].[Na+]>S1C(=CC=C1)C1=NCC2CCC1C2 | 3 |
[N+:1]([C:4]1[CH:11]=[CH:10][CH:9]=[C:8]([N+:12]([O-])=O)[C:5]=1[C:6]#[N:7])([O-])=O.Cl.[OH-].[Na+]>O>[NH2:1][C:4]1[CH:11]=[CH:10][CH:9]=[C:8]([NH2:12])[C:5]=1[C:6]#[N:7] | 1 |
BrC1=C(C=C(C(=O)NCCC(C)C)C=C1)F>C1CCCO1.B>BrC1=C(C=C(CNCCC(C)C)C=C1)F | 3 |
Cl.C(C)OC(=O)NC1(CCN(CC1)C1=CC(=NC=C1)C)CN1C(CNCC1)=O.BrC1=CC2=C(C=C(CO2)S(=O)(=O)Cl)C=C1>>BrC1=CC2=C(C=C(CO2)S(=O)(=O)N2CC(N(CC2)CC2(CCN(CC2)C2=CC(=NC=C2)C)NC(=O)OCC)=O)C=C1 | 5 |
[F:1][C:2]1[C:3]2[N:4]([CH:12]=[CH:13][N:14]=2)[CH:5]=[CH:6][C:7]=1[C:8]([OH:11])([CH3:10])[CH3:9].Br[C:16]1[CH:17]=[CH:18][C:19]([F:30])=[C:20]([CH:29]=1)[O:21][CH2:22][C:23]1[N:24]([CH3:28])[N:25]=[CH:26][N:27]=1>>[F:1][C:2]1[C:3]2[N:4]([C:12]([C:16]3[CH:17]=[CH:18][C:19]([F:30])=[C:20]([O:21][CH2:22][C:23]4[N:24]([C... | 1 |
FC1=C(C=CC=C1F)C=1N=CN2C1C=CC=C2C=2C=CC(=C(C(=O)NC1=CC=C(C=C1)F)C2)C(F)(F)F>C(Cl)(Cl)(Cl)[H].O=C(NC(NC(OC)=O)=NCl)OC>ClC1=NC(=C2N1C(=CC=C2)C=2C=CC(=C(C(=O)NC1=CC=C(C=C1)F)C2)C(F)(F)F)C2=C(C(=CC=C2)F)F | 3 |
COC=1CN(CCC1C(=O)OCC)C(=O)OC(C)(C)C>CCO[H].[HH].[Pd]>C(C)(C)(C)OC(=O)N1C[C@H]([C@H](CC1)C(=O)O)OC | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([S:14]([CH3:23])(=[N:16]C(=O)C(F)(F)F)=[O:15])=[CH:10][N:9]=2)=[CH:4][CH:3]=1.C([O-])([O-])=O.[K+].[K+]>CO.ClCCl>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:13]=[CH:12][C:11]([S:14]([CH3:23])(=[NH:16])=[O:15])=[CH:10][N:9]=2)=[CH:6][CH:7]=1 | 2 |
[N+](#[C-])CC(=O)OCC1=CC=CC=C1.[N+](=O)([O-])C(=CC1=CC=CC=C1)CC>C1CCCO1.C(C)(C)O.C1CCC2=NCCCN2CC1>C(C)C=1C(=C(NC1)C(=O)OCC1=CC=CC=C1)C1=CC=CC=C1 | 3 |
BrC=1C=CC(=NC1)OC.N=S1(CCN(CC1)C1=CC=C(C=N1)C=1C=2N(C=C(N1)C=1C=NN(C1)C)N=CC2C#N)=O>O1CCOCC1.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].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(=O)([O-])[O-].[Cs+].... | 3 |
