smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(N(S(F)(F)[F:7])CC)C.O[C:11]1([CH3:24])[CH2:15][CH2:14][CH2:13][CH:12]1[NH:16][C:17](=[O:23])[O:18][C:19]([CH3:22])([CH3:21])[CH3:20]>ClCCl>[F:7][C:11]1([CH3:24])[CH2:15][CH2:14][CH2:13][CH:12]1[NH:16][C:17](=[O:23])[O:18][C:19]([CH3:22])([CH3:21])[CH3:20] | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:12][C@@H:11]([OH:13])[CH2:10][C@@H:9]1[C:14]([OH:16])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].CC[N:19]=C=NCCCN(C)C.Cl.C1C=C2N=NN(O)C2=CC=1.O.N>C(#N)C>[C:14]([C@H:9]1[CH2:10][C@H:11]([OH:13])[CH2:12][N:8]1[C:6]([O:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[O:7])(=[O:16])[NH2:19] | 2 |
[C:1]1([CH:7]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[N:8]2[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH:20]([NH:33][CH2:34][C:35](O)=[O:36])([C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.C(Cl)CCl>C(Cl)Cl.CN(C)C1C=CN=CC=1>[CH:20]([... | 2 |
C(CC)=O.BrC1=CC=CC2=C1N1C(=N2)N(CCCC1)C1=C(C=C(C=C1)Cl)Cl>C1CCCO1.C(CCC)[Li]>ClC1=C(C=CC(=C1)Cl)N1CCCCN2C1=NC1=C2C(=CC=C1)C(CC)O | 3 |
CN1N=CC=C1B(O)O.FC=1C(=C(C=CC1)[C@]1(C=C(CC1)OS(=O)(=O)C(F)(F)F)C(=O)OC)C>>FC=1C(=C(C=CC1)[C@]1(C=C(CC1)C1=CC=NN1C)C(=O)OC)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([CH2:8][CH3:9])[C:3]=1[CH2:10][S:11][C:12]1[N:17]=[C:16]([OH:18])[CH:15]=[C:14]([C:19]([F:22])([F:21])[F:20])[N:13]=1.Cl.O1CCOCC1>CO>[ClH:1].[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([CH2:8][CH3:9])[C:3]=1[CH2:10][S:11][C:12]1[N:17]=[C:16]([OH:18])[CH:15]=[C:14]([C:19]([F:22])([F:20])[F:... | 1 |
[C:1](=[O:4])([O-])[O-].[K+].[K+].[OH:7][C:8]1[CH:9]=[C:10]([C:16]#[N:17])[CH:11]=[C:12]([CH:15]=1)[C:13]#[N:14].Cl[C:19]1[N:24]=[C:23](Cl)[CH:22]=[CH:21][N:20]=1>CN(C)C=O.O>[C:16]([C:10]1[CH:9]=[C:8]([CH:15]=[C:12]([C:13]#[N:14])[CH:11]=1)[O:7][C:21]1[CH:22]=[CH:23][N:24]=[C:19]([O:4][C:1]2[CH:9]=[C:10]([C:16]#[N:17])... | 2 |
O=CCNC(OC(C)(C)C)=O.N[C@H](C(=O)NC=1SC=CN1)CC1CCCCC1>>C(C)(C)(C)OC(NCCN[C@@H](CC1CCCCC1)C(NC=1SC=CN1)=O)=O | 5 |
NC1=C2C=CN=CC2=CC=C1.C(C)(C)(C)OC(=O)N1CC(CC1)=O>>C1=NC=CC2=C(C=CC=C12)NC1CN(CC1)C(=O)OC(C)(C)C | 5 |
C(#N)CC(=O)OC(C)(C)C.C(C1=CC=CC=C1)OC(=O)N1CC(CCC1)C=O.COC1=CC=C(COC2=C(C=CC=C2)C(C)=O)C=C1>>NC1=C(C(=O)OC(C)(C)C)C(=CC(=N1)C1=C(C=CC=C1)OCC1=CC=C(C=C1)OC)C1CN(CCC1)C(=O)OCC1=CC=CC=C1 | 5 |
[Cl:1][C:2]1[S:6][C:5]([C:7]2[N:8]=[CH:9][O:10][C:11]=2[CH2:12][CH2:13][CH2:14][CH2:15][OH:16])=[CH:4][CH:3]=1.[CH3:17][O:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=1O.C(P(CCCC)CCCC)CCC.N(C(OCC)=O)=NC(OCC)=O>C1(C)C=CC=CC=1.O1CCCC1>[Cl:1][C:2]1[S:6][C:5]([C:7]2[N:8]=[CH:9][O:10][C:11]=2[CH2:12][CH2:13][CH2:14][CH2:1... | 1 |
FC1=C(C=CC(=C1CCO)[N+](=O)[O-])N1C(C2=CC=CC=C2C1=O)=O>CO[H].[HH].[Pd]>NC1=C(C(=C(C=C1)N1C(C2=CC=CC=C2C1=O)=O)F)CCO | 3 |
