smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC1C=CC(C[N:8]([C:28]2[S:32][N:31]=[CH:30][N:29]=2)[S:9]([C:12]2[CH:13]=[CH:14][C:15]3[NH:20][CH:19]([C:21]4[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=4)[CH2:18][O:17][C:16]=3[CH:27]=2)(=[O:11])=[O:10])=CC=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.Br[C:78]1[CH:83]=[CH:82][C:81... | 1 |
IC1=CC=C(C(=O)OCC)C=C1.C(#C)C1=CC=C(C=O)C=C1>>C(=O)C1=CC=C(C=C1)C#CC1=CC=C(C(=O)OCC)C=C1 | 5 |
[NH2:1][C:2]1[C:3]([O:9][CH2:10][C:11]([N:13]2[CH2:18][CH2:17][N:16]([CH2:19][C:20]3[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=3)[CH2:15][C@H:14]2[CH3:27])=[O:12])=[N:4][CH:5]=[C:6]([Cl:8])[CH:7]=1.CN1CCOCC1.[C:35]1(=[O:41])[O:40][C:38](=[O:39])[CH2:37][CH2:36]1>ClCCl>[Cl:8][C:6]1[CH:7]=[C:2]([NH:1][C:35](=[O:41])[CH... | 1 |
C(C(C)C)OC1=C(CN(C(\C=C\C2=CC3=C(NC(CNC3)=O)N=C2)=O)C)C=CC=C1OC>C(C)OCC.ClCCl.Cl>Cl.C(C(C)C)OC1=C(CN(C(\C=C\C2=CC3=C(NC(CNC3)=O)N=C2)=O)C)C=CC=C1OC | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[CH2:14][CH2:13][N:12]([CH2:15][CH2:16][NH2:17])[CH2:11][CH2:10]2)=[CH:5][CH:4]=1.[CH:18]1([C:24]2[CH:29]=[CH:28][C:27]([C:30]3[N:34]([C:35]4[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=4)[N:33]=[C:32]([CH:41]=O)[CH:31]=3)=[CH:26][CH:25]=2)[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]1>>[... | 1 |
COC(=O)C1=CC2=C(C=3N=C(SC3CCO2)C=2N(N=CN2)C(C)C)C=C1>>C(C)(C)N1N=CN=C1C=1SC=2CCOC3=C(C2N1)C=CC(=C3)CO | 5 |
C[O:2][C:3]([C@H:5]1[CH2:9][CH2:8][C@H:7]([NH:10][C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:6]1)=O>C1COCC1>[C:14]([O:13][C:11](=[O:12])[NH:10][C@H:7]1[CH2:8][CH2:9][C@H:5]([CH2:3][OH:2])[CH2:6]1)([CH3:17])([CH3:15])[CH3:16] | 2 |
NC(=S)N.ClC(C(=O)OCC)C(=O)C(F)(F)F>CCO[H]>C(C)OC(=O)C1=C(N=C(S1)N)C(F)(F)F | 3 |
[CH:1]([N:4]1[C:8](=[O:9])[CH:7]=[C:6]([CH3:10])[N:5]1[CH3:11])([CH3:3])[CH3:2].[Cl:12]N1C(=O)CCC1=O>C(Cl)(Cl)Cl>[Cl:12][C:7]1[C:8](=[O:9])[N:4]([CH:1]([CH3:3])[CH3:2])[N:5]([CH3:11])[C:6]=1[CH3:10] | 2 |
[Si](C)(C)(C(C)(C)C)OCC=1C=C(C=CC1C)C(C(C(=O)OC(C)(C)C)(C)C)C1=C(C=2N(C=C1)C(=NN2)C(F)F)C>O.C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>FC(C1=NN=C2N1C=CC(=C2C)C(C(C(=O)OC(C)(C)C)(C)C)C2=CC(=C(C=C2)C)CO)F | 3 |
NC1=CC=CC=C1.BrC=1C=CC=2C(OC(C=3C2C1C=CC3)=O)=O>>BrC=1C=CC=2C(N(C(C3=CC=CC1C23)=O)C2=CC=CC=C2)=O | 5 |
Br[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([F:10])[CH:3]=1.[CH3:11][O:12][C:13]1[CH:18]=[CH:17][C:16](B(O)O)=[CH:15][CH:14]=1>>[F:10][C:4]1[CH:3]=[C:2]([C:16]2[CH:17]=[CH:18][C:13]([O:12][CH3:11])=[CH:14][CH:15]=2)[CH:9]=[CH:8][C:5]=1[C:6]#[N:7] | 1 |
C(C)OC(=O)CC(=O)NC(CC(=O)OC)(C)C>CO[H].[Na]>CC1(CC(C(C(N1)=O)C(=O)OC)=O)C | 3 |