[O:1]=[C:2]1[C:7]([C:8]([O:10][CH3:11])=[O:9])=[C:6]([CH:12]([CH3:14])[CH3:13])OC(C(F)(F)F)=[C:3]1[C:19]([O:21][CH3:22])=[O:20].[C:23]([C:27]#[N:28])([Cl:26])([Cl:25])[F:24].C1CCN2C(=NCCC2)CC1.Cl>COCCOC>[Cl:25][C:23]([Cl:26])([F:24])[C:27]1[C:3]([C:19]([O:21][CH3:22])=[O:20])=[C:2]([OH:1])[C:7]([C:8]([O:10][CH3:11])=[O... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([CH:29]=[C:30]([N:32]2[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33]2)[CH:31]=1)[C:5]([NH:7][C:8]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]([O:18][C:19]2[CH:24]=[CH:23][N:22]=[C:21](S(C)(=O)=O)[N:20]=2)=[CH:10][CH:9]=1)=[O:6].[CH3:38][O:39][CH2:40][CH2:41][NH:42][CH3:43]>>[F:1][C:2]1[CH:3]... | 1 |
FC(C(=O)NC=1C=C2C3(C(N(C2=CC1)C)=O)CC3)(F)F>[N+](=O)(O)[O-].C(C)(=O)O>FC(C(=O)NC=1C=C2C3(C(N(C2=CC1[N+](=O)[O-])C)=O)CC3)(F)F | 3 |
[NH2:1][C:2]1[C:11]([CH2:12][C:13]2[C:18]([O:19][CH3:20])=[CH:17][CH:16]=[CH:15][C:14]=2[OH:21])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[C:22]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CO.C(OC(N=NC(OC(C)C)=O)=O)(C)C>C1COCC1.O>[CH3:20][O:19][C:18]1[CH:17]=[CH:16][CH:15]=[C:14]([O:21][CH3:22])[C:13]=1[CH2:12]... | 1 |
N1(N=CN=C1)C1=CC=C(CC=2C(=NC3=CC=C(C=C3C2Cl)C(=O)C2=CC=C(C#N)C=C2)Cl)C=C1>>N1(N=CN=C1)C1=CC=C(CC=2C(=NC3=CC=C(C=C3C2Cl)C(=O)C2=CC=C(C#N)C=C2)OC)C=C1 | 5 |
[C:1]1([C:7]2[N:8]=[C:9]([CH:31]([NH:44][C:45]3[CH:46]=[C:47]4[C:52](=[CH:53][CH:54]=3)[C:51]([N:55]([C:63]([O:65][C:66]([CH3:69])([CH3:68])[CH3:67])=[O:64])[C:56]([O:58][C:59]([CH3:62])([CH3:61])[CH3:60])=[O:57])=[N:50][CH:49]=[CH:48]4)[C:32]3[CH:37]=[C:36]([CH2:38][CH3:39])[CH:35]=[C:34]([O:40][CH2:41][CH3:42])[C:33]... | 1 |
[CH:1]1[C:6]2[CH2:7][C@H:8]3[N:13](CC4CC4)[CH2:12][CH2:11][C@:10]45[C@H:18]([C:20]([CH2:22][CH2:23][C@@:9]34[OH:24])=[O:21])[O:19][C:4]([C:5]=25)=[C:3]([OH:25])[CH:2]=1.Cl.[F:27][C:28]([F:33])([F:32])[CH2:29][CH2:30]Br.C([O-])(O)=O.[Na+]>CN(C=O)C>[F:27][C:28]([F:33])([F:32])[CH2:29][CH2:30][N:13]1[CH2:12][CH2:11][C@:10... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][CH2:9][CH2:10][CH2:11][C:12]([OH:14])=O)=[CH:4][CH:3]=1.[Cl:15][C:16]1[CH:17]=[C:18]([CH3:27])[C:19]([O:25][CH3:26])=[C:20]([CH:24]=1)[CH2:21][NH:22][CH3:23]>>[Cl:15][C:16]1[CH:17]=[C:18]([CH3:27])[C:19]([O:25][CH3:26])=[C:20]([CH:24]=1)[CH2:21][N:22]([CH3:23])[C:12](=[O:14])[CH2:11]... | 2 |