[N+](=O)([O-])C1=C(C=CC=C1)N1CCN(CC1)C(=O)OC(C)(C)C>>NC1=C(C=CC=C1)N1CCN(CC1)C(=O)OC(C)(C)C | 5 |
Br[C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH2:12][CH:11]([CH2:13][NH:14][C:15](=[O:21])[O:16][C:17]([CH3:20])([CH3:19])[CH3:18])[O:10][N:9]=2)=[N:6][CH:7]=1.[F:22][C:23]1[CH:24]=[C:25]([N:38]2[CH2:42][C@H:41]([CH2:43][N:44]3[CH:48]=[CH:47][N:46]=[N:45]3)[O:40][C:39]2=[O:49])[CH:26]=[CH:27][C:28]=1B1OC(C)(C)C(C)(C)O1.C(=O)([O-]... | 2 |
ClC1=C(C(=CC=C1)Cl)C=1SC=C(N1)/C=C/C(=O)N=[N+]=[N-].ClC1=C(C(=CC=C1)Cl)C=1SC=2C(NC=CC2N1)=O>O1CCOCC1.C1=CC=C(C=C1)C2=CC=CC=C2.C1=CC=C(C=C1)OC2=CC=CC=C2>ClC1=C(C(=CC=C1)Cl)C=1SC=2C(=NC=CC2N1)NC(=O)C1CC1 | 3 |
C(C)(=O)OCC=1C(=NC=CC1B1OC(C(O1)(C)C)(C)C)N1C(C2=C(C=C(C=C2C=N1)C(C)(C)C)F)=O.ClC=1C=C(C(NC1)=O)NC1=NC=C(C=C1)N1[C@H](CN(CC1)C1COC1)C>>C(C)(C)(C)C=1C=C2C=NN(C(C2=C(C1)F)=O)C1=NC=CC(=C1CO)C1=CNC(C(=C1)NC1=NC=C(C=C1)N1[C@H](CN(CC1)C1COC1)C)=O | 5 |
C=1(C(=CC=CC1)S(=O)(=O)C[N+]#[C-])C.COCC1CCC(CC1)=O>CC(C)(C)[O-].[K+].CCO[H].COCCOC>COCC1CCC(CC1)C#N | 3 |
CCOCC.Br[C:7]1[CH:12]=[CH:11][C:10]([O:13][CH3:14])=[CH:9][CH:8]=1.[CH3:15][N:16]([CH3:29])[C:17]1(C#N)[CH2:26][CH2:25][C:20]2([O:24][CH2:23][CH2:22][O:21]2)[CH2:19][CH2:18]1>C1COCC1>[CH3:14][O:13][C:10]1[CH:11]=[CH:12][C:7]([C:17]2([N:16]([CH3:29])[CH3:15])[CH2:26][CH2:25][C:20]3([O:24][CH2:23][CH2:22][O:21]3)[CH2:19]... | 1 |
COC(CCCCCCCC=CC1=CC=C(C=C1)Cl)=O>O.CO[H].[OH-].[K+]>ClC1=CC=C(C=C1)C=CCCCCCCCC(=O)O | 3 |
[CH2:1]([O:8][C:9]1[CH:17]=[CH:16][C:12]([C:13]([OH:15])=O)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N1C=CN=C1)(N1C=CN=C1)=O.CN(C=O)C.[CH3:35][NH:36][CH2:37][CH2:38][N:39]1[CH2:44][CH2:43][C:42]([CH2:46][C:47]2[CH:52]=[CH:51][C:50]([CH3:53])=[CH:49][CH:48]=2)([OH:45])[CH2:41][CH2:40]1>O>[CH2:1]([O:8]... | 1 |
N1CCS(CC1)(=O)=O.CS(=O)(=O)C1=CC=C(C=N1)OC=1C=C2C=C(NC2=C(C1)OC1CCOCC1)C=1SC(CN1)CC(=O)O>N(C)(C)C=O.C(C)(=O)OCC.CCCCCC.Cl.C(C)N=C=NCCCN(C)C.O.ON1N=NC2=C1C=CC=C2>O=S1(CCN(CC1)C(CC1CN=C(S1)C=1NC2=C(C=C(C=C2C1)OC=1C=NC(=CC1)S(=O)(=O)C)OC1CCOCC1)=O)=O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([NH2:17])[C:5]([C:8]2[C:13]([F:14])=[CH:12][N:11]=[C:10]([O:15][CH3:16])[CH:9]=2)=[N:6][CH:7]=1.[H-].[Na+].Cl[C:21]1[C:30]2[C:25](=[CH:26][C:27]([F:32])=[CH:28][C:29]=2[F:31])[N:24]=[C:23]([C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][N:34]=2)[C:22]=1[CH3:39].C(=O)([O-])[O-].[Na+].[Na+]>CN(C=O)C>[Br:1]... | 1 |
C(C1=CC=CC=C1)OC=1C=NC=CC1C=1OC2=C(N1)C=C(C=C2)C(C)(C)C>>C(C)(C)(C)C=1C=CC2=C(N=C(O2)C2=C(C=NC=C2)O)C1 | 5 |
C[S-].[Na+].C1=C(C=CC2=CC=CC=C12)C(CC(C#N)C#N)=O>>CSC=1NC(=CC1C#N)C1=CC2=CC=CC=C2C=C1 | 5 |
ClC1=C(C(=O)O)C=C(C(=C1C(F)(F)F)F)[Si](C)(C)C>>ClC1=C(C(=O)O)C=CC(=C1C(F)(F)F)F | 5 |