C(#N)C=1C=C(C=CC1F)S(=O)(=O)N(C1=NC=NS1)CC1=C(C=C(C=C1)OC)OC.OC1=C(C=C(C=C1)C1=CC(=CC=C1)C(F)(F)F)C1=CC(=NC=C1)CN(C(OC(C)(C)C)=O)CCOCCOCCOCCOC>O.C(C)(=O)OCC.CS(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>C(NCCOCCOCCOCCOC)C1=NC=CC(=C1)C=1C=C(C=CC1OC1=C(C=C(C=C1)S(=O)(=O)NC1=NC=NS1)C#N)C1=CC(=CC=C1)C(F)(F)F | 3 |
BrCC(=O)Br.FC=1C=C2C(=NC1)NC=C2>>BrCC(=O)C1=CNC2=NC=C(C=C21)F | 5 |
I.CSC(=N)C=1SC=CC1.NC=1C=CC2=C(SCCN2C2CN(CC2)C(=O)OC(C)(C)C)C1>>S1C(=CC=C1)C(NC=1C=CC2=C(SCCN2C2CN(CC2)C(=O)OC(C)(C)C)C1)=N | 5 |
C([O:3][C:4](=[O:36])[CH:5]=[C:6]([C:8]1[S:12][C:11]2[CH:13]=[CH:14][CH:15]=[C:16]([C:17]3[CH:22]=[C:21]([C:23]([CH3:26])([CH3:25])[CH3:24])[CH:20]=[C:19]([C:27]([CH3:30])([CH3:29])[CH3:28])[C:18]=3[O:31][CH2:32][CH:33]([F:35])[F:34])[C:10]=2[CH:9]=1)[CH3:7])C.C1COCC1.[Li+].[OH-]>CO>[F:35][CH:33]([F:34])[CH2:32][O:31][... | 1 |
C(OC(=O)[NH:7][CH2:8][C@@H:9]([NH:33]C(OC(C)(C)C)=O)[C:10](=[O:32])[NH:11][C:12]1[CH:16]=[C:15]([C:17]2[CH:22]=[CH:21][CH:20]=[C:19]([CH2:23][CH2:24][CH3:25])[CH:18]=2)[N:14]([C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[N:13]=1)(C)(C)C.[ClH:42]>O1CCOCC1>[ClH:42].[ClH:42].[NH2:33][C@H:9]([CH2:8][NH2:7])[C:10]([NH:11]... | 1 |
FC=1C=C(C=CC1F)C1=NCCC2=CC=CC=C12>CO[H].[Na+].[BH4-]>FC=1C=C(C=CC1F)C1NCCC2=CC=CC=C12 | 3 |
NC1=CC=C(C(=C1B(O)O)F)Cl.CC1CC2CC(=CC(N2C1C(=O)OCC)=O)OS(=O)(=O)C(F)(F)F>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>NC1=CC=C(C(=C1C1=CC(N2C(C(CC2C1)C)C(=O)OCC)=O)F)Cl | 3 |
[C:1]1([CH:7]([C:34]2[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=2)[CH2:8][N:9]([CH2:25][C:26]2[CH:31]=[CH:30][C:29]([O:32][CH3:33])=[CH:28][CH:27]=2)[CH2:10][CH2:11]COC2C=C(CC(OC)=O)C=CC=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Li+].[OH-].[CH3:42][C:43]([OH:45])=[O:44].[ClH:46].C[CH2:48][O:49][CH2:50][CH3:51]>O1CCCC1.O.CCOCC.O... | 2 |
C(C)(=O)OC=C.OC1CC(CCC1)N1C(C2=CC=CC=C2C1=O)=O>C1CCCO1>O[C@H]1C[C@H](CCC1)N1C(C2=CC=CC=C2C1=O)=O | 3 |
S(=O)(=O)(OCC)OCC.FC=1C=C(C=C(C1)F)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC1=CC(=CC(=C1)F)F | 3 |
[CH3:1][O:2][C:3]1[CH:12]=[CH:11][C:10](/[CH:13]=[N:14]/OC)=[CH:9][C:4]=1[C:5]([O:7][CH3:8])=[O:6].Cl>CO.[Pd]>[NH2:14][CH2:13][C:10]1[CH:11]=[CH:12][C:3]([O:2][CH3:1])=[C:4]([CH:9]=1)[C:5]([O:7][CH3:8])=[O:6] | 2 |
FC=1C=C(C=C(C1)F)B(O)O.BrC1=C(N=C2N1C(=CC=C2)C)C(=O)N(C)OC>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC=1C=C(C=C(C1)F)C1=C(N=C2N1C(=CC=C2)C)C(=O)N(C)OC | 3 |
C(C)N(C1(CC1)C(=O)OC)S(=O)(=O)C1=CC=C(C=C1)F>>C(C)N(C1(CC1)C(=O)O)S(=O)(=O)C1=CC=C(C=C1)F | 5 |
C(C)C1(CC=2C(=C(SC2SC)C(=O)O)CC1)CC>>C(C)C1(CC=2C(=C(SC2SC)C(C)=O)CC1)CC | 5 |
C(CC1=CC(OC)=C(O)C=C1)(=O)O.CC=1C=C(C=CC1C)CCCN>CC#N.C1(=CC=CC=C1)C.N(C)(C)C=O.ClS(Cl)=O.CCN(CC)CC>CC=1C=C(C=CC1C)CCCNC(CC1=CC(=C(C=C1)O)OC)=O | 3 |