ClC=1C=CC(=NC1)S(=O)(=O)NC=1C=CC(=C(C1)[C@]1(N=C(O[C@@H]2C[C@H]12)NC(OC(C)(C)C)=O)C(F)F)F>ClCCl.C(=O)(C(F)(F)F)O>NC=1O[C@@H]2C[C@@H]2[C@@](N1)(C(F)F)C=1C=C(C=CC1F)NS(=O)(=O)C1=NC=C(C=C1)Cl | 3 |
BrC1=CC=C(C=C1)F.ClC1=C(N)C=C(C=C1)F>C1(=CC=CC=C1)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.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.CC(C)(C)[O-].[Na+]>ClC1=C(NC2=CC=C(C=C2)F)C=C(C=C1)F | 3 |
[CH2:1]([NH2:4])[C:2]#[CH:3].O.ON1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC.[CH3:28][N:29]1[CH2:34][CH2:33][N:32]([C:35]2[CH:40]=[CH:39][C:38]([NH:41][C:42]3[N:47]=[CH:46][C:45]4=[CH:48][CH:49]=[C:50]([C:51]5[CH:52]=[C:53]([CH:57]=[CH:58][CH:59]=5)[C:54](O)=[O:55])[N:44]4[N:43]=3)=[CH:37][CH:36]=2)[CH2:31][CH2:30]1.CN1CCOCC1>... | 1 |
[Si](C)(C)(C(C)(C)C)OC(C#N)C[C@@H]1C=2C=3C(=NC=NC3SC2CC1)OC1CCC(CC1)N1CCOCC1>>[Si](C)(C)(C(C)(C)C)OC(C(=O)N)C[C@@H]1C=2C=3C(=NC=NC3SC2CC1)OC1CCC(CC1)N1CCOCC1 | 5 |
C(C)(=O)ON=C1CCCN(C2=C1C=CC=C2)C(C2=CC=C(C=C2)NC(C2=C(C=CC=C2)Cl)=O)=O>[HH].C(C)(=O)O.[Pt](=O)=O>NC1CCCN(C2=C1C=CC=C2)C(C2=CC=C(C=C2)NC(C2=C(C=CC=C2)Cl)=O)=O | 3 |
COCCl.C1(=CC(=CC2=CC=CC=C12)O)O>ClCCl.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>COCOC=1C=C(C2=CC=CC=C2C1)O | 3 |
[H-].[Na+].[CH2:3]([N:10]1[CH2:15][CH2:14][C:13]2([CH:19]([C:20]3[CH:25]=[CH:24][C:23]([CH:26]([CH3:28])[CH3:27])=[CH:22][CH:21]=3)[C:18]3[C:29]([CH3:36])=[C:30]([OH:35])[C:31]([CH3:34])=[C:32]([CH3:33])[C:17]=3[O:16]2)[CH2:12][CH2:11]1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[CH3:37][O:38][C:39]1[CH:46]=[CH:45][C:42]... | 1 |
[C:1]1([C:7](=[O:11])[C:8](=[O:10])[CH3:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Br:12]Br>C(Cl)(Cl)Cl>[Br:12][CH2:9][C:8](=[O:10])[C:7]([C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)=[O:11] | 1 |
Cl.N[C@H](CNC(C1=CC=C(C=C1)C)=O)C(C)C.CC(C)(OC(=O)NC(C(=O)O)C1COCC1)C>ClCCl.CCN(CC)CC.C1(CCCCC1)N=C=NC1CCCCC1.ON1C(CCC1=O)=O>CC([C@@H](CNC(C1=CC=C(C=C1)C)=O)NC(C(C1COCC1)NC(=O)OC(C)(C)C)=O)C | 3 |
Cl.[CH3:2][O:3][C:4]1[CH:5]=[C:6]([C:12]2[C:13]([CH3:25])([CH3:24])[C:14](=[O:23])[N:15]([CH:17]3[CH2:22][CH2:21][NH:20][CH2:19][CH2:18]3)[N:16]=2)[CH:7]=[CH:8][C:9]=1[O:10][CH3:11].[Cl:26][C:27]1[CH:28]=[CH:29][C:30]([O:37][CH3:38])=[C:31]([S:33](Cl)(=[O:35])=[O:34])[CH:32]=1>>[Cl:26][C:27]1[CH:28]=[CH:29][C:30]([O:37... | 1 |