OC1=C2C=CC=NC2=CC=C1>ClCCl.CCN(CC)CC.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)OC1=C2C=CC=NC2=CC=C1)(F)F | 3 |
Br[C:2]1[CH:31]=[CH:30][C:5]([CH2:6][C:7]2[C:8]([NH:15][C@@H:16]([CH2:27][CH2:28][CH3:29])[CH2:17][CH2:18][O:19][Si](C(C)(C)C)(C)C)=[N:9][C:10]([NH2:14])=[N:11][C:12]=2[CH3:13])=[C:4]([O:32][CH3:33])[CH:3]=1.CNCCNC.[CH3:40][N:41]1[CH2:46][CH2:45][NH:44][C:43](=[O:47])[CH2:42]1.C([O-])([O-])=O.[Cs+].[Cs+].[F-].C([N+](CC... | 2 |
C(C1=CC=CC=C1)OC(NCCC1=C(C=2N=CNC(C2N1CC)=O)C#N)=O>>NCCC1=C(C=2N=CNC(C2N1CC)=O)C#N | 5 |
Cl.NC1=NC=C(C=C1)O.O=C1N(N2C(CCCC2)=C1C(=O)O)C1=CC=CC=C1>N(C)(C)C=O.[OH-].[K+].CCN=C=NCCCN(C)C.ON1N=NC2=C1N=CC=C2>OC=1C=CC(=NC1)NC(=O)C=1C(N(N2C1CCCC2)C2=CC=CC=C2)=O | 3 |
O[C:2]1([CH3:21])[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=2[CH2:6][O:5][C:4]2[CH:13]=[CH:14][C:15]([C:17]([O:19][CH3:20])=[O:18])=[CH:16][C:3]1=2.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1C=CC=CC=1>[CH2:21]=[C:2]1[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=2[CH2:6][O:5][C:4]2[CH:13]=[CH:14][C:15]([C:17]([O:19][CH3:20])=[O:18])=[CH:16]... | 1 |
FC1=CC=C(CBr)C=C1.FC=1C=C(C=CC1[N+](=O)[O-])O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>FC1=C(C=CC(=C1)OCC1=CC=C(C=C1)F)[N+](=O)[O-] | 3 |
C(C)(C)(C)OC(NC1(CCC1)C1=CC=C(C=C1)C#CC1=CC=CC=C1)=O>CC(=O)C.[O-][Mn](=O)(=O)=O.[K+]>O=C(C(=O)C1=CC=C(C=C1)C1(CCC1)NC(OC(C)(C)C)=O)C1=CC=CC=C1 | 3 |
Cl.[NH2:2][CH2:3][C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([C:12]([F:15])([F:14])[F:13])[CH:7]=1)=O.[CH3:16][O:17][C:18]([C@H:20]1[CH2:25][CH2:24][C@H:23]([C:26](O)=O)[CH2:22][CH2:21]1)=[O:19].C([N:31](CC)CC)C.F[P-](F)(F)(F)(F)F.N1(O[P+](N(C)C)(N(C)C)N(C)C)C2C=CC=CC=2N=N1>CN(C=O)C.O.CC(O)=O>[CH3:16][O:17][C:18]([C@H:20]1... | 1 |
C(C1=CC=CC=C1)N1C(C(=CC=C1)C(=O)OC)=O>CO[H].[OH-].[Na+]>C(C1=CC=CC=C1)N1C(C(=CC=C1)C(=O)O)=O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([C:9]2(C3C=CN=CC=3)[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[C:11]([NH2:18])=[N:10]2)[CH:5]=[CH:6][C:7]=1[F:8].[CH3:25][C:26]([S:29](N)=[O:30])([CH3:28])[CH3:27].CO.C(=O)(O)[O-].[Na+]>CCO.CCO.CCO.CCO.[Ti].C(OCC)(=O)C>[Br:1][C:2]1[CH:3]=[C:4]([C:9]([C:17]2[CH:16]=[CH:15][CH:14]=[CH:13][C:1... | 1 |
BrCCCO.C(C)(C)(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)O)(C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C>C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)C1=CC=C(C=C1)C(C1=CC=C(OCCCO)C=C1)(C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C | 3 |
C(C)(C)(C)C1NC2=CC(=CC=C2C1)[N+](=O)[O-]>O1CCOCC1.ClC=1C(C(=C(C(C1Cl)=O)C#N)C#N)=O>C(C)(C)(C)C=1NC2=CC(=CC=C2C1)[N+](=O)[O-] | 3 |
ClC(=C(C(=O)O)C1=CC=C(C=C1)C(F)(F)F)Cl.ClC1=C(OCCCN)C(=CC(=C1)OCC=C(Cl)Cl)Cl>>ClC(=C(C(=O)NCCCOC1=C(C=C(C=C1Cl)OCC=C(Cl)Cl)Cl)C1=CC=C(C=C1)C(F)(F)F)Cl | 5 |