C(C)O[C@@H](C(=O)OCC)CC1=CC=C(C=C1)OCC(=O)C1=CC(=CC=C1)OC>>C(C)O[C@@H](C(=O)O)CC1=CC=C(C=C1)OCC(=O)C1=CC(=CC=C1)OC | 5 |
CC(C(=O)OCC)(C(=O)OCC)C=1SC=CN1>C1CCCO1.CO[H].CC(C)C[AlH]CC(C)C>CC(CO)(CO)C=1SC=CN1 | 3 |
CI.CN1CCC(CC1)C1=NC(=NO1)C1=C(NC2=CC=CC=C12)C>CC(=O)C>[I-].C[N+]1(CCC(CC1)C1=NC(=NO1)C1=C(NC2=CC=CC=C12)C)C | 3 |
B(Br)(Br)Br.[C:5]([C:7]1[S:8][C:9]([C:12]2[CH:17]=[CH:16][C:15]([O:18]C)=[CH:14][CH:13]=2)=[CH:10][CH:11]=1)#[N:6].O>ClCCl>[C:5]([C:7]1[S:8][C:9]([C:12]2[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=2)=[CH:10][CH:11]=1)#[N:6] | 1 |
BrC1=C2C=CN(C2=CC(=C1)F)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-].FC1=NN(C=2C=C(C=C(C12)N)[Sn](C)(C)C)S(=O)(=O)C1=CC=CC=C1>>FC1=NN(C=2C=C(C=C(C12)N)C1=C2C=CN(C2=CC(=C1)F)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C1=CC=CC=C1 | 5 |
[F:1][C:2]1[CH:3]=[C:4]([C:14]2[N:23]=[C:22]([NH:24][C:25]3[CH:26]=[C:27]4[C:31](=[CH:32][CH:33]=3)[N:30]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[N:29]=[CH:28]4)[C:21]3[C:16](=[CH:17][C:18]([O:42][CH3:43])=[C:19]([OH:41])[CH:20]=3)[N:15]=2)[CH:5]=[CH:6][C:7]=1[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=... | 1 |
[ClH:1].O1CCOCC1.OC(C(F)(F)F)=O.[CH2:15]1[C:23]2[C:18](=[CH:19][C:20]([NH:24][C:25]([N:27]3[CH2:32][CH2:31][N:30](C(OC(C)(C)C)=O)[CH2:29][CH:28]3[CH2:40][O:41][C:42]3[CH:43]=[N:44][CH:45]=[CH:46][CH:47]=3)=[O:26])=[CH:21][CH:22]=2)[CH2:17][CH2:16]1>CO>[ClH:1].[ClH:1].[CH2:15]1[C:23]2[C:18](=[CH:19][C:20]([NH:24][C:25](... | 1 |
ClC1=CC=CC(=N1)C1(CCC1)C1=NCCC2=CC=C(C=C12)OC>>ClC1=CC=CC(=N1)C1(CCC1)C1=NCCC2=CC=C(C=C12)O | 5 |
C(C)(C)(C)C1=CC=C(C=C1)\C(=C/[C@H]1CCC(N1)=O)\C1=NC(=CC=C1)OC>>C(C)(C)(C)C1=CC=C(C=C1)/C(=C\[C@@H]1NC(CC1)=O)/C1=CC=CC(N1)=O | 5 |
C1(CC1)C=1C=CC=2N(C1)C=C(N2)C(=O)OCC>O.C1CCCO1.C(C)(=O)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C1(CC1)C=1C=CC=2N(C1)C=C(N2)CO | 3 |
Cl[C:2]1[N:3]=[C:4]([N:13]2[CH2:18][CH2:17][O:16][CH2:15][CH2:14]2)[C:5]2[S:10][C:9]([CH:11]=O)=[CH:8][C:6]=2[N:7]=1.[OH:19][CH2:20][CH2:21][N:22]1[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]1.CC(O)=O.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].CC1(C)C(C)(C)OB([C:54]2[CH:55]=[CH:56][C:57]([NH2:60])=[N:58][CH:59]=2)O1>ClCCCl>[NH2:6... | 1 |
[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[C:6]1[C:14]2[C:9](=[N:10][CH:11]=[CH:12][CH:13]=2)[N:8]([CH2:15][C:16]([OH:18])=O)[N:7]=1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.Cl.Cl.[Cl:45][C:46]1[CH:51]=[CH:50][C:49]([N:52]2[CH2:57][CH2:56][NH:55][CH2:54][CH2:53]2)=[CH:48][C:47]=1[C:58]([F:61])([F:60])[F:59].CCN(C(C... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][CH2:9][N:10]([CH3:12])[CH3:11].C(O)(C)C.C(=O)=O.C([Li])CCC.[B:25](OC)([O:28][CH3:29])[O:26][CH3:27]>O1CCCC1>[CH3:11][N:10]([CH3:12])[CH2:9][CH2:8][C:3]1[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=1[B:25]([O:28][CH3:29])[O:26][CH3:27] | 1 |