C(#N)C(C)P(OCC)(OCC)=O.C(=O)C1=C(C=C(C=N1)C(=O)OCC)[N+](=O)[O-]>CC(C)(C)[O-].[K+].C1CCCO1.C(O)([O-])=O.[Na+]>C(#N)\C(=C/C1=NC=C(C(=O)OCC)C=C1[N+](=O)[O-])\C | 3 |
C(C)(C)(C)OC(NCC#C)=O.Cl.Cl.ClC=1C=C(CCNCCC2=CC=C3C=CC(=NC3=C2)N)C=CC1>[Cu]I.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].c3c(P(c1ccccc1)c2ccccc2)cccc3.[HH]>Cl.Cl.ClC1=CC=C(CCNCCC2=CC=C3C=CC(=NC3=C2)N)C=C1 | 3 |
[CH3:1][O:2][C:3](=[O:44])[C@@H:4]([NH:36]C(OC(C)(C)C)=O)[CH2:5][CH2:6][C:7](=[O:35])[NH:8][C:9]1[C:14]([C:15]2[O:19][N:18]=[C:17]([CH2:20][C:21]3[CH:26]=[CH:25][C:24]([CH2:27][O:28][C:29]4[CH:34]=[CH:33][CH:32]=[CH:31][N:30]=4)=[CH:23][CH:22]=3)[CH:16]=2)=[CH:13][CH:12]=[CH:11][N:10]=1.FC(F)(F)C(O)=O>ClCCl>[CH3:1][O:2... | 2 |
[NH2:1][C:2]1[CH:3]=[CH:4][C:5]([F:17])=[C:6]([C@:8]2([CH3:16])[C@@H:13]([F:14])[CH2:12][O:11][C:10]([NH2:15])=[N:9]2)[CH:7]=1.[Cl:18][C:19]1[C:20]([C:27](O)=[O:28])=[N:21][CH:22]=[C:23]([C:25]#[N:26])[CH:24]=1>>[NH2:15][C:10]1[O:11][CH2:12][C@H:13]([F:14])[C@:8]([C:6]2[CH:7]=[C:2]([NH:1][C:27]([C:20]3[C:19]([Cl:18])=[... | 1 |
C(C)(C)(C)OC(=O)N1[C@@H](CCC1)COCC(CC(=O)N1CCN(CC1)C1=NC=C(C=C1)C#N)(C)C>Cl.O1CCOCC1>CC(CC(=O)N1CCN(CC1)C1=CC=C(C=N1)C#N)(COC[C@H]1NCCC1)C | 3 |
F[B-](F)(F)F.C[O+](C)C.C(C1=CC=CC=C1)O[C@H]1[C@@H]([C@H](C[C@H]2[C@@H]1NC(O2)=O)CF)OCC2=CC=CC=C2>>N1(CCC1)C=1O[C@@H]2[C@H](N1)[C@H]([C@@H]([C@H](C2)CF)OCC2=CC=CC=C2)OCC2=CC=CC=C2 | 5 |
OO.[OH:3][N:4]1[C:9]([CH3:11])([CH3:10])[CH2:8][CH:7]([O:12][C:13](=[O:31])[CH2:14][CH2:15][CH2:16][C:17]([O:19][CH:20]2[CH2:25][C:24]([CH3:27])([CH3:26])[N:23]([OH:28])[C:22]([CH3:30])([CH3:29])[CH2:21]2)=[O:18])[CH2:6][C:5]1([CH3:33])[CH3:32].S([O-])([O-])=O.[Na+].[Na+].[C:40]([OH:44])([CH3:43])([CH3:42])[CH3:41]>>[O... | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=O)[CH2:9][C:10](=O)[C:11]([F:14])([F:13])[F:12])=[CH:4][CH:3]=1.[NH2:17][C:18]1[C:22]([C:23]#[N:24])=[CH:21][NH:20][N:19]=1>>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[C:10]([C:11]([F:14])([F:13])[F:12])[N:19]3[N:20]=[CH:21][C:22]([C:23]#[N:24])=[C:18]3[N:17]=2)=[CH:4][CH:3]=1 | 1 |
