smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C1C2C(COC([NH:18][C@H:19]([C:28]([OH:30])=[O:29])[CH2:20][NH:21][C:22]([O:24][CH2:25][CH:26]=[CH2:27])=[O:23])=O)C3C(=CC=CC=3)C=2C=CC=1.N1CCCCC1.[Cl:37][C:38]1[CH:46]=[C:45]([C:47]([NH:49][CH2:50][C:51]2[CH:56]=[CH:55][CH:54]=[C:53]([OH:57])[CH:52]=2)=[O:48])[CH:44]=[CH:43][C:39]=1[C:40]([OH:42])=O.C1C=NC2N(O)N=NC=2C=1... | 1 |
COC(C)(C)OC.COC1[C@@H]([C@@]2([C@H](O1)[C@@H](CC2)O)O)O>C1(=CC=CC=C1)C.CC(=O)C.C1(=CC=C(C=C1)S(=O)(=O)O)C.C(O)([O-])=O.[Na+]>COC1O[C@H]2[C@]3(OC(O[C@H]31)(C)C)CC[C@H]2O | 3 |
COC(C1=C(N=C(C=C1O)O)COC)=O>>COC(C1=C(N=C(C(=C1O)[N+](=O)[O-])O)COC)=O | 5 |
NCCNCCC[SiH3].C(CCC)OCNC(C=C)=O>>C(CCC)OCNC(C=C)=O.C(CN)N | 5 |
N(=[N+]=[N-])C1=C(N=NC(=C1C)Cl)N[C@H]1CN(CCC1)C(=O)OC(C)(C)C>ClCCl.[Zn].C(C)(=O)O>NC1=C(N=NC(=C1C)Cl)N[C@H]1CN(CCC1)C(=O)OC(C)(C)C | 3 |
C1([C@H](N)C)C=CC=CC=1.[Cl:10][C:11]1[CH:12]=[C:13]([CH3:30])[C:14]2[O:19][C@H:18]([CH:20]([CH3:22])[CH3:21])[C:17](=[O:23])[N:16]([CH2:24][CH2:25][C:26]([OH:28])=[O:27])[C:15]=2[CH:29]=1.Cl>C(OCC)(=O)C>[Cl:10][C:11]1[CH:12]=[C:13]([CH3:30])[C:14]2[O:19][C@H:18]([CH:20]([CH3:22])[CH3:21])[C:17](=[O:23])[N:16]([CH2:24][... | 2 |
[CH2:1]([O:8][C:9]([CH2:11][O:12][C:13](=[O:17])[C@@H:14]([OH:16])[CH3:15])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:18][C:19]1[CH:20]=[CH:21][C:22]([O:43][CH3:44])=[C:23]([C@@:25]2([F:42])[C:33]3[C:28](=[CH:29][C:30]([C:34]([F:37])([F:36])[F:35])=[CH:31][CH:32]=3)[N:27]([C:38](Cl)=[O:39])[C:26]2=[O:41])[CH:... | 2 |
Br[C:2]1[CH:3]=[CH:4][C:5]([C:8]([CH3:11])([CH3:10])[CH3:9])=[N:6][CH:7]=1.C([O:15][B:16](OC(C)C)[O:17]C(C)C)(C)C.C([Li])CCC.CCCCCC>O1CCCC1.CCOCC>[C:8]([C:5]1[CH:4]=[CH:3][C:2]([B:16]([OH:17])[OH:15])=[CH:7][N:6]=1)([CH3:11])([CH3:10])[CH3:9] | 1 |
Cl[C:2]1[C:3](=[O:16])[N:4]([CH3:15])[S:5](=[O:14])(=[O:13])[C:6]=1[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[NH2:17][C:18]1[CH:19]=[CH:20][C:21]2[O:25][C:24]([C:26](=[O:28])[CH3:27])=[CH:23][C:22]=2[CH:29]=1>>[C:26]([C:24]1[O:25][C:21]2[CH:20]=[CH:19][C:18]([NH:17][C:2]3[C:3](=[O:16])[N:4]([CH3:15])[S:5](=[O:14])(=[... | 1 |
