smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[OH:1][C:2](C)([CH2:18][CH2:19][CH2:20][CH2:21][CH3:22])/[CH:3]=[CH:4]/[CH:5]1[CH2:7][C:6]1([C:13]([O:15][CH2:16]C)=[O:14])[C:8]([O:10][CH2:11]C)=[O:9].O1CCC[CH2:26][CH:25]1OC1CCCCO1.[O:37]1[CH2:42][CH2:41][CH2:40][CH2:39][CH2:38]1.[CH3:43][CH2:44]OCC.[OH:48][CH:49]([CH:65]([CH3:70])[CH2:66][CH2:67][CH2:68][CH3:69])/[C... | 1 |
COC=1C=C(C=C(C1OC)OC)C=1N=C2C(=NC1)NC=C2C(=O)C2(COC(OC2)(C)C)C>>OCC(C(=O)C1=CNC2=NC=C(N=C21)C2=CC(=C(C(=C2)OC)OC)OC)(C)CO | 5 |
ClC1=C(COC=2C(=NC=CC2)[N+](=O)[O-])C(=CC=C1F)Cl>[Fe].CCO[H].C(C)(=O)O>ClC1=C(COC=2C(=NC=CC2)N)C(=CC=C1F)Cl | 3 |
N1=C(N=CC=C1)C1(CC1)N.IC=1C(=CC(=C(C(=O)O)C1)OC)C>N(C)(C)C=O.C(C)(=O)OCC.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>IC=1C(=CC(=C(C(=O)NC2(CC2)C2=NC=CC=N2)C1)OC)C | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([CH2:8][CH3:9])[N+:5]([O-])=[C:4]([O:11][C:12]2[C:17]([CH3:18])=[CH:16][C:15]([CH3:19])=[CH:14][C:13]=2[CH3:20])[C:3]=1[CH3:21].P(Cl)(Cl)Cl>C(Cl)Cl>[Cl:1][C:2]1[CH:7]=[C:6]([CH2:8][CH3:9])[N:5]=[C:4]([O:11][C:12]2[C:17]([CH3:18])=[CH:16][C:15]([CH3:19])=[CH:14][C:13]=2[CH3:20])[C:3]=1[CH3:21] | 1 |
[S:1]1(=[O:7])(=[O:6])[CH:5]=[CH:4][CH2:3][NH:2]1.[CH3:8][O-:9].[Na+]>CO>[CH3:8][O:9][CH:4]1[CH2:5][S:1](=[O:7])(=[O:6])[NH:2][CH2:3]1 | 1 |
[CH:1]1[C:18]2[CH:17]=[CH:16][C:15]3[C:6](=[CH:7][CH:8]=[C:9]4[C:14]=3[CH:13]=[CH:12][CH:11]=[CH:10]4)[C:5]=2[CH:4]=[C:3]([C:19](OCC)=[O:20])[CH:2]=1.[Li+].[BH4-].Cl>C1COCC1>[CH:1]1[C:18]2[CH:17]=[CH:16][C:15]3[C:6](=[CH:7][CH:8]=[C:9]4[C:14]=3[CH:13]=[CH:12][CH:11]=[CH:10]4)[C:5]=2[CH:4]=[C:3]([CH2:19][OH:20])[CH:2]=1 | 1 |
[K+].C(CC(=O)[O-])(=O)OC.C1(CCC1)C(=O)O>C1CCCO1.ClCCl.[Mg+2].[Cl-].[Cl-]>C1(CCC1)C(CC(=O)O)=O | 3 |
FC1=CC=C(C=C1)C(C(CCN1CCC(CC1)C)=CO)=O>CCO[H].O.NN>O.O.Cl.Cl.FC1=CC=C(C=C1)C1=NNC=C1CCN1CCC(CC1)C | 3 |
[NH2:1][C:2]1[CH:6]=[N:5][N:4]([CH2:7][CH2:8][CH2:9][CH2:10][C:11]#[N:12])[N:3]=1.[CH2:13]([N:15]=[C:16]=[S:17])[CH3:14]>C(#N)C>[CH2:13]([NH:15][C:16](=[S:17])[NH:1][C:2]1[CH:6]=[N:5][N:4]([CH2:7][CH2:8][CH2:9][CH2:10][C:11]#[N:12])[N:3]=1)[CH3:14] | 1 |
N[C@H](CC1=CNC2=CC=CC=C12)CO.BrC=1C=CC(=C(C1)S(=O)(=O)Cl)OCCC>C1CCCO1.C(C)(C)N(C(C)C)CC>BrC=1C=CC(=C(C1)S(=O)(=O)N[C@@H](CO)CC1=CNC2=CC=CC=C12)OCCC | 3 |
C1(CC1)C1=C(NC=2N(C1=O)N=CC2)C>P(=O)(Cl)(Cl)Cl>ClC1=C(C(=NC=2N1N=CC2)C)C2CC2 | 3 |
C(C)(C)(C)[Si](C)(C)Cl.ClC=1C=C(C=C(C1)Cl)SC=1C(=NN(C1CC)CCO)C(=O)OCC>N(C)(C)C=O.c1cnc[nH]1>[Si](C)(C)(C(C)(C)C)OCCN1N=C(C(=C1CC)SC1=CC(=CC(=C1)Cl)Cl)C(=O)OCC | 3 |
NC[C@H](O)C=1C=CC(=C(C1)NS(=O)(=O)C)O.O=C1CCN(CC1)C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC(C)(C)C>>O[C@@H](CNC1CCN(CC1)C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC(C)(C)C)C1=CC(=C(C=C1)O)NS(=O)(=O)C | 5 |