[C:1]1(=[O:40])[N:5]([CH2:6][CH2:7][C:8]2[C:16]3[C:11](=[CH:12][CH:13]=[C:14](OS(C(F)(F)F)(=O)=O)[CH:15]=3)[N:10]([S:25]([C:28]3[CH:33]=[CH:32][C:31]([CH3:34])=[CH:30][CH:29]=3)(=[O:27])=[O:26])[CH:9]=2)[C:4](=[O:35])[C:3]2=[CH:36][CH:37]=[CH:38][CH:39]=[C:2]12.[Cl-].[Li+].[S:43]1[CH:47]=[CH:46][CH:45]=[C:44]1B(O)O.C(=... | 1 |
C(C1=CC=CC=C1)N([C@H](CC(=O)O)CCCC)[C@@H](C)C1=CC=CC=C1>C1CCCO1.Cl.B.C1CCOC1>C(C1=CC=CC=C1)N([C@H](CCO)CCCC)[C@@H](C)C1=CC=CC=C1 | 3 |
CN(C)C=C1C(C2=C(CCC1)C=C(C=C2)N2C(O[C@H](C2)COC2=NC=CC=C2)=O)=O>>N1=C(C=CC=C1)OC[C@H]1CN(C(O1)=O)C1=CC2=C(C=3NN=CC3CCC2)C=C1 | 5 |
[CH3:1][CH:2]([C:8]([O:10]CC)=O)[C:3]([O:5][CH2:6][CH3:7])=[O:4].N1C=CC=CC=1.[F:19][C:20]1[CH:21]=[CH:22][C:23]([CH3:27])=[C:24]([CH:26]=1)[NH2:25]>>[F:19][C:20]1[CH:21]=[CH:22][C:23]([CH3:27])=[C:24]([NH:25][C:8](=[O:10])[CH:2]([CH3:1])[C:3]([O:5][CH2:6][CH3:7])=[O:4])[CH:26]=1 | 1 |
[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][C:3]=1[O:10][CH2:11][CH3:12].C([O-])(=O)C.[NH4+].[N+:18]([CH2:21][CH2:22][CH3:23])([O-:20])=[O:19]>>[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[C:21]([N+:18]([O-:20])=[O:19])[CH2:22][CH3:23])=[CH:4][C:3]=1[O:10][CH2:11][CH3:12] | 2 |
CC(C(=O)Cl)C(=O)Cl.C1C(=O)NC2=CC=CC=C2N1>O.C1CCCO1.[OH-].[Li+].C(O)([O-])=O.[Na+]>C(C)(C)(C)O.C(C)(=O)OCC | 3 |
[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([CH2:6][NH:7][C:8]([C:10]2[CH:19]=[CH:18][C:13]([C:14]([O:16]C)=O)=[C:12]([N:20]=[C:21]=[S:22])[CH:11]=2)=[O:9])=[CH:4][CH:3]=1.[NH2:25][C:26]1[CH:27]=[CH:28][C:29]([NH:32][C:33](=[O:35])[CH3:34])=[N:30][CH:31]=1>CS(C)=O>[C:33]([NH:32][C:29]1[N:30]=[CH:31][C:26]([N:25]2[C:14](=[O:16])[C... | 2 |
FCC(C)(C)OC(OCOC=1N(N=C(N1)[C@@H](C1=C(C(=CC(=C1)OC)OCCO)F)NC1=CC=C(C=C1)C(=NC(=O)OCC(=C)C)N)C1=NC=CC=N1)=O>N(C)(C)C=O.C(C)(=O)O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)(=O)O.FCC(C)(C)OC(OCOC=1N(N=C(N1)[C@@H](C1=C(C(=CC(=... | 3 |
O.Cl.[NH:3]1[CH2:8][CH2:7][C:6](=[O:9])[CH2:5][CH2:4]1.C(#N)C.[CH2:13]1[CH2:23][CH2:22][N:21]2[C:16](=NCCC2)[CH2:15][CH2:14]1.C1(=CC#N)CCC1>CCOC(C)=O>[O:9]=[C:6]1[CH2:7][CH2:8][N:3]([C:14]2([CH2:15][C:16]#[N:21])[CH2:13][CH2:23][CH2:22]2)[CH2:4][CH2:5]1 | 2 |