NC1=NC(=CC(=N1)C1=NN(C=C1CC1=C(C(=O)OC)C=CC=C1)C(F)F)Cl>C1CCCO1.CC(C)C[AlH]CC(C)C.Cl.[Cl-].[NH4+]>NC1=NC(=CC(=N1)C1=NN(C=C1CC1=C(C=CC=C1)CO)C(F)F)Cl | 3 |
Cl.[NH2:2][C:3]1[N:32]=[C:6]2[N:7]([C:22]3[CH:27]=[CH:26][CH:25]=[C:24]([C:28]([F:31])([F:30])[F:29])[CH:23]=3)[C:8]([CH3:21])=[C:9]([C:19]#[N:20])[C@@H:10]([C:11]3[CH:16]=[CH:15][C:14]([C:17]#[N:18])=[CH:13][CH:12]=3)[N:5]2[N:4]=1.[CH:33]1([C:39](Cl)=[O:40])[CH2:38][CH2:37][CH2:36][CH2:35][CH2:34]1>N1C=CC=CC=1>[C:19](... | 1 |
CC1=C(CNC2=CN=C3N(C2=O)[C@@H](CC3)C(=O)OC(C)(C)C)C=CC=C1>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.CC1=C(CNC2=CN=C3N(C2=O)[C@@H](CC3)C(=O)O)C=CC=C1 | 3 |
FC1=C2C=C(NC2=CC=C1)C1=CC(=NC(=N1)OC)C=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(=O)NC)C1)N(S(=O)(=O)C)C>>FC1=C2C=C(NC2=CC=C1)C1=CC(=NC(N1)=O)C=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(=O)NC)C1)N(S(=O)(=O)C)C | 5 |
COCCl.BrC1=C(CCO)C=CC=C1.BrC1=C(C=CC=C1)CCOCOC>>COCOOOCOC | 5 |
C(C)(C)(C)OC(C[C@@H](C(=O)O)C[C@@H](CCCC)C)=O>C1CCCO1.CSC.B.CSC.B>C(C)(C)(C)OC(C[C@H](C[C@@H](CCCC)C)CO)=O | 3 |
[CH3:1][O:2][C:3]1[CH:13]=[CH:12][C:6]([CH:7]([OH:11])[C:8]([OH:10])=[O:9])=[CH:5][CH:4]=1.[C:14](OC(=O)C)(=[O:16])[CH3:15].CCN(CC)CC>C1COCC1>[C:14]([O:11][CH:7]([C:6]1[CH:5]=[CH:4][C:3]([O:2][CH3:1])=[CH:13][CH:12]=1)[C:8]([OH:10])=[O:9])(=[O:16])[CH3:15] | 1 |
NC1=C(C=CC=C1)NC(=S)NC1=CC=C(C=C1)C1=NC=C(C(=N1)N1CCOCC1)SC>C1CCCO1.C1(CCCCC1)N=C=NC1CCCCC1>CSC=1C(=NC(=NC1)C1=CC=C(C=C1)NC1=NC2=C(N1)C=CC=C2)N2CCOCC2 | 3 |
BrC1=CC(=C(C(=C1)F)CCO[Si](C)(C)C(C)(C)C)Cl.COC1=C(C=CC(=C1)OC)CNC1=CN=NC2=CC(=CC=C12)B1OC(C(O1)(C)C)(C)C>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]>[Si](C)(C)(C(C)(C)C)OCCC1=C(C=C(C=C1F)C1=CC=C2C(=CN=NC2=C1)NCC1=C(C=C(C=C1)OC)OC)Cl | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][N:10]=1)[C:5]([OH:7])=[O:6].S(Cl)(Cl)=O.[CH3:15]O>>[CH3:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][N:10]=1)[C:5]([O:7][CH3:15])=[O:6] | 1 |