C(C)(C)(C)OC(=O)NCCCC(C(=O)OC)CC=1N=CN2C1CCC1=CC=CC=C21>>Cl.Cl.NCCCC(C(=O)OC)CC=1N=CN2C1CCC1=CC=CC=C21 | 5 |
C(=O)NN.C(C)OC(C1=CC=C(C=C1)Br)=N>>BrC1=CC=C(C=C1)C1=NNC=N1 | 5 |
ClC1=CC=C(C(=O)Cl)C=C1.CN1C(=CC=C1)CC(=O)OCC>>ClC1=CC=C(C(=O)C2=CC=C(N2C)CC(=O)OCC)C=C1 | 5 |
[Cl-].[Al+3].[Cl-].[Cl-].[O:5]1[CH:9]=[CH:8][CH:7]=[CH:6]1.[CH3:10][N:11]1[C:15](CCCC(Cl)=S)=[N:14][N:13]=[N:12]1.[C:22](=[S:24])=S>>[CH3:10][N:11]1[C:15]([S:24][CH2:22][CH2:8][CH2:7][C:6]([C:6]2[O:5][CH:9]=[CH:8][CH:7]=2)=[O:5])=[N:14][N:13]=[N:12]1 | 1 |
C(C)OC(=O)C1=NN(C(=C1)C)C1=C(C=CC=C1Cl)Cl>BrN1C(CCC1=O)=O.C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O.C(Cl)(Cl)(Cl)Cl>C(C)OC(=O)C1=NN(C(=C1)CBr)C1=C(C=CC=C1Cl)Cl | 3 |
CN1CCNCC1.COC1=C(C=CC=C1)B(O)O.O.C(C=O)(=O)O>CC#N>COC1=C(C=CC=C1)C(C(=O)O)N1CCN(CC1)C | 3 |
NC1=C(C=NN1CCO)C#N>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.C(Cl)(Cl)(Cl)Cl>NC1=C(C=NN1CCCl)C#N | 3 |
C(N)(=O)C=1C=CC(=C2C=CNC12)C1=CC(CC1)NC(OC(C)(C)C)=O.C(N)(=O)C=1C=CC(=C2C=CNC12)C=1CC(CC1)NC(OC(C)(C)C)=O>C1CCCO1.[HH].[Pd]>C(N)(=O)C=1C=CC(=C2C=CNC12)C1CC(CC1)NC(OC(C)(C)C)=O | 3 |
C(O[C:4]([C:6]1[NH:7][C:8]2[C:13]([C:14]=1[C:15](=O)[C:16]([O:18][CH2:19][CH3:20])=[O:17])=[CH:12][C:11]([F:22])=[CH:10][CH:9]=2)=[O:5])C.[C:23]1([NH:29][NH2:30])[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>C(O)(=O)C>[F:22][C:11]1[CH:10]=[CH:9][C:8]2[NH:7][C:6]3[C:4](=[O:5])[N:29]([C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][CH:24... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C@H:9]([N:11]2[CH2:15][C@H:14]([C:16](=[O:19])[CH2:17][CH3:18])[CH2:13][C:12]2=[O:20])[CH3:10])=[CH:5][CH:4]=1.[BH4-].[Na+]>C(O)C>[OH:19][CH:16]([C@H:14]1[CH2:15][N:11]([C@@H:9]([C:6]2[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][CH:5]=2)[CH3:10])[C:12](=[O:20])[CH2:13]1)[CH2:17][CH3:18] | 1 |
[NH2:1][CH:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([O:12][CH3:13])[CH:10]=2)[CH2:5][CH2:4][CH2:3]1.[CH3:14][O:15][C:16](=[O:19])[CH2:17]Br>C(OCC)C>[CH3:14][O:15][C:16](=[O:19])[CH2:17][NH:1][CH:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([O:12][CH3:13])[CH:10]=2)[CH2:5][CH2:4][CH2:3]1 | 1 |
[Cl:1][C:2]1[C:7]([N:8]([CH3:30])[C:9]([C:11]2[N:15]([CH3:16])[N:14]=[C:13]([CH3:17])[C:12]=2[NH:18][CH2:19]S(C2C=CC(C)=CC=2)(=O)=O)=[O:10])=[CH:6][CH:5]=[CH:4][N:3]=1.[OH-].[Na+]>>[Cl:1][C:2]1[C:7]([N:8]([CH3:30])[C:9]([C:11]2[N:15]([CH3:16])[N:14]=[C:13]([CH3:17])[C:12]=2[NH:18][CH3:19])=[O:10])=[CH:6][CH:5]=[CH:4][N... | 1 |
CI.ClC1=CC=C(C=N1)CN(C1=CC(OC1)=O)CC(F)F>>ClC1=CC=C(C=N1)CN(C1=CC(OC1C)=O)CC(F)F | 5 |