COC(COCCCCCCCCCCCCCC)(COCCCCCCCCCCCCCC)OC>C1CCCO1.Cl>C(CCCCCCCCCCCCC)OCC(COCCCCCCCCCCCCCC)=O | 3 |
C[O:2][C:3](=O)[CH2:4][C:5](=O)[CH3:6].Br[CH2:10][C:11]([C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([C:19]([F:22])([F:21])[F:20])[CH:14]=1)=O.[CH:23]1([CH2:26][NH2:27])[CH2:25][CH2:24]1.[CH:28]1([NH2:34])[CH2:33][CH2:32][CH2:31][CH2:30][CH2:29]1>>[CH:28]1([NH:34][C:3]([C:4]2[CH:10]=[C:11]([C:13]3[CH:18]=[CH:17][CH:16]=[C:15](... | 1 |
P(Br)(Br)[Br:2].[F:5][C:6]([F:25])([F:24])[O:7][C:8]1[CH:13]=[CH:12][C:11](/[CH:14]=[CH:15]/[C:16]2[CH:21]=[CH:20][C:19]([CH2:22]O)=[CH:18][CH:17]=2)=[CH:10][CH:9]=1>C(Cl)Cl>[Br:2][CH2:22][C:19]1[CH:20]=[CH:21][C:16](/[CH:15]=[CH:14]/[C:11]2[CH:12]=[CH:13][C:8]([O:7][C:6]([F:25])([F:24])[F:5])=[CH:9][CH:10]=2)=[CH:17][... | 1 |
CC(C)(OC([N:7]([CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][C:25]([NH:28][S:29]([C:32]2[CH:37]=[CH:36][C:35]([NH:38][C:39]([NH:41][CH2:42][CH2:43][CH2:44][CH2:45][CH2:46][CH3:47])=[O:40])=[CH:34][CH:33]=2)(=[O:31])=[O:30])=[CH:24][CH:23]=1)[CH2:8][C@H:9]([OH:19])[C:10]1[CH:11]=[CH:12][C:13]2[N:14](N=N[N:18]=2)[CH:15]=1)=O)C.... | 1 |
BrC(C=1C=C(C#N)C=CC1)C1=CC=C(C=C1)Cl.N1CC(C1)C(C(C)(C)F)C=1C=C(C=C(C1)F)C=1N=NN(N1)C>CC#N.C(C)(C)N(C(C)C)CC>ClC1=CC=C(C=C1)C(C=1C=C(C#N)C=CC1)N1CC(C1)C(C(C)(C)F)C1=CC(=CC(=C1)C=1N=NN(N1)C)F | 3 |
OC1C2(CCC(C=C2CCC1)=O)C>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>N(=[N+]=[N-])C1C2(CCC(C=C2CCC1)=O)C | 3 |
C(#CC(=O)OC)C(=O)OC.COC1=CC(OC(=C1)C)=O>>COC(C=1C(C(=O)OC)=C(C=C(C1)OC)C)=O | 3 |
[N+:1]([C:4]1[CH:22]=[CH:21][C:7]([C:8]([N:10]2[C:16]3[CH:17]=[CH:18][CH:19]=[CH:20][C:15]=3[N:14]=[CH:13][CH:12]=[CH:11]2)=[O:9])=[C:6]([Cl:23])[CH:5]=1)([O-:3])=[O:2].Br[CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27].C1CCN2C(=NCCC2)CC1>C(#N)C>[N+:1]([C:4]1[CH:22]=[CH:21][C:7]([C:8]([N:10]2[C:16]3[CH:17]=[CH:18][CH:19]=... | 1 |
C(C)OC(CN1N=C(C(=C1CC)CC1=C2CCCC2=C(C(=C1)C)OC)CC)=O>>C(C)C1=NN(C(=C1CC1=C2CCCC2=C(C(=C1)C)OC)CC)CC(=O)O | 5 |
[CH3:1][C:2]12[CH2:8][CH:5]([CH2:6][CH2:7]1)[C:4]([CH3:10])([CH3:9])[CH:3]2[NH2:11].[Cl:12][CH2:13][C:14](Cl)=[O:15]>C(Cl)Cl.C(N(CC)CC)C>[Cl:12][CH2:13][C:14]([NH:11][CH:3]1[C:4]([CH3:10])([CH3:9])[CH:5]2[CH2:8][C:2]1([CH3:1])[CH2:7][CH2:6]2)=[O:15] | 1 |
ClCCCI.FC1=NC=CC=C1I>>ClCCCC=1C(=NC=CC1I)F | 5 |
[NH2:1][CH2:2][C:3]([NH:5][C:6]1[S:7][CH:8]=[CH:9][C:10]=1[C:11]([C:13]1[CH:22]=[CH:21][C:16]([C:17]([O:19][CH3:20])=[O:18])=[CH:15][CH:14]=1)=O)=[O:4].C(O)(=O)C>CO>[O:4]=[C:3]1[NH:5][C:6]2[S:7][CH:8]=[CH:9][C:10]=2[C:11]([C:13]2[CH:22]=[CH:21][C:16]([C:17]([O:19][CH3:20])=[O:18])=[CH:15][CH:14]=2)=[N:1][CH2:2]1 | 1 |