FC1C(O[C:9]([C:11]2[NH:12][C:13]3[C:18]([CH:19]=2)=[CH:17][C:16]([O:20][C:21]2[C:30]4[C:25](=[CH:26][C:27]([O:33][CH3:34])=[C:28]([O:31][CH3:32])[CH:29]=4)[N:24]=[CH:23][CH:22]=2)=[CH:15][CH:14]=3)=[O:10])=C(F)C(F)=C(F)C=1F.[CH:39]1([CH2:42][NH2:43])[CH2:41][CH2:40]1>C1COCC1>[CH:39]1([CH2:42][NH:43][C:9]([C:11]2[NH:12]... | 1 |
C[Si](C)(C)C=[N+]=[N-].ClC1=NC(=CC=C1C(=O)O)C1=C(C=CC=C1)OC>>ClC1=NC(=CC=C1C(=O)OC)C1=C(C=CC=C1)OC | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]#N)=[C:4]([F:11])[CH:3]=1.[OH-:12].[Na+].C[OH:15]>>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([OH:15])=[O:12])=[C:4]([F:11])[CH:3]=1 | 1 |
O(C1=CC=CC=C1)CCNC=1N=CC(=NC1)/C=C/C(=O)OC>C1CCCO1.CO[H].[OH-].[Na+]>O(C1=CC=CC=C1)CCNC=1N=CC(=NC1)/C=C/C(=O)O | 3 |
CS(=O)(=O)OCC1C(C2=CC(=CC(=C2C1)F)NC([C@@H](C)N(C)C)=O)F>CC#N.[I-].[Na+].C(O)([O-])=O.[Na+]>FC1C(CC2=C(C=C(C=C12)NC([C@@H](C)N(C)C)=O)F)CI | 3 |
ClC1=C(C#N)C=CC(=C1)F>O.C1CCCO1.ClCCl.II.C(C)(C)[N-]C(C)C.[Li+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>ClC1=C(C#N)C=CC(=C1I)F | 3 |
C1(=CC=CC=C1)O.BrC1=NN(C2=NC=NC(=C21)N)C(C)(C)C>>C(C)(C)(C)N1N=C(C=2C1=NC=NC2N)OC2=CC=CC=C2 | 5 |
FC=1C=CC(=C(C1)C1=C2C(=NC=C1)NC(=C2)C2=CCC1(OCCO1)CC2)OC>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=CC(=C(C1)C1=C2C(=NC=C1)NC(=C2)C2=CCC(CC2)=O)OC | 3 |
NC1=C(C=NN1C1=NN2C(CCCC2)=C1Cl)C#N>CC#N.O.C(C)(=O)Cl>ClC=1C(=NN2C1CCCC2)N2N=CC(=C2NC(C)=O)C#N | 3 |
[CH2:1]=[C:2]1[CH2:11][CH2:10][C:5]2([O:9][CH2:8][CH2:7][O:6]2)[CH2:4][CH2:3]1.B1C2CCCC1CCC2.C1C[O:24]CC1>>[O:9]1[C:5]2([CH2:10][CH2:11][CH:2]([CH2:1][OH:24])[CH2:3][CH2:4]2)[O:6][CH2:7][CH2:8]1 | 1 |
BrCC1=CC=C(C=C1)OC(F)(F)F.C(C)(C)(C)OC(=O)N1CCC2(C(N(C(N2)=O)CC(C)C)=O)CC1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CCC2(C(N(C(N2CC2=CC=C(C=C2)OC(F)(F)F)=O)CC(C)C)=O)CC1 | 3 |
N([S](=O)(=O)C1=CC=CC=C1)([S](=O)(=O)C2=CC=CC=C2)F.BrC=1C=CC=2N(C3=CC=CC=C3C2C1)CCOCCOC>>FC=1C=CC=2N(C3=CC=CC=C3C2C1)CCOCCOC | 5 |
OCCCCCC(=O)O>O.CS(=O)C.I(=O)(=O)C1=C(C(=O)O)C=CC=C1>O=CCCCCCC(=O)O | 3 |
FC1=CC=C(C=C1)S(=O)(=O)N1C2=C(OC(C1)C(C=O)(C)C)C=CC(=C2)NC(OC(C)(C)C)=O>O.C1CCCO1.S(N)(O)(=O)=O.Cl(=O)[O-].[Na+]>C(C)(C)(C)OC(=O)NC1=CC2=C(OC(CN2S(=O)(=O)C2=CC=C(C=C2)F)C(C(=O)O)(C)C)C=C1 | 3 |
[I-].C(#N)C[P+](C)(C)C.OCC1=CC=2NC([C@H]3N(C2N=C1)CCCC3)=O.Cl.Cl.C1(CC1)NC(C1=CC(=C(C=C1)N1CCNCC1)C)=O>>C1(CC1)NC(C1=CC(=C(C=C1)N1CCN(CC1)CC1=CC=2NC([C@H]3N(C2N=C1)CCCC3)=O)C)=O | 5 |
ClC=1C=C(C=CC1)[C@H]1OC1.C[Si](NC(C)=O)(C)C.N[C@@H](CC1=CNC2=C(C=CC=C12)CC(=O)N(CC)CC)C>>ClC=1C=C(C=CC1)[C@H](CN[C@@H](CC1=CNC2=C(C=CC=C12)CC(=O)N(CC)CC)C)O | 5 |
[OH:1][CH2:2][C:3]1[CH:4]=[C:5]([NH:9][C:10](=[O:16])[O:11][C:12]([CH3:15])([CH3:14])[CH3:13])[CH:6]=[CH:7][CH:8]=1.[CH2:17]([C@H:24]1[CH2:28][O:27][C:26](=[O:29])[N:25]1[C:30](=[O:45])[CH2:31][C@@H:32]([C:38]1[CH:43]=[CH:42][C:41](O)=[CH:40][CH:39]=1)[C:33]1[CH:37]=[CH:36][O:35][N:34]=1)[C:18]1[CH:23]=[CH:22][CH:21]=[... | 1 |