ClC=1C=C(C=C(C1)F)C1(CNCC1)O>>ClC=1C=C(C=C(C1)F)C1(CN(CC1)C)O | 5 |
C=O.[C]=O.C=C>CO[H].[Pd+2].[O-]C(=O)C.[O-]C(=O)C.c1ccncc1.C1(=CC=C(C=C1)S(=O)(=O)O)C.C1(=CC=CC=C1)P(C1=NC=CC=C1)C1=CC=CC=C1>C(CC)(=O)OC.COCOC(CC)=O | 3 |
BrCC(=O)N.C1(CCCCCCC1)N1CCC(CC1)N1C(NC2=C1C=CC=C2)=NC#N>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(#N)N=C1N(C2=C(N1CC(=O)N)C=CC=C2)C2CCN(CC2)C2CCCCCCC2 | 3 |
CN.C(#N)C1=NC(=CC2=C1N=CN2C)C2=CC(=C(OCC1=CC=CC(=N1)C(=O)OC)C=C2)C(F)(F)F>>CNC(=O)C1=CC=CC(=N1)COC1=C(C=C(C=C1)C1=CC2=C(C(=N1)C#N)N=CN2)C(F)(F)F | 5 |
O=C1NC2=C(CCC1NC(OC(C)(C)C)=O)C=CC=C2>ClCCl.C(=O)(C(F)(F)F)O>NC1CCC2=C(NC1=O)C=CC=C2 | 3 |
BrC1=C(C=C(C=NO)C=C1)C>C1CCCO1.Cl>BrC1=C(CC(C=NO)(C=C1)Cl)C | 3 |
[C:1]([CH2:3][CH2:4][N:5]1[CH:9]=[CH:8][CH:7]=[CH:6]1)#N.Cl.CC[O:13]CC>>[C:1]1(=[O:13])[C:9]2[N:5]([CH:6]=[CH:7][CH:8]=2)[CH2:4][CH2:3]1 | 1 |
C(C1=CN=CC=C1)(=O)O.COC(C=CC1=C(C=CC(=C1)N)OC1=CC=C(C=C1)F)=O>>COC(C=CC1=C(C=CC(=C1)NC(=O)C=1C=NC=CC1)OC1=CC=C(C=C1)F)=O | 5 |
ClC1=NC(=CC=C1)C(F)(F)F.C(C)(=O)NC1=C(C(=NN1[C@H]1CN(CCC1)C(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)O)C#N>>C(C)(=O)NC1=C(C(=NN1[C@H]1CN(CCC1)C(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)OC1=NC(=CC=C1)C(F)(F)F)C#N | 5 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)CC(=O)O.[Br-].NCCC[N+](C)(C)CCNC(=O)C1=NC(=C(N=C1N)N)Cl>N(C)(C)C=O.C1(CCCCC1)N=C=NC1CCCCC1.OC1=CC=CC=2NN=NC21.CN1CCOCC1>[Br-].C(C1=CC=CC=C1)OC1=CC=C(C=C1)CC(=O)NCCC[N+](C)(C)CCNC(=O)C1=NC(=C(N=C1N)N)Cl | 3 |
C(C)OC(CC(=O)O)=O.C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NC(=CC=C1)C1=NN(C2=CN=C(C=C21)Br)C2OCCCC2>>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CC=CC(=N1)C1=NN(C2=CN=C(C=C21)C(C(=O)OCC)C(=O)OCC)C2OCCCC2 | 5 |
[CH3:1][C:2]([OH:6])([CH:4]=[CH2:5])[CH3:3]>CC(O)C>[CH3:1][C:2]([OH:6])([CH2:5][CH2:4][C:2]([CH3:3])([OH:6])[CH3:1])[CH3:3] | 1 |
[CH3:1][C:2]1([CH3:11])[CH2:7][C:6](=O)[CH2:5][C:4]([CH3:10])([CH3:9])[O:3]1.C1(C)C=CC(S(C[N+]#[C-])(=O)=O)=CC=1.[C:25]([OH:29])(C)(C)C.CC(C)([O-:33])C.[K+]>C(COC)OC.C(OCC)C>[CH3:1][C:2]1([CH3:11])[CH2:7][CH:6]([C:25]([OH:29])=[O:33])[CH2:5][C:4]([CH3:10])([CH3:9])[O:3]1 | 1 |