C1(CC1)C(C(C)C)N1C(C(=C(C=C1)OC)C#N)=O>>BrC=1C(=C(C(N(C1)C(C(C)C)C1CC1)=O)C#N)OC | 5 |
[Si]([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][C:16]([O:18][CH2:19][C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)=[O:17])=[C:11]([CH:26]2[CH2:28][CH2:27]2)[CH:10]=1)(C(C)(C)C)(C)C.[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O>O1CCCC1>[CH:26]1([C:11]2[CH:10]=[C:9]([OH:8])[CH:14]=[CH:13][C:12]=2[CH2:15][C:16]([O:18][CH2:19][C:20]2[... | 1 |
C(C)(C)(C)C1=CC=C(CBr)C=C1.FC(C(=O)NCCC=1SC=C(N1)C)(F)F>N(C)(C)C=O.[H-].[Na+]>C(C)(C)(C)C1=CC=C(CN(C(C(F)(F)F)=O)CCC=2SC=C(N2)C)C=C1 | 3 |
CO[C:3](=[O:32])[CH:4]([C:15]1[N:19]2[CH:20]=[C:21]([CH3:24])[CH:22]=[CH:23][C:18]2=[N:17][C:16]=1[C:25]1[CH:30]=[CH:29][C:28]([CH3:31])=[CH:27][CH:26]=1)[CH2:5][CH2:6][CH2:7][NH:8]S(C(C)(C)C)=O.Cl>CO.CO.CCOC(C)=O>[CH3:24][C:21]1[CH:22]=[CH:23][C:18]2[N:19]([C:15]([CH:4]3[CH2:5][CH2:6][CH2:7][NH:8][C:3]3=[O:32])=[C:16]... | 1 |
CS(=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)N.CC=1C=C2C=CC=NC2=C(C1)C(=O)O.CC1=NC2=C(C=CC=C2C=C1)C(=O)NC1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)C>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>CC=1C=C2C=CC=NC2=C(C1)C(=O)NC1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)C | 3 |
C(C)(=O)OC(C)=O.[C@@H]1([C@H](O)[C@H](O)[C@@H](CO)O1)N1C(=O)N=C(N)C=C1>>C(C)(=O)NC1=NC(N([C@H]2[C@H](O)[C@H](O)[C@@H](CO)O2)C=C1)=O | 5 |
C(C=C)Br.O=CC1=CC(OC)=C(O)C=C1>>COC=1C=C(C=O)C=CC1OCC=C | 5 |
FC1=CC=C([C@@H](C)O)C=C1.C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=C(C=C(C=C1)C=1SC(=CC1C(N)=O)Cl)[N+](=O)[O-]>>C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=C(C=C(C=C1)C=1SC(=CC1NC(=O)O[C@H](C)C1=CC=C(C=C1)F)Cl)[N+](=O)[O-] | 5 |
[CH3:1][Li].[Br:3][C:4]1[CH:5]=[C:6]2[NH:12][C:11](=[O:13])[C:10]3([CH2:18][CH2:17][C:16](=[O:19])[CH2:15][CH2:14]3)[C:7]2=[N:8][CH:9]=1.[Cl-].[NH4+]>O1CCCC1>[Br:3][C:4]1[CH:5]=[C:6]2[NH:12][C:11](=[O:13])[C:10]3([CH2:18][CH2:17][C:16]([OH:19])([CH3:1])[CH2:15][CH2:14]3)[C:7]2=[N:8][CH:9]=1 | 1 |
[Br-].N1=C(C=CC=C1)[Zn+].ClC=1C=CC2=C(C1)C1=NC=CC=C1O2>>N1=C(C=CC=C1)C=1C=CC2=C(C1)C1=NC=CC=C1O2 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][C:9]2[C:17]3[C:12](=[CH:13][C:14]([CH3:18])=[CH:15][CH:16]=3)[NH:11][C:10]=2[C:19]([OH:21])=[O:20])=[CH:4][CH:3]=1.[Cl:22]C1C=C(SSC2C=CC(Cl)=C(Cl)C=2)C=CC=1Cl>>[Cl:22][C:7]1[CH:6]=[C:5]([S:8][C:9]2[C:17]3[C:12](=[CH:13][C:14]([CH3:18])=[CH:15][CH:16]=3)[NH:11][C:10]=2[C:19]([OH:21])... | 1 |
[CH:1]1([C@H:7]([NH:16][C:17]([C:19]2[C:28]([NH:29][C:30]([NH:32][C:33]3[C:38]([CH3:39])=[CH:37][C:36]([CH3:40])=[CH:35][C:34]=3[CH3:41])=[O:31])=[CH:27][C:26]3[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=3)[CH:20]=2)=[O:18])[CH2:8][C:9]([O:11]C(C)(C)C)=[O:10])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH:... | 2 |