COC1C=C(C=CC=1OC)C[NH:7][C:8]1[N:13]2[N:14]=[C:15]([C:17]3[O:18][CH:19]=[CH:20][CH:21]=3)[N:16]=[C:12]2[C:11]([C:22](=[O:25])[CH2:23][CH3:24])=[CH:10][N:9]=1.[K+].[Br-]>>[NH2:7][C:8]1[N:13]2[N:14]=[C:15]([C:17]3[O:18][CH:19]=[CH:20][CH:21]=3)[N:16]=[C:12]2[C:11]([C:22](=[O:25])[CH2:23][CH3:24])=[CH:10][N:9]=1 | 1 |
C(C)OC(C(CC(C)=O)=O)=O>CCO[H].CON>CON=C(C(=O)OCC)CC(C)=O | 3 |
[SH:1][C:2]1[N:7]([CH2:8][CH:9]([CH3:11])[CH3:10])[C:6](=[O:12])[N:5]([CH3:13])[C:4](=[O:14])[CH:3]=1.Br[CH:16]([CH3:23])[C:17](=O)[C:18]([O:20][CH3:21])=[O:19]>C([O-])(=O)C.[Na+].O.C(Cl)Cl.[Ti](Cl)(Cl)(Cl)Cl>[CH3:13][N:5]1[C:4](=[O:14])[C:3]2[C:17]([C:18]([O:20][CH3:21])=[O:19])=[C:16]([CH3:23])[S:1][C:2]=2[N:7]([CH2:... | 1 |
[O:1]=[C:2]([C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[NH:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)[CH2:3][CH2:4][CH:5]1[CH2:10][CH2:9][N:8]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:7][CH2:6]1.[C:31](Cl)(=[O:35])[C:32](Cl)=[O:33].[CH3:37][N:38]([CH3:42])[CH2:39][CH2:40][OH:41]>C1(C)C=CC=... | 1 |
[CH2:1]([O:3][C:4]([C:6]1[C:7](=[O:25])[N:8](C)[C:9]2[C:14]([C:15]=1[N:16]1[CH2:21][CH2:20][N:19]([CH3:22])[CH2:18][CH2:17]1)=[CH:13][C:12]([Cl:23])=[CH:11][CH:10]=2)=[O:5])[CH3:2].[C:26](=O)([O-])[O-:27].[Na+].[Na+].OCCN1CCNCC1>C(O)C>[CH2:1]([O:3][C:4]([C:6]1[C:7](=[O:25])[NH:8][C:9]2[C:14]([C:15]=1[N:16]1[CH2:21][CH2... | 1 |
CNC(=O)C=1C=C2CC(N(C2=CC1)C1CCNCC1)=O.ClCC(=O)N1C[C@@H]2[C@H](C1)CCC2>>[Cl-].C1N(C[C@H]2[C@@H]1CCC2)C(C[NH+]2CCC(CC2)N2C(CC1=CC(=CC=C21)C(=O)NC)=O)=O | 5 |
[Br:1][C:2]1[C:7]([CH3:8])=[CH:6][C:5](B2OC(C)(C)C(C)(C)O2)=[CH:4][C:3]=1[CH3:18].Br[C:20]1[N:25]=[CH:24][C:23]([CH3:26])=[CH:22][N:21]=1>>[Br:1][C:2]1[C:3]([CH3:18])=[CH:4][C:5]([C:20]2[N:25]=[CH:24][C:23]([CH3:26])=[CH:22][N:21]=2)=[CH:6][C:7]=1[CH3:8] | 1 |
[S:1](=[O:5])(=[O:4])([OH:3])[OH:2].CC(O)C.B.C(N)(C)(C)C.[CH3:16][O:17][C:18](=[O:27])[CH:19]=[C:20]([NH2:26])[CH2:21][C:22]([O:24][CH3:25])=[O:23]>C1COCC1>[S:1](=[O:3])(=[O:2])([OH:5])[OH:4].[CH3:25][O:24][C:22](=[O:23])[CH2:21][CH:20]([NH2:26])[CH2:19][C:18]([O:17][CH3:16])=[O:27] | 1 |
Cl.C1(=CC=CC=C1)[C@H]1[C@@H](C1)N.N1=CN=CC(=C1)C1=CC=C(C=C1)NC=1C=C(C(=O)O)C=CC1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>C1(=CC=CC=C1)[C@H]1[C@@H](C1)NC(C1=CC(=CC=C1)NC1=CC=C(C=C1)C=1C=NC=NC1)=O | 3 |
N(=[N+]=[N-])C(C)C1=C(C=CC=C1)S(=O)(=O)C(C)C>CO[H].Cl.[HH].[Pd]>Cl.C(C)(C)S(=O)(=O)C1=C(C=CC=C1)C(C)N | 3 |