ClC1=NC=CC(=C1)Cl.NC1=C(C(=C(C=C1)O)F)F>>ClC1=NC=CC(=C1)OC1=C(C(=C(C=C1)N)F)F | 5 |
BrC1=CC=C(C(=O)O)C=C1.COC=1C=C(CN)C=CC1>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>BrC1=CC=C(C(=O)NCC2=CC(=CC=C2)OC)C=C1 | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[CH:9]=[C:8]([CH2:13]O)[CH:7]=[CH:6]2.O=S(Cl)[Cl:17]>C(Cl)Cl>[Cl:17][CH2:13][C:8]1[CH:7]=[CH:6][C:5]2[C:10](=[CH:11][CH:12]=[C:3]([O:2][CH3:1])[CH:4]=2)[CH:9]=1 | 1 |
[C:1]([O:5][C:6]([NH:8][CH2:9][C:10](=[O:17])[CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])=[O:7])([CH3:4])([CH3:3])[CH3:2].C([O-])([O-])=O.[K+].[K+].Br[CH2:25][C:26]([C:28]1[CH:37]=[CH:36][CH:35]=[C:34]2[C:29]=1[N:30]=[C:31]([NH:39][C:40]([CH3:43])([CH3:42])[CH3:41])[C:32]([CH3:38])=[N:33]2)=[O:27].C1COCC1>[NH4+].[Cl-... | 1 |
[OH:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][N:8]=[CH:9]2)=[CH:4][CH:3]=1.[Cl:12][C:13]1[CH:20]=[CH:19][C:16]([CH2:17]Cl)=[CH:15][CH:14]=1>C(O)C>[OH:1][C:2]1[CH:11]=[C:10]2[C:5]([CH2:6][CH2:7][N:8]([CH2:17][C:16]3[CH:19]=[CH:20][C:13]([Cl:12])=[CH:14][CH:15]=3)[CH2:9]2)=[CH:4][CH:3]=1 | 1 |
C(CCCCCCCCCCCCCC)C=1NC2=CC=C(C=C2C1)C(=O)O>C1CCCO1.C(C)OCC.CO[H].Cl>C(CCCCCCCCCCCCCC)C=1NC2=CC=C(C=C2C1)C(=O)OC | 3 |
[Cl:1][C:2]1[CH:12]=[C:11]([C:13]([F:16])([F:15])[F:14])[CH:10]=[CH:9][C:3]=1[O:4][CH2:5][C:6]([OH:8])=O.[NH2:17][C:18]1[CH:23]=[CH:22][C:21]([NH:24][C:25](=[O:30])[CH2:26][N:27]([CH3:29])[CH3:28])=[CH:20][CH:19]=1>>[Cl:1][C:2]1[CH:12]=[C:11]([C:13]([F:16])([F:15])[F:14])[CH:10]=[CH:9][C:3]=1[O:4][CH2:5][C:6]([NH:17][C... | 1 |
NC1=CC=CC=C1>O.O(C(C)(C)C)C.CC(=O)C.F[B-](F)(F)F.[H+].N(=O)[O-].[Na+]>F[B-](F)(F)F.C1(=CC=CC=C1)[N+]#N | 3 |
[CH3:1][C:2]([C:7]1[S:8][C:9]([C:12]2[CH:17]=[C:16]([NH:18][C:19]3[N:24]=[C:23]([C:25]([F:28])([F:27])[F:26])[CH:22]=[CH:21][N:20]=3)[CH:15]=[C:14]([CH3:29])[CH:13]=2)=[CH:10][N:11]=1)([CH3:6])[C:3]([OH:5])=O.C1C=CC2N(O)N=NC=2C=1.C(Cl)CCl.[CH:44]([NH:46][NH2:47])=[O:45].CCN(C(C)C)C(C)C>O.O1CCOCC1>[CH:44]([NH:46][NH:47]... | 1 |
CNCCC.C(C)(C)(C)C1=CC=C(C=C1)N1C(N(C(C1=O)(C)C)CC1=CC=2N(C=C1)OC(N2)=S)=O>>C(C)(C)(C)C1=CC=C(C=C1)N1C(N(C(C1=O)(C)C)CC1=CC(=NC=C1)NC(N(CCC)C)=O)=O | 5 |