FC1=CC=C(C=C1)S(=O)(=O)Cl.[N+](=O)([O-])C1=CC2=C(OC(CN2)C(=O)OCC)C=C1>C1CCCO1.c1ccncc1.C(C)(=O)OCC>FC1=CC=C(C=C1)S(=O)(=O)N1C2=C(OC(C1)C(=O)OCC)C=CC(=C2)[N+](=O)[O-] | 3 |
O([K])C#N.NC1=C(C(=O)O)C=C(C(=C1)F)F>>FC=1C=C2C(NC(NC2=CC1F)=O)=O | 5 |
C1COCCN1.ClC1=NC=CC(=C1)C=1OC(=NN1)C=1C(=NOC1C)C1=CC=CC=C1>CS(=O)C>CC1=C(C(=NO1)C1=CC=CC=C1)C1=NN=C(O1)C1=CC(=NC=C1)N1CCOCC1 | 3 |
OC1CNCCC1.CN1C(=NC2=C1C=CC(=C2)C(=O)NCC(=O)O)NC=2SC1=C(N2)C=CC(=C1)OC(F)(F)F>>OC1CN(CCC1)C(CNC(=O)C1=CC2=C(N(C(=N2)NC=2SC3=C(N2)C=CC(=C3)OC(F)(F)F)C)C=C1)=O | 5 |
C(OC([N:8]1[CH2:13][CH2:12][N:11]([S:14]([C:17]2[CH:18]=[C:19]([CH:23]=[CH:24][C:25]=2[O:26][C:27]2[CH:32]=[C:31]([CH3:33])[CH:30]=[C:29]([CH3:34])[CH:28]=2)[C:20]([OH:22])=[O:21])(=[O:16])=[O:15])[CH2:10][CH2:9]1)=O)(C)(C)C.[ClH:35]>O1CCOCC1>[ClH:35].[CH3:33][C:31]1[CH:32]=[C:27]([CH:28]=[C:29]([CH3:34])[CH:30]=1)[O:2... | 2 |
C1(=CC=CC=C1)C(C1=CC=C(C=C1)/C=C/C(=O)OCC)=C1CC(CC(C1)(C)C)(C)C>C1CCCO1.CCO[H].[OH-].[Na+]>C1(=CC=CC=C1)C(C1=CC=C(C=C1)/C=C/C(=O)O)=C1CC(CC(C1)(C)C)(C)C | 3 |
C[Si](CCOCN1C=CC2=C1N=CN=C2N2C[C@@H](CC2)NC2=NC=C(C#N)C=C2)(C)C>>C(C)N(C1=NC=C(C#N)C=C1)[C@H]1CN(CC1)C=1C2=C(N=CN1)N(C=C2)COCC[Si](C)(C)C | 5 |
CN(C1=NC=CC(=N1)C=1C=C(C2=CC(=CC=C2C1)OC)NC(OC(C)(C)C)=O)C>>Cl.NC1=CC(=CC2=CC=C(C=C12)OC)C1=NC(=NC=C1)N(C)C | 5 |
C(CC(=O)OCC)(=O)OCC.BrCC1=C(C=C(C=C1)C(F)(F)F)CBr>CCO[H].[Na]>FC(C=1C=C2CC(CC2=CC1)(C(=O)O)C(=O)O)(F)F | 3 |
[C:1]12([NH2:11])[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[F:12][C:13]1[CH:20]=[C:19]([F:21])[CH:18]=[CH:17][C:14]=1[CH:15]=O>>[C:1]12([NH:11][CH2:15][C:14]3[CH:17]=[CH:18][C:19]([F:21])=[CH:20][C:13]=3[F:12])[CH2:8][CH:7]3[CH2:6][CH:5]([CH2:4][CH:3]([CH2:9]3)[CH2:2]1)[CH2:10]2 | 2 |
C(C)I.ClC1=CC2=C(C=N1)C(NN2C(=O)OC(C)(C)C)=O>>ClC1=CC2=C(C=N1)C(=NN2C(=O)OC(C)(C)C)OCC | 5 |
NC1=CC=C2C=CN=CC2=C1.O.O.O.[O-]C1=CC=CC=C1.[Na+].BrC=1C=C(C=NC1C#N)N[C@H]1[C@H](CCCC1)NC(OC(C)(C)C)=O>>N[C@@H]1[C@@H](CCCC1)NC=1C=C(C(=NC1)C#N)NC1=CC=C2C=CN=CC2=C1 | 5 |
C(C)(C)(C)OC(=O)N1C([C@@]2(C3=CC(=CC=C13)OC)[C@@H](C2)C2=CC=C1C(=NN(C1=C2)C(=O)OC(C)(C)C)NC2=CC=CC=1C(COC12)O)=O>CS(=O)C.I(=O)(=O)C1=C(C(=O)O)C=CC=C1>C(C)(C)(C)OC(=O)N1C([C@@]2(C3=CC(=CC=C13)OC)[C@@H](C2)C2=CC=C1C(=NN(C1=C2)C(=O)OC(C)(C)C)NC2=CC=CC=1C(COC12)=O)=O | 3 |
Cl.COC([C@@H](N)CC1=CC=CC=C1)=O>C1CCCO1.CCN(CC)CC.ClC(=O)OCC>C(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC | 3 |
C(C1=CC=CC=C1)OC=1C(C(=CN(C1C(NCC1=CC(=CC=C1)Cl)=O)CC(OC)OC)C(=O)O)=O>>ClC=1C=C(CNC(=O)C=2N(C=C(C(C2OCC2=CC=CC=C2)=O)CO)CC(OC)OC)C=CC1 | 5 |