[CH2:1]([O:8][C:9]1[N:10]=[N:11][C:12]([C:23]#[CH:24])=[CH:13][C:14]=1[O:15][CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[C:26]1[CH:31]=[CH:30][C:29]([C:32]([F:35])([F:34])[F:33])=[C:28]([CH3:36])[CH:27]=1.N1(C2CCCCCCCCCC2)CCCN=CCCCCC1>[Cu]I.Cl[Pd](Cl)([P](C1C=CC=CC=... | 1 |
COC1=CC=C(C=C1)CC#N.C(C)OC1(N(CCC1)C)OCC>C1=CC=CC=C1>C(#N)C(C1=CC=C(C=C1)OC)=C1N(CCC1)C | 3 |
CS[C:3]1[NH:12][C:11](=[O:13])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]=1.NC1C(C)=CC=CC=1>C(O)C>[N:4]1[C:5]2[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=2)[C:11](=[O:13])[NH:12][CH:3]=1 | 1 |
[CH2:1]([N:3]([CH2:31][CH3:32])[CH2:4][C:5]#[C:6][CH2:7][NH:8][C:9](=[O:30])[C:10]([NH:23]C(=O)C(F)(F)F)([C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)[CH3:2]>CC(C)=O.Cl>[CH2:31]([N:3]([CH2:1][CH3:2])[CH2:4][C:5]#[C:6][CH2:7][NH:8][C:9](=[O:30])[C:10]([NH2:23])([C:17]1[CH... | 1 |
C(C)N1CCN(CC1)C(=O)N(C1=CC=C(C=C1)F)CC1=C(C=C(C(=O)OC)C=C1)F>CCO[H].O.NN>C(C)N1CCN(CC1)C(=O)N(C1=CC=C(C=C1)F)CC1=C(C=C(C=C1)C(=O)NN)F | 3 |
NC(CC(CC(=O)OC(C)(C)C)(C)C)=O>>C(#N)CC(CC(=O)OC(C)(C)C)(C)C | 5 |
C(=O)(OC(C)(C)C)C#C.C(CCC)C1(N(S(C2=C(N(C1)C1=CC=CC=C1)C=C(C(=C2)O)SC)(=O)=O)CC2=CC=C(C=C2)OC)CC>C1CCCO1.N12CCN(CC1)CC2>C(CCC)C1(N(S(C2=C(N(C1)C1=CC=CC=C1)C=C(C(=C2)O/C=C/C(=O)OC(C)(C)C)SC)(=O)=O)CC2=CC=C(C=C2)OC)CC | 3 |
O.[NH2:2][NH2:3].C[O:5][C:6](=O)[C:7]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([C@H:16]2[CH2:21][CH2:20][C@H:19]([C:22]([O:24][CH3:25])=[O:23])[CH2:18][CH2:17]2)=[CH:12][CH:11]=1)=[O:8]>CCO>[NH:2]([C:6](=[O:5])[C:7]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([C@H:16]2[CH2:21][CH2:20][C@H:19]([C:22]([O:24][CH3:25])=[O:23])[CH2:18][CH... | 1 |
COC1=CC=C(C=2NC(=NC21)C2=CC=CC=C2)OC>C1(=CC=CC=C1)C.[Al](Cl)(Cl)Cl.Cl>C1(=CC=CC=C1)C1=NC2=C(N1)C(=CC=C2O)O | 3 |
COC1=CC=C(C(C)O)C=C1>C1(=CC=CC=C1)C.[O].[Ru]>CC(=O)C1=CC=C(C=C1)OC | 3 |
CN1N=C(C=C1CO)C1=CC=C(C=C1)OC(F)(F)F>C(C)OCC.P(Br)(Br)Br>BrCC1=CC(=NN1C)C1=CC=C(C=C1)OC(F)(F)F | 3 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C([O:11][C:12]([C:14]1([O:18]/[N:19]=[C:20](/[C:53]2[N:54]=[C:55]([NH:58]C(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[S:56][CH:57]=2)\[C:21]([NH:23][CH:24]2[C:51](=[O:52])[N:26]3[C:27]([C:35]([O:37]C(C4C=CC=CC=4)C4C=CC=CC=4)=[O:36])=[C:28]([CH:31]=[CH:32][CH2:33]I)[CH2:29][S:30][C@H:... | 1 |
BrC=1C=C(C(=NC1)C#N)OC>O.CCO[H].[OH-].[Na+]>BrC=1C=C(C(=NC1)C(=O)O)OC | 3 |
[Si](C)(C)(C(C)(C)C)OCC1CN2C(N=C(C3=CC(=C(C(=C23)SC1)C1=CC=C(C=C1)F)C(F)(F)F)N1C[C@@H](N([C@@H](C1)C)C(=O)OC(C)(C)C)C)=O>ClCCl.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>FC1=CC=C(C=C1)C1=C(C=C2C(=NC(N3C2=C1SCC(C3)CO)=O)N3C[C@@H](N([C@@H](C3)C)C(=O)OC(C)(C)C)C)C(F)(F)F | 3 |