CSC1=NC=CC(=N1)C1=C(N=CO1)C1=CC(=CC=C1)[N+](=O)[O-]>>CS(=O)C1=NC=CC(=N1)C1=C(N=CO1)C1=CC(=CC=C1)[N+](=O)[O-] | 5 |
I[C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[CH:5]=[C:4]([O:11][CH3:12])[CH:3]=1.[F:13][C:14]1[CH:15]=[C:16](B(O)O)[CH:17]=[CH:18][CH:19]=1>>[F:13][C:14]1[CH:19]=[C:18]([C:2]2[CH:3]=[C:4]([O:11][CH3:12])[CH:5]=[C:6]([N+:8]([O-:10])=[O:9])[CH:7]=2)[CH:17]=[CH:16][CH:15]=1 | 1 |
[N:1]([CH:4]([C:39]1[CH:44]=[CH:43][C:42]([Cl:45])=[CH:41][CH:40]=1)[CH2:5][N:6]([CH2:17][C:18]1[CH:23]=[C:22]([C:24]([F:27])([F:26])[F:25])[CH:21]=[CH:20][C:19]=1[C:28]1[CH:33]=[C:32]([CH:34]([CH3:36])[CH3:35])[CH:31]=[CH:30][C:29]=1[O:37][CH3:38])[C:7](=[O:16])[O:8][CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=... | 1 |
[Cl:1][C:2]1[N:7]=[C:6](Cl)[C:5]([Cl:9])=[CH:4][N:3]=1.CCN(C(C)C)C(C)C.[N+:19]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1[OH:28])([O-:21])=[O:20].C(OCC)(=O)C>CN1C(=O)CCC1.CCCCCC>[Cl:1][C:2]1[N:7]=[C:6]([O:28][C:23]2[CH:24]=[CH:25][CH:26]=[CH:27][C:22]=2[N+:19]([O-:21])=[O:20])[C:5]([Cl:9])=[CH:4][N:3]=1 | 1 |
CI.COC1=CC(=CC=2N(C(C=3CCCNC3C21)=O)COC)CNN2CCOCC2>CC#N.C([O-])([O-])=O.[K+].[K+]>COC1=CC(=CC=2N(C(C=3CCCNC3C21)=O)COC)CN(N2CCOCC2)C | 3 |
COC1=NC=C(C(=N1)OC)C=1C=C(C=2N(N1)C=C(N2)C(=O)O)[C@@H]2[C@H](C2)C2=CC=C(C=C2)F>N(C)(C)C=O.C1CCCO1.CO[H].C(C)(C)N(C(C)C)CC.CNC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>COC1=NC=C(C(=N1)OC)C=1C=C(C=2N(N1)C=C(N2)C(=O)N(C)C)[C@@H]2[C@H](C2)C2=CC=C(C=C2)F | 3 |
[C:1]1([N:7]2[CH:12]=[C:11]([CH3:13])[CH:10]=[CH:9][C:8]2=O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:24])=CC=1>C1(C)C=CC=CC=1>[C:1]1([N:7]2[CH:12]=[C:11]([CH3:13])[CH:10]=[CH:9][C:8]2=[S:24])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[CH:4][CH:3]=1.[F:9][C:10]1[CH:17]=[CH:16][C:13]([CH2:14]O)=[CH:12][CH:11]=1.ClC(Cl)C>[Br-].[Zn+2].[Br-].ClCCl.CCCCCC>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([CH2:14][C:13]2[CH:16]=[CH:17][C:10]([F:9])=[CH:11][CH:12]=2)[CH:3]=1 | 1 |