Cl.N[C@@H:3]1[CH2:7][CH2:6][CH2:5][C@H:4]1O.[CH:9](=O)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.C([N:19]([CH2:22][CH3:23])[CH2:20][CH3:21])C.C(O[BH-]([O:33][C:34](=O)[CH3:35])OC(=O)C)(=O)C.[Na+].Cl[CH2:39]CCl>ClCCl>[CH2:9]([N:19]([CH2:20][C:21]1[CH:4]=[CH:5][CH:6]=[CH:7][CH:3]=1)[C@@H:22]1[CH2:23][CH2:39][CH2:35][... | 1 |
Cl.CN.OC(C(=O)O)C1=CC=C(C=C1)C1=NOC(=N1)C=1C=NN(C1C(F)(F)F)C1=CC=CC=C1>>OC(C(=O)NC)C1=CC=C(C=C1)C1=NOC(=N1)C=1C=NN(C1C(F)(F)F)C1=CC=CC=C1 | 5 |
C([N:8]1[CH2:13][CH2:12][CH:11]([OH:14])[CH2:10][CH2:9]1)(OC(C)(C)C)=O.CC(C)([O-])C.[Na+].[CH2:21]([C:25]1[CH:26]=[C:27]2[C:32](=[C:33](F)[CH:34]=1)[N:31]=[CH:30][CH:29]=[CH:28]2)[CH2:22][CH2:23][CH3:24].[Na].C(N1CCC(O)CC1)(OC(C)(C)C)=O.[Cl-].[NH4+].Cl.C(O)(C)C>CN1CCCC1=O.CN(C=O)C.O.C(O)(=O)C.C(OCC)(=O)C>[CH2:21]([C:25... | 1 |
[CH3:1][C:2]1[C:15]2[NH:14][C:13]3[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=3)[S:7][C:6]=2[CH:5]=[CH:4][C:3]=1[CH3:16].[H-].[Na+].[Cl:19][CH2:20][CH2:21][CH2:22]I.O>CN(C=O)C>[CH3:1][C:2]1[C:15]2[N:14]([CH2:22][CH2:21][CH2:20][Cl:19])[C:13]3[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=3)[S:7][C:6]=2[CH:5]=[CH:4][C:3]=1[CH3:16] | 1 |
C1=CC(=CC=C1C(=O)CBr)O.C1(=CC=CC=C1)C1CC2C(CNC2)C1>>OC1=CC=C(C=C1)C(CN1CC2C(C1)CC(C2)C2=CC=CC=C2)=O | 5 |
[CH:1]([O-])([O-])OCC.[CH3:7][C:8]1[CH:29]=[CH:28][C:27]([CH3:30])=[CH:26][C:9]=1[O:10][CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[C:18](=[N:23][O:24][CH3:25])[C:19]([NH:21][NH2:22])=[O:20]>O>[CH3:25][O:24][N:23]=[C:18]([C:19]1[O:20][CH:1]=[N:22][N:21]=1)[C:13]1[CH:14]=[CH:15][CH:16]=[CH:17][C:12]=1[CH2:11][O... | 1 |
ClC1=CC(=C(OC2=CC(=C(C=C2F)S(=O)(=O)N(C2=NC=NS2)CC2=C(C=C(C=C2)OC)OC)F)C=C1)C1=CN(C(C=2N1C=NC2)=O)CC2=CC=C(C=C2)OC>>ClC1=CC(=C(OC2=CC(=C(C=C2F)S(=O)(=O)NC2=NC=NS2)F)C=C1)C1=CNC(C=2N1C=NC2)=O | 5 |
[CH:1]1([C:7]2[C:8]3[CH:9]=[CH:10][C:11]([C:34]([O:36][CH3:37])=[O:35])=[CH:12][C:13]=3[N:14]3[CH2:21][C:20](=O)[N:19]([CH2:23][CH2:24][N:25]([CH3:27])[CH3:26])[CH2:18][C:17]4[CH:28]=[C:29]([O:32][CH3:33])[CH:30]=[CH:31][C:16]=4[C:15]=23)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.CO>C1COCC1>[CH:1]1([C:7]2[C:8]3[CH:9]=[CH:10]... | 1 |
[CH2:1]([NH:3][C:4]([NH:6][C:7]1[N:12]=[CH:11][C:10]([C:13]2[CH:14]=[N:15][CH:16]=[C:17]([C:19]([NH:21][NH2:22])=[O:20])[CH:18]=2)=[C:9]([C:23]2[S:24][CH:25]=[C:26]([C:28]([F:31])([F:30])[F:29])[N:27]=2)[CH:8]=1)=[O:5])[CH3:2].C(=O)(O)[O-].[Na+].[N:37]#[C:38]Br>O1CCOCC1.O>[NH2:37][C:38]1[O:20][C:19]([C:17]2[CH:18]=[C:1... | 2 |
[Br:1][C:2]1[C:3]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[CH:4][C:5]2[NH:10][C:9](=[O:11])[CH2:8][O:7][C:6]=2[N:12]=1.C(=O)([O-])[O-].[K+].[K+].[F:25][C:26]([F:30])([F:29])[CH2:27]I>CN(C=O)C.O>[Br:1][C:2]1[C:3]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[CH:4][C:5]2[N:10]([CH2:27][C:26]([F:30])([F:29])[F:... | 1 |