[Cl:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([N+:9]([O-])=O)=[CH:4][CH:3]=1.[NH4+].[Cl-]>C(O)(C)C.O.CCOC(C)=O.[Fe]>[Cl:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([NH2:9])=[CH:4][CH:3]=1 | 2 |
[CH3:1][C:2]1[C:3]([CH2:18][C:19]([CH3:21])=[CH2:20])=[C:4]([OH:17])[C:5]([CH3:16])=[C:6]([CH3:15])[C:7]=1[NH:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.Cl.C(=O)(O)[O-].[Na+]>CO>[CH3:20][C:19]1([CH3:21])[CH2:18][C:3]2[C:2]([CH3:1])=[C:7]([NH:8][C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=3)[C:6]([CH3:15])=[C:5]([CH... | 1 |
C(O[C:6]([NH:8][C@H:9]([C:16]([NH:18][C@@H:19]([CH2:33][CH:34]1[CH2:39][CH2:38][CH2:37][CH2:36][CH2:35]1)[C@@H:20]([OH:32])[CH2:21][C@@H:22]([C:28]([OH:31])([CH3:30])[CH3:29])[C:23]([NH:25][CH2:26][CH3:27])=[O:24])=[O:17])[CH2:10][C:11]1[N:12]=[CH:13][S:14][CH:15]=1)=[O:7])(C)(C)C.[CH2:40]([C@H:47]([CH2:51][C:52]([N:54... | 1 |
CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.[Cl:23][C:24]1[CH:32]=[C:31]2[C:27]([C:28]([CH2:49][CH:50]([CH3:52])[CH3:51])=[CH:29][N:30]2[C:33]2[S:34][CH:35]=[C:36]([C:38]3[NH:42][C:41]4[CH:43]=[CH:44][C:45]([CH2:47][OH:48])=[CH:46][C:40]=4[N:39]=3)[N:37]=2)=[CH:26][CH:25]=1>ClCCl>[Cl:23][C:24]1[CH:32]=[C:31]2[C:27]([... | 2 |
C(C)(=O)N1NC(C(=C1C)CC1=CC=CC=C1)=O.BrC1([C@H](OC(C(C)(C)C)=O)[C@@H](OC(C(C)(C)C)=O)[C@H](OC(C(C)(C)C)=O)[C@H](O1)COC(C(C)(C)C)=O)Br>>C(C)(=O)N1N=C(C(=C1C)CC1=CC=CC=C1)O[C@H]1[C@H](OC(C(C)(C)C)=O)[C@@H](OC(C(C)(C)C)=O)[C@H](OC(C(C)(C)C)=O)[C@H](O1)COC(C(C)(C)C)=O | 5 |
C(#N)C1=CC=C(CN2N=C(C(CC2=O)CC)C2=CC(=C(C=C2)O)O)C=C1>>C(=O)(O)C1=CC=C(CN2N=C(C(CC2=O)CC)C2=CC(=C(C=C2)O)O)C=C1 | 5 |
[C:1]([NH:5][C:6]([N:8]1[CH2:13][CH:12]=[C:11]([C:14]2[N:15]=[N:16][N:17]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)[CH:18]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[H-].[K+].O1CCC[CH2:28]1>>[CH3:28][N:5]([C:1]([CH3:4])([CH3:2])[CH3:3])[C:6]([N:8]1[CH2:9][CH:10]=[C:11]([C:14]2[N:15]=[N:16][N:17]([C:19]3... | 1 |
[CH3:1][NH:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]([N:12]2[CH2:18][C:17]3([CH3:20])[CH2:19][CH:13]2[CH2:14][C:15]([CH3:22])([CH3:21])[CH2:16]3)=[O:11])=[CH:6][CH:5]=1.[C:23]([N:26]1[CH2:31][CH2:30][CH:29]([C:32](Cl)=[O:33])[CH2:28][CH2:27]1)(=[O:25])[CH3:24]>>[CH3:1][N:2]([CH2:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]([N:12]2... | 2 |
C(C1=CC=CC=C1)(=O)Cl.CC1=NC(N=C1)=O>C(C)OCC.[Al](Cl)(Cl)Cl.[N+](=O)([O-])C1=CC=CC=C1>C(C1=CC=CC=C1)(=O)C=1NC(NC1C)=O | 3 |
C1(S([CH2:10][C:11]2[N:15]=[C:14]([C:16]3[O:17][CH:18]=[CH:19][CH:20]=3)[NH:13][N:12]=2)(=O)=O)C=CC=CC=1.[CH3:21][O:22][C:23]1[N:28]=[C:27](C=CC#N)[CH:26]=[CH:25][CH:24]=1>>[O:17]1[CH:18]=[CH:19][CH:20]=[C:16]1[C:14]1[N:15]=[C:11]2[CH:10]=[C:20]([C:26]3[CH:27]=[N:28][C:23]([O:22][CH3:21])=[CH:24][CH:25]=3)[CH:16]=[C:14... | 1 |