CC1(OB(OC1(C)C)C1=CC=C(C=C1)O)C.N1=C(OC2=NC=CC=C21)C=2C(=NC=C(C2)C=2C=NN(C2)C2CCNCC2)N>>NC1=C(C=C(C=N1)C1=CC=C(C=C1)O)C=1OC2=NC=CC=C2N1 | 5 |
CON1CCC(CC1)CCO>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C>CON1CCC(CC1)CC=O | 3 |
[N+:1]([C:4]1[CH:11]=[CH:10][CH:9]=[CH:8][C:5]=1[CH:6]=O)([O-:3])=[O:2].[CH3:12][O:13][CH:14]([O:22][CH3:23])[C:15](=[O:21])[CH2:16][C:17]([O:19][CH3:20])=[O:18].C(O)(=O)C.N1CCCCC1>C1C=CC=CC=1>[N+:1]([C:4]1[CH:11]=[CH:10][CH:9]=[CH:8][C:5]=1[CH:6]=[C:16]([C:15]([CH:14]([O:13][CH3:12])[O:22][CH3:23])=[O:21])[C:17]([O:19... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]#[N:10])=[C:4]([Br:11])[CH:3]=1.[Cl:12]N1C(C)(C)C(=O)N(Cl)C1=O>C(#N)C>[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]#[N:10])=[C:4]([Br:11])[C:3]=1[Cl:12] | 2 |
FC=1C=C(N)C=CC1N1CCOCC1.C(C)(=O)N\C(=C/C(=O)OC)\C>ClCCl.C[Al](C)C>FC=1C=C(C=CC1N1CCOCC1)N1C(=NC(=CC1=O)C)C | 3 |
C(C)OC(C=CC=1C=NC(=C(C1)Cl)C(C)(C)C#N)=O>CCO[H].O.O.[Pd].[HH]>C(C)OC(CCC=1C=NC(=C(C1)Cl)C(C)(C)C#N)=O | 3 |
CI.Br.BrC=1C=NC(=NC1)O>C([O-])([O-])=O.[K+].[K+].CS(=O)C>BrC=1C=NC(N(C1)C)=O | 3 |
ClC1=C(C(=CC(=C1)[N+](=O)[O-])Cl)F>>ClC1=C(C(=CC(=C1)[N+](=O)[O-])Cl)SC1=CC=CC=C1 | 5 |
C(C)(C)(C)OC(NC(C(=O)N1CC(C1)(C1=C(C=CC=C1)C)OCCCC)CC1=C(C=C(C=C1)OC)O)=O>>FC(C(=O)O)(F)F.NC(C(=O)N1CC(C1)(C1=C(C=CC=C1)C)OCCCC)CC1=C(C=C(C=C1)OC)O | 5 |
COC(=O)C=1SC(=CC1)C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)NC(=O)C1=CC=C(S1)C(=O)OC | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH2:9][C:10]#[N:11])=[CH:5][CH:4]=1.C([Li])CCC.[C:17]1(=[O:23])[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1.[Cl-].[NH4+]>O1CCCC1>[C:10]([CH:9]([C:6]1[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][CH:5]=1)[C:17]1([OH:23])[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1)#[N:11] | 2 |
C1(CCC1)C(OC1=CC=C(C(=O)OC)C=C1)C1=C(OC(=C1)C1=CC=CC=C1)C>C1CCCO1.CO[H].[OH-].[Li+]>C1(CCC1)C(OC1=CC=C(C(=O)O)C=C1)C1=C(OC(=C1)C1=CC=CC=C1)C | 3 |