C(C)(C)(C)OC(=O)N1[C@H](CCC1)C=1SC(=CC1)C(=O)O>N(C)(C)C=O.c1ccncc1.C(=O)(C=1NC=CN1)C=1NC=CN1>C(N)(=O)C1=CC=CC=2NC(=NC21)C2=CC=C(S2)[C@@H]2N(CCC2)C(=O)OC(C)(C)C | 3 |
C1(=CC=CC=C1)C(N1C(C(=CC=C1)C(=O)N[C@H](C(=O)OCC)CCCNC(CC(=O)OCC)=N)=O)C1=CC=CC=C1.C(=O)(C(F)(F)F)O>>C(=O)(O)CC(=N)NCCC[C@@H](C(=O)O)NC(=O)C=1C(N(C=CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)=O.C(=O)(C(F)(F)F)O | 5 |
[N+](=O)([O-])C=1C(=NC=CC1O)O>CC#N.N(C)(C)C=O.C(C(=O)Cl)(=O)Cl>ClC1=C(C(NC=C1)=O)[N+](=O)[O-] | 3 |
O=S1(CCC(CC1)OC1=CC(=C(C(=C1)C)C1=CC(=CC=C1)CO)C)=O.COC(C[C@@H]1COC2=C1C=CC(=C2)O)=O>C1(=CC=CC=C1)C.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>COC(C[C@@H]1COC2=C1C=CC(=C2)OCC=2C=C(C=CC2)C2=C(C=C(C=C2C)OC2CCS(CC2)(=O)=O)C)=O | 3 |
[CH2:1]([C@H:3]1[N:8](CC2C=CC=CC=2)[CH2:7][C@@H:6]([CH2:16][OH:17])[O:5][CH2:4]1)[CH3:2]>CO.[Pd]>[CH2:1]([C@H:3]1[NH:8][CH2:7][C@@H:6]([CH2:16][OH:17])[O:5][CH2:4]1)[CH3:2] | 1 |
[CH:1]([N:4]1[CH2:10][CH2:9][C:8]2[S:11][C:12]([NH:14][C:15]3[N:20]=[C:19]([CH3:21])[CH:18]=[CH:17][N:16]=3)=[N:13][C:7]=2[C:6]2=[CH:22][N:23](CC3C=CC(OC)=CC=3)[N:24]=[C:5]12)([CH3:3])[CH3:2]>C(O)(C(F)(F)F)=O.CCOC(C)=O>[CH:1]([N:4]1[CH2:10][CH2:9][C:8]2[S:11][C:12]([NH:14][C:15]3[N:20]=[C:19]([CH3:21])[CH:18]=[CH:17][N... | 2 |
[C@H:1]12[CH2:25][C@H:4]([N:5]([C:7]([C:9]3[N:13]4[CH:14]=[C:15]([C:19](N(OC)C)=[O:20])[CH:16]=[C:17]([Br:18])[C:12]4=[N:11][CH:10]=3)=[O:8])[CH2:6]1)[CH2:3][O:2]2.Cl.[CH2:27]1COCC1>>[C@H:1]12[CH2:25][C@H:4]([N:5]([C:7]([C:9]3[N:13]4[CH:14]=[C:15]([C:19](=[O:20])[CH3:27])[CH:16]=[C:17]([Br:18])[C:12]4=[N:11][CH:10]=3)=... | 1 |
C1(=CC=CC=C1)C=O.C1COCCN1>C1(=CC=CC=C1)[SiH3].[I-].C(CCC)[Sn](CCCCCCN1C=[N+](C=C1)C)(Cl)CCCC>C(C1=CC=CC=C1)N1CCOCC1 | 3 |
NC1=C(C(=NN1C1(CC1)C)C1=C(C=C(C=C1)Br)F)C#N>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]>NC1=C(C(=NN1C1(CC1)C)C1=C(C=C(C=C1)B1OC(C(O1)(C)C)(C)C)F)C#N | 3 |
[CH2:1]([C:3]1[C:4](O)=[N:5][CH:6]=[CH:7][N:8]=1)[CH3:2].P(Cl)(Cl)([Cl:12])=O>>[Cl:12][C:4]1[C:3]([CH2:1][CH3:2])=[N:8][CH:7]=[CH:6][N:5]=1 | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([S:8][CH3:9])[CH:5]=[CH:4][C:3]=1[C:10]#[C:11][C:12]([CH:14]1[CH2:16][CH2:15]1)=[O:13].[CH3:17][CH2:18][O:19][C:20](/[C:22](/Cl)=[N:23]\[OH:24])=[O:21]>C1(C)C=CC=CC=1>[Cl:1][C:2]1[CH:7]=[C:6]([S:8][CH3:9])[CH:5]=[CH:4][C:3]=1[C:10]1[O:24][N:23]=[C:22]([C:20]([O:19][CH2:18][CH3:17])=[O:21])[C:11... | 1 |
ClC1=CC2=C(SC(=C2)C(=O)OC)C=C1>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>ClC=1C=CC2=C(C=C(S2)CO)C1 | 3 |
O[C@@H]1CN(C[C@@H](C1)NC=1C2=C(N=CN1)N(C=C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)OC(C)(C)C>>O=C1CN(C[C@@H](C1)NC=1C2=C(N=CN1)N(C=C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)OC(C)(C)C | 5 |