[Cl:1][CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:7]=[C:8]2[C:13](=[CH:14][CH:15]=1)[N:12]([CH3:16])[C:11](=[O:17])[C:10]([C:18]1[N:19]=[N:20][N:21]([CH2:23][C:24]3[CH:29]=[CH:28][CH:27]=[C:26]([O:30][CH2:31][C:32]4[CH:41]=[CH:40][C:39]5[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=5)[N:33]=4)[CH:25]=3)[N:22]=1)=[CH:9]2.[CH3:42][N:43]... | 1 |
IC1=C(C=C(C=C1)C=1C=NN(C1)C)[N+](=O)[O-].NC1=CC(=C(S1)C(=O)OC)OCC1=CC=CC=C1>>CN1N=CC(=C1)C1=CC(=C(C=C1)NC1=CC(=C(S1)C(=O)OC)OCC1=CC=CC=C1)[N+](=O)[O-] | 5 |
C(C)(C)C1=C(C=CC=C1)SC1=C(C=C(C=C1)C1=CC(=NC=N1)O)C(F)(F)F>P(=O)(Cl)(Cl)Cl>ClC1=NC=NC(=C1)C1=CC(=C(C=C1)SC1=C(C=CC=C1)C(C)C)C(F)(F)F | 3 |
FC(C1=NN(C=C1NC(=O)C=1C=NN2C1N=C(C=C2)N2CCOCC2)C2CCNCC2)F.C(=O)C1CCC2(CCN(CC2)C(=O)OC(C)(C)C)CC1>CO[H].C(C)(C)N(C(C)C)CC.C(#N)[BH3-].[Na+]>FC(C1=NN(C=C1NC(=O)C=1C=NN2C1N=C(C=C2)N2CCOCC2)C2CCN(CC2)CC2CCC1(CCN(CC1)C(=O)OC(C)(C)C)CC2)F | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9](=[O:23])[NH:10][C:11]2[S:12][CH:13]=[C:14]([CH:16]=[CH:17][C:18](OCC)=[O:19])[N:15]=2)=[CH:4][CH:3]=1.BrC1C=CC(NC(=O)NC2SC=C(C=O)N=2)=CC=1.C(OC(C=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)=O)C.[H-].C([Al+]CC(C)C)C(C)C>O1CCCC1.CCCCCC>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([NH:8][C:9](=[O:... | 1 |
COC(=O)C1=C(N=C(S1)\C=C\C=1C(=NOC1C)C1=CC=CC=C1)C>C1(=CC=CC=C1)C.C(O)CN>OCCNC(=O)C1=C(N=C(S1)\C=C\C=1C(=NOC1C)C1=CC=CC=C1)C | 3 |
N1CCC(CC1)NC(OC(C)(C)C)=O.C(C1=CC=CC=C1)N1C(C(=NC(=C1)Cl)Cl)=O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)N1C(C(=NC(=C1)Cl)N1CCC(CC1)NC(OC(C)(C)C)=O)=O | 3 |
C([Mg]Cl)CCC.Cl[CH2:8][CH2:9][CH2:10][CH2:11][OH:12].[Mg].C([O:16][C:17]1[CH2:22][CH2:21][CH2:20][C:19](=O)[CH:18]=1)C>C1COCC1>[OH:12][CH2:11][CH2:10][CH2:9][CH2:8][C:19]1[CH2:20][CH2:21][CH2:22][C:17](=[O:16])[CH:18]=1 | 1 |
C1(=CC=CC=C1)N(C1=CC=C(C=O)C=C1)C1=CC=CC=C1>>BrC1=CC=C(C=C1)N(C1=CC=C(C=O)C=C1)C1=CC=CC=C1 | 5 |
[Ca:1].[CH2:2]([OH:88])[C@H:3]1[O:8][C@@H:7]2[O:9][C@H:10]3[C@H:15]([OH:16])[C@@H:14]([OH:17])[C@@H:13]([O:18][C@H:19]4[C@H:24]([OH:25])[C@@H:23]([OH:26])[C@@H:22]([O:27][C@H:28]5[C@H:33]([OH:34])[C@@H:32]([OH:35])[CH:31]([O:36][CH:37]6[C@H:42]([OH:43])[C@@H:41]([OH:44])[CH:40]([CH:45]7[C@H:50]([OH:51])[C@@H:49]([OH:52... | 1 |
C1(CC1)C(=O)Cl.Cl.NCC1=C2C(N(C(=NC2=CC=C1)C)C1C(NC(CC1)=O)=O)=O>>O=C1NC(CCC1N1C(=NC2=CC=CC(=C2C1=O)CNC(=O)C1CC1)C)=O | 5 |
[Br-].C(C)OC(CC[Zn+])=O.BrC1=NC=C(C#N)C=C1>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)OC(CCC1=NC=C(C=C1)C#N)=O | 3 |
[C:1]1([OH:7])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].[OH-].[K+].O>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C1(C)C=CC=CC=1>[CH2:9]([O:7][C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16] | 1 |
ClC1=C(C=C(C(=C1)C)C)O.COC(=O)C=1CN(CCC1C1=CC=C(C=C1)OCCO)C(=O)OC(C)(C)C>C1(=CC=CC=C1)C.C(CCC)P(CCCC)CCCC>COC(=O)C=1CN(CCC1C1=CC=C(C=C1)OCCOC1=C(C=C(C(=C1)C)C)Cl)C(=O)OC(C)(C)C | 3 |