[H-].[Na+].[CH2:3]([O:5][CH2:6][CH2:7][OH:8])[CH3:4].[CH:9]1([N:14]2[C:19]3[N:20]=[C:21]([S:24][CH3:25])[N:22]=[CH:23][C:18]=3[CH:17]=[C:16](F)[C:15]2=[O:27])[CH2:13][CH2:12][CH2:11][CH2:10]1>C1COCC1>[CH:9]1([N:14]2[C:19]3[N:20]=[C:21]([S:24][CH3:25])[N:22]=[CH:23][C:18]=3[CH:17]=[C:16]([O:8][CH2:7][CH2:6][O:5][CH2:3][... | 1 |
CC(N(C(C)C)CC1C=CC=CC=1)C.C=CC1C=CC=CC=1.C=CC1C=CC(C=C)=CC=1.FC(F)(F)C(O)=O.[NH2:40][CH2:41][CH2:42][CH:43]([P:48]([CH3:53])(=O)[O:49]CC)[C:44]([F:47])([F:46])[F:45].C[Si](Br)(C)C.[I-:59].[Na+].C[Si](Cl)(C)C.[OH2:66]>C(#N)C>[IH:59].[NH2:40][CH2:41][CH2:42][CH:43]([P:48]([CH3:53])(=[O:49])[OH:66])[C:44]([F:46])([F:47])[... | 1 |
C(C1=CC=CC=C1)Br.C(CCC)N1C(NC(C=2N(C=NC12)CC1=CC=CC=C1)=O)=O>>C(CCC)N1C(N(C(C=2N(C=NC12)CC1=CC=CC=C1)=O)CC1=CC=CC=C1)=O | 5 |
COC1=C(C=C(C=C1)CO)OCCCOC>>COC1=C(C=C(CBr)C=C1)OCCCOC | 5 |
[Cl:1][C:2]1[S:6][C:5]([C:7]([C:15]2[CH:16]=[C:17]3[C:22](=[CH:23][CH:24]=2)[N:21]=[C:20]([O:25]C)[CH:19]=[C:18]3[C:27]2[CH:32]=[CH:31][CH:30]=[C:29]([O:33][CH3:34])[CH:28]=2)([C:9]2[N:10]([CH3:14])[CH:11]=[N:12][CH:13]=2)[OH:8])=[CH:4][CH:3]=1.Cl>C1COCC1>[Cl:1][C:2]1[S:6][C:5]([C:7]([OH:8])([C:9]2[N:10]([CH3:14])[CH:1... | 1 |
[N:1]1[CH:6]=[C:5]([C:7]([OH:9])=[O:8])[CH:4]=C(C(O)=O)[CH:2]=1.C[O:14][C:15]([O:18][CH3:19])([CH3:17])C.[ClH:20].[CH3:21]O>>[ClH:20].[CH3:21][O:9][C:7]([C:5]1[CH:6]=[N:1][CH:2]=[C:17]([C:15]([O:18][CH3:19])=[O:14])[CH:4]=1)=[O:8] | 1 |
C(=O)([O-])[O-].[Na+].[Na+].CC1(C)C(C)(C)OB([C:15]2[CH:16]=[N:17][N:18]([C:20]3[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=3)[CH:19]=2)O1.Br[C:28]1[CH:33]=[CH:32][CH:31]=[C:30]([C:34]([F:37])([F:36])[F:35])[N:29]=1>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=CC=CC=2)[P](C2C=CC=CC... | 2 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[NH:9][CH:10]1[CH2:15][CH2:14][N:13]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH2:12][CH2:11]1.Cl[C:22](Cl)([O:24]C(=O)OC(Cl)(Cl)Cl)Cl.C(N(CC)CC)C.O>ClCCl>[CH2:19]([O:18][C:16]([N:13]1[CH2:12][CH2:11][CH:10]([N:9]2[C:3]3[C:4]([CH3:8])=[CH:5][CH:6]=[CH:7][C:2]=3[NH:1][... | 1 |
C(C)(C)(C)OC(=O)N1C[C@H](CC1)O.ClC1=CC(=C(C=C1)NS(=O)(=O)C1=CC(=C(C=C1)OC)OC)CC1=NC=CC=C1>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC1=CC(=C(C=C1)N([C@H]1CN(CC1)C(=O)OC(C)(C)C)S(=O)(=O)C1=CC(=C(C=C1)OC)OC)CC1=NC=CC=C1 | 3 |
C(OCC)(OCC)(OCC)OCC.NC1=NC=CC=C1N>>C(C)OC1=NC=2C(=NC=CC2)N1 | 3 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:26][CH:27]([CH3:29])[CH3:28])=[C:6]([N:8]2[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][CH2:16][N:17]3[C:21](=[O:22])[C:20]([CH3:23])=[C:19]([CH3:24])[C:18]3=[O:25])[CH2:10][CH2:9]2)[CH:7]=1>CO.[C].[Pd]>[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:26][CH:27]([CH3:29])[CH3:28])=[C:6]([N:8]2[CH2:9][CH2:10]... | 2 |