[Cl-].[NH4+].[N+:3]([C:6]1[CH:11]=[CH:10][C:9]([N:12]2[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]2)=[CH:8][CH:7]=1)([O-])=O>O.C1COCC1.[Fe]>[N:12]1([C:9]2[CH:8]=[CH:7][C:6]([NH2:3])=[CH:11][CH:10]=2)[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1 | 1 |
NC=1C(N(C(N(C1N)CC(C)C)=O)C)=O.COC=1C=C2C(=CN=C(C2=CC1OC)C)CC(=O)O>O.CO[H].Cl.CN(CCCN=C=NCC)C>COC=1C=C2C(=CN=C(C2=CC1OC)C)CC1=NC=2N(C(N(C(C2N1)=O)C)=O)CC(C)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C1=CC=CC=C1)N1CCC(CC1)(O)CN>ClCCl>C(C)(C)(C)OC(NCC1(CCN(CC1)CC1=CC=CC=C1)O)=O | 3 |
CC1=C(C(=CC(=C1)C)C)NC(=O)NC=1C(=NC2=CC=CC=C2C1)C(=O)N[C@@H](CCCC)C(=O)OC>>CC1=C(C(=CC(=C1)C)C)NC(=O)NC=1C(=NC2=CC=CC=C2C1)C(=O)N[C@@H](CCCC)C(=O)O | 5 |
CC(C)(C)OC(=O)N1[C@@H](CC1)C(=O)N[C@H](/C=C/C(=O)O)CC(C)C.CNC=1SC(=NN1)C(F)(F)F>N(C)(C)C=O.ClCCl.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>CC(C[C@@H](\C=C\C(=O)N(C=1SC(=NN1)C(F)(F)F)C)NC(=O)[C@H]1N(CC1)C(=O)OC(C)(C)C)C | 3 |
ClC=1C=C2CCC(C2=CC1OC)(C#N)CC#N>S(O)(O)(=O)=O.C(C)(=O)O>ClC=1C=C2CCC3(C(NC(C3)=O)=O)C2=CC1OC | 3 |
C(=O)OCC.C1=C(C=CC=2C3=CC=CC=C3CC12)C(=O)O>N(C)(C)C=O.CC(C)(C)[O-].[K+]>C(=O)(O)C1=CC=2C(C3=CC=CC=C3C2C=C1)C=O | 3 |
[NH2:1][C:2]1[N:10]=[CH:9][CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].[Cl:11][CH2:12][CH:13]=O>>[ClH:11].[N:1]1[CH:12]=[CH:13][N:10]2[CH:9]=[CH:8][CH:7]=[C:3]([C:4]([OH:6])=[O:5])[C:2]=12 | 1 |
FC=1C=C(C=CC1OC1=C2C(=NC=C1)N(C=C2C=C)S(=O)(=O)C2=CC=C(C=C2)C)NC(C)=O>O(O[H])[H].C1CCCO1.B>FC=1C=C(C=CC1OC1=C2C(=NC=C1)N(C=C2CCO)S(=O)(=O)C2=CC=C(C=C2)C)NC(C)=O | 3 |
[CH:1]1([C:4]2[C:5]([CH:18]([CH2:23][CH2:24][C:25]([O:27][CH3:28])=[O:26])[CH2:19][C:20]([O-])=[O:21])=[N:6][O:7][C:8]=2[CH:9]2[CH2:12][CH:11]([CH2:13][C:14]([CH3:17])([CH3:16])[CH3:15])[CH2:10]2)[CH2:3][CH2:2]1.[Cl:29][C:30]1[CH:35]=[CH:34][C:33]([NH2:36])=[C:32]([CH3:37])[CH:31]=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C... | 1 |
OCCCCCCCCNC(OC(C)(C)C)=O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)OCCCCCCCCNC(=O)OC(C)(C)C | 3 |
ClC=1C=C(C=CC1F)C1=CC=C(C=C1)C[C@H](COC)NC(=O)C=1C=C(C=CC1OC)C1=CC=C(C=C1)C(F)(F)F>ClCCl.CSC>ClC=1C=C(C=CC1F)C1=CC=C(C=C1)C[C@H](COC)NC(=O)C=1C=C(C=CC1O)C1=CC=C(C=C1)C(F)(F)F | 3 |
N1CCC1.FC=1C(=C(N)C=CC1)[N+](=O)[O-]>CC#N.C([O-])([O-])=O.[K+].[K+]>N1(CCC1)C=1C(=C(N)C=CC1)[N+](=O)[O-] | 3 |
C(C)(=O)C1CC2=CC=CC=C2C1>C(C)OCC.BrBr>BrCC(=O)C1CC2=CC=CC=C2C1 | 3 |
[CH3:1][O:2][C:3](=[O:26])[CH2:4][CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][NH:13][CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]3[S:22][CH:23]=[CH:24][N:25]=3)=[CH:17][CH:16]=2)[CH:7]=1.[Cl:27][C:28]1[CH:33]=[CH:32][C:31]([S:34](Cl)(=[O:36])=[O:35])=[CH:30][CH:29]=1>C(N(CC)CC)C>[CH3:1][O:2][C:3](=[O:26])[CH2:4][CH2... | 1 |