[CH3:1][C:2]1([CH3:14])[C:6](=[O:7])[C:5]2[CH:8]=[CH:9][C:10]([CH3:13])=[C:11]([CH3:12])[C:4]=2[O:3]1.[N+:15]([O-])([O-:17])=[O:16].[NH4+]>FC(F)(F)C(O)=O.C(Cl)(Cl)Cl>[CH3:1][C:2]1([CH3:14])[C:6](=[O:7])[C:5]2[CH:8]=[C:9]([N+:15]([O-:17])=[O:16])[C:10]([CH3:13])=[C:11]([CH3:12])[C:4]=2[O:3]1 | 1 |
[NH:1]1[C:9]2[C:4](=[N:5][CH:6]=[CH:7][CH:8]=2)[N:3]=[CH:2]1.[H-].[Na+].Br[CH2:13][C:14]1[CH:32]=[CH:31][C:17]([C:18]([N:20]([CH:26]2[CH2:30][CH2:29][CH2:28][CH2:27]2)[CH:21]2[CH2:25][CH2:24][CH2:23][CH2:22]2)=[O:19])=[CH:16][C:15]=1[O:33][CH3:34]>CN(C)C=O>[CH:26]1([N:20]([CH:21]2[CH2:22][CH2:23][CH2:24][CH2:25]2)[C:18... | 1 |
C(C)C1=NN(C(=C1)C(=O)OCC)C>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C)C1=NN(C(=C1)CO)C | 3 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([F:8])[C:3]=1[C:9]1[O:10][CH2:11][CH:12]([C:14]2[CH:19]=[CH:18][C:17](Br)=[CH:16][CH:15]=2)[N:13]=1.[CH2:21]([O:23][C:24]1[CH:29]=[CH:28][C:27]([Sn](C)(C)C)=[CH:26][N:25]=1)[CH3:22].[Cl-].[Li+]>O1CCOCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=C... | 1 |
BrC1=C(C=C(C=C1)Cl)F.COC(C1=CC(=C(C=C1)C)C(C1=C(C=C(C=C1)N)Cl)=O)=O>>COC(C1=CC(=C(C=C1)C)C(C1=C(C=C(C=C1)NC1=C(C=C(C=C1)Cl)F)Cl)=O)=O | 5 |
FC=1C=CC(=C(C(=O)O)C1)OC.NC=1C(=NN(C1C(=O)N)C1=C(C=C(C=C1)CN)F)C(C)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>NC=1C(=NN(C1C(=O)N)C1=C(C=C(C=C1)CNC(C1=C(C=CC(=C1)F)OC)=O)F)C(C)C | 3 |
C[O:2][C:3]1[CH:10]=[C:9]([O:11]C)[CH:8]=[CH:7][C:4]=1[C:5]#[N:6].[Cl-].[NH+]1C=CC=CC=1>O>[OH:2][C:3]1[CH:10]=[C:9]([OH:11])[CH:8]=[CH:7][C:4]=1[C:5]#[N:6] | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:12][C@@H:11]([CH2:13][O:14][CH3:15])[CH2:10][C@H:9]1[C:16]([OH:18])=[O:17])=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[CH2:20][C:21]([C:23]1[CH:28]=[CH:27][C:26]([Br:29])=[CH:25][CH:24]=1)=[O:22].C(N(CC)CC)C>CC#N.CCOC(C)=O>[CH3:15][O:14][CH2:13][C@@H:11]1[CH2:12][N:8]([C:6]([O:5][C:1]([CH3:4])([CH3:... | 1 |
C(OC)(OC)OC.NC1=C(C(=O)NC2C(NC(CC2)=O)=O)C=C(C=C1)Br>CC#N.O.C1(=CC=C(C=C1)S(=O)(=O)O)C.CN1C(CCC1)=O>BrC=1C=C2C(N(C=NC2=CC1)C1C(NC(CC1)=O)=O)=O | 3 |
[CH3:1][C:2]([OH:39])([CH2:4][CH2:5][CH2:6][C@:7]([OH:38])([C:13]([O:15][C@@H:16]1[C:32]([O:33][CH3:34])=[CH:31][C@:27]23[CH2:28][CH2:29][CH2:30][N:26]2[CH2:25][CH2:24][C:23]2[CH:22]=[C:21]4[O:35][CH2:36][O:37][C:20]4=[CH:19][C:18]=2[C@H:17]13)=[O:14])[CH2:8][C:9]([O:11][CH3:12])=[O:10])[CH3:3].COC1[C@@H](O)[C@@H]2[C@@... | 1 |
Br.Br[CH2:3][C:4]([C:6]1[CH:11]=[CH:10][N:9]=[C:8]([Cl:12])[CH:7]=1)=O.C([O-])(=O)C.[NH4+:17].[O:18]=[C:19]1[CH2:24][C:23](=O)[CH2:22][CH2:21][NH:20]1>C(O)C.O>[Cl:12][C:8]1[CH:7]=[C:6]([C:4]2[NH:17][C:23]3[CH2:22][CH2:21][NH:20][C:19](=[O:18])[C:24]=3[CH:3]=2)[CH:11]=[CH:10][N:9]=1 | 2 |