Cl.Cl[CH2:3][C:4]1[N:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]2=[N:6][C:5]=1[C:13]1[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=1.[CH3:20][C:21]1[CH:26]=[CH:25][N:24]=[C:23]([NH2:27])[N:22]=1>>[Cl:19][C:16]1[CH:17]=[CH:18][C:13]([C:5]2[N:6]=[C:7]3[CH:12]=[CH:11][CH:10]=[CH:9][N:8]3[C:4]=2[CH2:3][NH:27][C:23]2[N:22]=[C:21]... | 1 |
[CH2:1]([N:8]1[CH2:13][CH2:12][CH:11]([NH:14][C:15]2[N:23]=[CH:22][CH:21]=[CH:20][C:16]=2[C:17](O)=O)[CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(Cl)([Cl:26])=O>C(Cl)Cl>[CH2:1]([N:8]1[CH2:13][CH2:12][CH:11]([NH:14][C:15]2[N:23]=[CH:22][CH:21]=[CH:20][C:16]=2[CH2:17][Cl:26])[CH2:10][CH2:9]1)[C:2]1[CH:7]=[... | 1 |
C(C1=CC=CC=C1)NCC(C(=O)OC)C(O)C1=CC(=C(C=C1)Cl)F>>C(C1=CC=CC=C1)NCC(C(O)C1=CC(=C(C=C1)Cl)F)CO | 5 |
COC(CC=1C=C2CCNC2=CC1)=O.ClC=1C2=C(N=C(N1)C=1SC(=CC1)F)CCC2>>COC(CC=1C=C2CCN(C2=CC1)C=1C2=C(N=C(N1)C=1SC(=CC1)F)CCC2)=O | 5 |
ClC1=C(C(=CC=C1)Cl)C1=NNC(=C1)C1=CC(=CC=C1)[N+](=O)[O-]>>ClC1=C(C(=CC=C1)Cl)C1=NNC(=C1)C1=CC(=CC=C1)N | 5 |
C(C1=CC=CC=C1)Br.C(C)C1=C(C=C(C=C1)OC)O>>C(C1=CC=CC=C1)OC=1C=C(C=CC1CC)OC | 5 |
[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([C@@H:20]([O:66][Si:67]([C:70]([CH3:73])([CH3:72])[CH3:71])([CH3:69])[CH3:68])[CH2:21]NCCC2C=CC(NC(C3C=C(S(C4C=C5C(=C(C)C=4)N=CC(C(N)=O)=C5NC4C=CC=C(OC)C=4)(=O)=O)C=CC=3)=O)=CC=2)=[C:13]2[C:18]=1[NH:17][C:16](=[O:19])[CH:15]=[CH:14]2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2... | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5](I)=[CH:4][C:3]=1[CH3:9].[O:10]=[C:11]1[NH:15][CH2:14][C@@H:13]([NH:16][C:17](=[O:23])[O:18][C:19]([CH3:22])([CH3:21])[CH3:20])[CH2:12]1.[F-].[Cs+].CN(C)CCN.[Cl-].[NH4+]>C(#N)C.[Cu](I)I>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([N:15]2[C:11](=[O:10])[CH2:12][C@H:13]([NH:16][C:17](=[O:23])[O:18][C:19]... | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)C1=CC=2C(=C(N=CC2C=2C=NN(C2)C2CCC(CC2)O[Si](C)(C)C(C)(C)C)N)O1)(F)F>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>NC=1N=CC(=C2C1OC(=C2)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=2C=NN(C2)[C@@H]2CC[C@H](CC2)O | 3 |
C(#N)C1=CC=C(C=C1)N(C(OC(C)(C)C)=O)CC1=NC=C(C=C1)C1CCCCC1>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+].[Cl-].[NH4+]>N1N=NN=C1C1=CC=C(C=C1)N(C(OC(C)(C)C)=O)CC1=NC=C(C=C1)C1CCCCC1 | 3 |
[C:1]([C:5]1[N:10]=[C:9](Cl)[C:8]([C:12]([NH:14][S:15]([C:18]2[CH:23]=[CH:22][CH:21]=[C:20]([F:24])[N:19]=2)(=[O:17])=[O:16])=[O:13])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].[C:25]1(B(O)O)[CH2:30][CH2:29][CH2:28][CH2:27][CH:26]=1.C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C... | 2 |
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