C([N:8]1[CH2:17][CH2:16][C:15]2[N:14]=[C:13]3[CH:18]=[CH:19][CH:20]=[CH:21][C:12]3=[CH:11][C:10]=2[CH2:9]1)C1C=CC=CC=1>FC(F)(F)C(O)=O.[Pt]=O>[CH2:9]1[NH:8][CH2:17][CH2:16][C:15]2[N:14]=[C:13]3[CH2:18][CH2:19][CH2:20][CH2:21][C:12]3=[CH:11][C:10]1=2 | 1 |
C([N:8]1[CH2:13][CH2:12][C:11]([OH:21])([C:14]2[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=2)[CH2:10][CH2:9]1)C1C=CC=CC=1.C(OCC)(=O)C.[H][H]>[Pd].C(O)C>[OH:21][C:11]1([C:14]2[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=2)[CH2:12][CH2:13][NH:8][CH2:9][CH2:10]1 | 1 |
[C@@H:1]1([O:12][C:13]2[C:17]([CH2:18][C:19]3[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=3)=[C:16]([CH3:27])[NH:15][N:14]=2)[O:9][C@H:8]([CH2:10][OH:11])[C@@H:6]([OH:7])[C@H:4]([OH:5])[C@H:2]1[OH:3].I[CH2:29][CH3:30]>>[CH2:29]([N:15]1[C:16]([CH3:27])=[C:17]([CH2:18][C:19]2[CH:24]=[CH:23][C:22]([O:25][CH3:26])=... | 1 |
[CH3:1][O:2][C:3]1[CH:10]=[CH:9][C:6]([CH2:7][OH:8])=[CH:5][CH:4]=1.[H-].[Na+].[Cl:13][C:14]([Cl:18])([Cl:17])[C:15]#[N:16]>C(OCC)C>[CH3:1][O:2][C:3]1[CH:10]=[CH:9][C:6]([CH2:7][O:8][C:15](=[NH:16])[C:14]([Cl:18])([Cl:17])[Cl:13])=[CH:5][CH:4]=1 | 1 |
C1(=CC=CC=C1)O.BrC1=CC(=C(C=C1)C(C)O)F>>BrC1=CC(=C(C=C1)C(C)OC1=CC=CC=C1)F | 5 |
[C:1]([O:4][CH2:5][C:6]1[CH:11]=[CH:10][N:9]=[C:8]2[N:12]([C:18]3[CH:23]=[CH:22][C:21]([O:24][Si](C(C)C)(C(C)C)C(C)C)=[CH:20][CH:19]=3)[C:13](=[O:17])[N:14]([CH2:15][CH3:16])[C:7]=12)(=[O:3])[CH3:2].[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O>C1COCC1>[C:1]([O:4][CH2:5][C:6]1[CH:11]=[CH:10][N:9]=[C:8]2[N:12]([C:18]3[CH:19]=[CH:20... | 1 |
[CH3:1][C:2]1([CH2:14][OH:15])[O:7][C:6]2=[N:8][C:9]([N+:11]([O-:13])=[O:12])=[CH:10][N:5]2[CH2:4][CH2:3]1.[H-].[Na+].[Br:18][C:19]1[CH:20]=[CH:21][C:22](F)=[N:23][CH:24]=1.C(=O)=O.CC(C)=O>CN(C=O)C>[Br:18][C:19]1[CH:20]=[CH:21][C:22]([O:15][CH2:14][C:2]2([CH3:1])[O:7][C:6]3=[N:8][C:9]([N+:11]([O-:13])=[O:12])=[CH:10][N... | 1 |
[F:1][CH:2]([F:23])[O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[CH:18]=[CH:17][CH:16]=[C:15]3[C:11]=2[CH2:12][CH2:13][C:14]3=[O:19])=[C:6]([OH:20])[C:5]=1[O:21][CH3:22].C(=O)([O-])[O-].[K+].[K+].[CH2:30](Br)[CH:31]([CH3:33])[CH3:32]>C(#N)C>[F:1][CH:2]([F:23])[O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[CH:18]=[CH:17][CH:16]=[C:15]3[... | 1 |
NC1=C(C(=NC(=C1F)Cl)C(=O)OC)Cl.FC=1C(=CC=C2C=CN(C12)[Si](C(C)C)(C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C>CC#N.O.CO[H].c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[K+].[K+].CC(=O)CC(C)C>NC1=C(C(=NC(=C1F)C1=CC=C2C=CC(C2=C1F)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC)Cl | 3 |
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