[CH3:1][N:2]([N:4]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[C:7](=[O:14])[C:6]([C:15]([O-:17])=O)=[CH:5]1)[CH3:3].[Cl:18][C:19]1[CH:26]=[CH:25][C:22]([CH2:23][NH2:24])=[CH:21][CH:20]=1>>[Cl:18][C:19]1[CH:26]=[CH:25][C:22]([CH2:23][NH:24][C:15]([C:6]2[C:7](=[O:14])[C:8]3[C:13](=[CH:12][CH:11]=[CH:10][CH:9]=3)[N:4](... | 1 |
C(CO)O.C(C)N(C1=CC2=C(C=C(C(O2)=O)C(=O)O)C=C1)CC>>OCCOC(=O)C=1C(OC2=CC(=CC=C2C1)N(CC)CC)=O | 5 |
[CH3:1][C:2]1[O:6][N:5]=[C:4]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:3]=1[CH2:13][O:14][C:15]1[CH:23]=[CH:22][C:18]([C:19]([OH:21])=O)=[CH:17][N:16]=1.Cl.[CH3:25][O:26][C:27](=[O:37])[C@H:28]([CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)[NH2:29]>>[CH3:25][O:26][C:27](=[O:37])[C@@H:28]([NH:29][C:19]([C... | 1 |
CC1=NN(C2=NC3=CC=CC=C3C(=C21)SCCC)C2=NC=CC=C2>>CC1=NN(C2=NC3=CC=CC=C3C(=C21)S(=O)CCC)C2=NC=CC=C2 | 5 |
NC1=CC=C(C=C1)C=1N=C(C2=C(N1)CN(CC2)C=O)N2[C@H](COCC2)C>>C(=O)N1CC=2N=C(N=C(C2CC1)N1[C@H](COCC1)C)C1=CC=C(C=C1)NC(=O)NCCO | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[O:12][C:11](=[O:13])[NH:10][CH:9]2[CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]([F:24])([F:23])[F:22])=[CH:17][CH:16]=2)=[CH:4][CH:3]=1.[H-].[Na+].[C:27]1([CH2:37]Cl)[C:36]2[C:31](=[CH:32][CH:33]=[CH:34][CH:35]=2)[CH:30]=[CH:29][CH:28]=1>CN(C)C=O.O>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8... | 1 |
NC1=CC=CC=C1.IC(C(F)(F)F)(C(F)(F)F)F>>FC(C(F)(F)F)(C(F)(F)F)C1=CC=C(N)C=C1 | 5 |
CC(COCC1OC1)(C)O>>CC1(COCC(O1)CO)C | 5 |
CC1(CN2C(O1)=C(C=N2)S(=O)(NC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=N)C.FC1=C2C(=C(C=3CCCC13)N=C=O)CC2>C1CCCO1.C[O-].[Na+]>FC=1C=2CCCC2C(=C2C1CC2)NC(=O)N(S(=O)(=N)C=2C=NN1C2OC(C1)(C)C)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9](=[O:15])[O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[C:4]([C:16]2[CH:24]=[C:23]3[N:19]([CH:20]([C:25](=O)[CH2:26]P(OC)(OC)=O)[CH2:21][CH2:22]3)[C:18](=[O:34])[CH:17]=2)[CH:3]=1.C(=O)([O-])[O-].[K+].[K+].C([O:43][C:44](=O)[C:45]([C:47]1[CH:52]=[CH:51][C:50]([N+:53]([O-:55])=[O:54... | 2 |
COC1=C(C=C(C=C1)C=C(CC)[N+](=O)[O-])CCC>C1CCCO1.S(O)(O)(=O)=O.[H-].[Al+3].[Li+].[H-].[H-].[H-]>COC1=C(C=C(C=C1)CC(CC)N)CCC | 3 |
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