[C:1]([C:5]1[CH:9]=[C:8]([NH:10][C:11]([NH:13][C:14]2[CH:19]=[C:18]([C:20]3[C:31](=[O:32])[N:30]([CH3:33])[C:23]4[N:24]=[C:25]([NH:28][CH3:29])[N:26]=[CH:27][C:22]=4[CH:21]=3)[CH:17]=[CH:16][C:15]=2[F:34])=[O:12])[N:7]([CH3:35])[N:6]=1)([CH3:4])([CH3:3])[CH3:2].[CH3:36][N:37]([CH3:41])[CH2:38]CN>>[C:1]([C:5]1[CH:9]=[C:... | 1 |
C(C=1C(O)=CC=CC1)(=O)O.C(CCCCC)OC(=O)NC(C1=CC=C(C=C1)NCC1=NC2=C(N1C)C=CC(=C2)C(=O)N(CCC(=O)OCC)C2=NC=CC=C2)=N>CC(=O)C>C(C=1C(O)=CC=CC1)(=O)O.C(C)OC(CCN(C1=NC=CC=C1)C(=O)C1=CC2=C(N(C(=N2)CNC2=CC=C(C=C2)C(=N)NC(=O)OCCCCCC)C)C=C1)=O | 3 |
[CH:1]([C:4]1[N:8]=[C:7]([N:9]2[CH2:14][CH2:13][CH:12]([CH2:15][CH2:16][CH2:17][O:18]S(C)(=O)=O)[CH2:11][CH2:10]2)[O:6][N:5]=1)([CH3:3])[CH3:2].[Cl:23][C:24]1[N:29]=[CH:28][C:27](O)=[CH:26][N:25]=1>>[Cl:23][C:24]1[N:29]=[CH:28][C:27]([O:18][CH2:17][CH2:16][CH2:15][CH:12]2[CH2:13][CH2:14][N:9]([C:7]3[O:6][N:5]=[C:4]([CH... | 2 |
[F:1][C:2]([F:13])([F:12])[C:3]1[CH:11]=[CH:10][C:6]([C:7](O)=O)=[CH:5][CH:4]=1.[CH2:14]([SH:21])[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1.P12(SP3(SP(SP(S3)(S1)=S)(=S)S2)=S)=[S:23]>C1(C)C=CC=CC=1>[CH2:14]([S:21][C:7](=[S:23])[C:6]1[CH:10]=[CH:11][C:3]([C:2]([F:13])([F:12])[F:1])=[CH:4][CH:5]=1)[C:15]1[CH:20]=[CH:1... | 1 |
ClC=1C(=C(C=CC1)[C@H]1[C@@H](N[C@H]([C@]1(C#N)C1=C(C=C(C=C1)Cl)F)CC(C)(C)C)C(=O)NC1=NN(C=C1)CC(=O)O)F>ClCCl.N.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(N)(=O)CN1N=C(C=C1)NC(=O)C1NC(C(C1C1=C(C(=CC=C1)Cl)F)(C#N)C1=C(C=C(C=C1)Cl)F)CC(C)(C)C | 3 |
[NH2:1][C:2]1[C:3](I)=[CH:4][C:5]([C:12]([F:15])([F:14])[F:13])=[C:6]([CH:11]=1)[C:7]([O:9][CH3:10])=[O:8].[NH2:17][C:18]1C(C(F)(F)F)=C(C=CC=1I)C(OC)=O>CN(C=O)C.[C-]#N.[Zn+2].[C-]#N.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)(C2C=CC=CC=2)C2C=CC=CC=... | 1 |
C(C1=CC=CC=C1)O[C@H]1[C@@H](C[C@]([C@H]1OCC1=CC=CC=C1)(CF)COCC1=CC=CC=C1)N1C=CC2=C1N=CN=C2Cl>>ClC=1C2=C(N=CN1)N(C=C2)[C@@H]2C[C@@]([C@H]([C@H]2O)O)(CO)CF | 5 |
BrC1=CN=C(C=2N1N=CN2)Br.C(C)(C)N1CCC(CC1)C1=CC=C(C=C1)N>C(C)(C)N(C(C)C)CC.CC(C)O>BrC1=CN=C(C=2N1N=CN2)NC2=CC=C(C=C2)C2CCN(CC2)C(C)C | 3 |
[C:1]([O:5][C:6](=[O:17])[C@@H:7]1[CH2:11][CH2:10][CH2:9][N:8]1[C:12](=[O:16])[C@H:13]([CH3:15])[NH2:14])([CH3:4])([CH3:3])[CH3:2].C(N(CC)CC)C.[CH2:25]([S:27](Cl)(=[O:29])=[O:28])[CH3:26]>C(Cl)Cl>[C:1]([O:5][C:6](=[O:17])[C@@H:7]1[CH2:11][CH2:10][CH2:9][N:8]1[C:12](=[O:16])[C@H:13]([CH3:15])[NH:14][S:27]([CH2:25][CH3:2... | 1 |
[CH3:1][N:2]([CH3:12])[C:3]1[N:8]=[CH:7][C:6](B(O)O)=[CH:5][CH:4]=1.Cl[C:14]1[N:23]=[C:22]([O:24][CH2:25][C@@H:26]2[CH2:31][CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27]2)[C:17]2=[N:18][CH:19]=[CH:20][N:21]=[C:16]2[CH:15]=1.C(=O)([O-])[O-].[Na+].[Na+].COCCOC>C1(C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)[Pd][P](C1C=CC=CC=1... | 2 |
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