C(C)(C)OB(OC(C)C)OC(C)C.BrC=1C=CC(=C(C#N)C1)OC>C1CCCO1.C(CCC)[Li]>C(#N)C=1C=C(C=CC1OC)B(O)O | 3 |
CC(COC)O.C(C1=CC=CC=C1)OC1=C(C=C(C=C1C)C1=CC(=C(C=C1)C#N)F)C>O.C1CCCO1.O[Li].O>C(C1=CC=CC=C1)OC1=C(C=C(C=C1C)C1=CC(=C(C=C1)C(=O)O)F)C | 3 |
CS(=O)(=O)OCCCOCC#C>N(C)(C)C=O.O.C1CCCO1.[H-].[Na+].C(CO)O>C(C#C)OCCCOCCO | 3 |
CC(C)O.N.ClC=1C2=C(N=CN1)C(=CS2)C2=CC=C(C=C2)CCC(=O)OC>>NC=1C2=C(N=CN1)C(=CS2)C2=CC=C(C=C2)CCC(=O)OC | 3 |
[CH:1]1([C:7](=[O:32])[CH:8]([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=2[F:31])[CH2:9][CH2:10][N:11]2[CH2:16][CH2:15][N:14]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[O:23][CH3:24])[CH2:13][CH2:12]2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[BH4-].[Na+].O>CO>[CH:1]1([CH:7]([OH:32])[CH:8]([C:25]2[CH:30]=[CH:29][CH:28]=[... | 2 |
C1(=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C1>O.C(C)(=O)OCC.C([O-])([O-])=O.[Na+].[Na+].S(=O)([O-])S(=O)[O-].[Na+].[Na+].[Br-].NC(=O)C=1C=[N+](C=CC1)CC1=CC=CC=C1>OC(CC(=O)C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
N1C(=NC=C1)C=1CCN(CC1)C(=O)OC(C)(C)C>CCO[H].[HH].[Pd]>N1C(=NC=C1)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[CH3:1][N:2]1[C:10]([CH:11]=O)=[N:9][C:8]2[C:3]1=[N:4][C:5]([N:19]1[C:23]3[CH:24]=[CH:25][CH:26]=[CH:27][C:22]=3[N:21]=[C:20]1[CH3:28])=[N:6][C:7]=2[N:13]1[CH2:18][CH2:17][O:16][CH2:15][CH2:14]1.[CH3:29][N:30]([CH:36]1[CH2:41][CH2:40][NH:39][CH2:38][CH2:37]1)[CH:31]1[CH2:35][CH2:34][O:33][CH2:32]1.C(O[BH-](OC(=O)C)OC(=... | 1 |
NC1=CC=C2C=CN=CC2=C1.C(C)(C)(C)OC(=O)N1CC2=CC(=CC=C2C(C1)(C)C)NC(=O)C=1C(=NC=CC1)Cl>[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(CCCCC1)P(C1=C(C=CC=C1)C1=C(C=CC=C1)N(C)C)C1CCCCC1>C(C)(C)(C)OC(=O)N1CC2=CC(=CC=C2C(C1)(C)C)NC(=O)C=1C(=NC=CC1)NC1=CC=C2C=CN=CC2... | 3 |
C(#C)C1=CC=C(C=C1)OCCCCCC.Cl\C(\C1=CC=C(C(=O)OC)C=C1)=N/O>C([O-])(O)=O.[K+].[O-]S(=O)(=O)[O-].[Cu+2].CC(C)(C)O.O=C1C(O)=C([O-])[C@H](O1)[C@@H](O)CO.[Na+]>C(CCCCC)OC1=CC=C(C=C1)C1=CC(=NO1)C1=CC=C(C(=O)OC)C=C1 | 3 |
O=C1NC(CC[C@@H]1C1=C(C=C(C=C1F)CC=O)F)=O.BrC=1C(=NC(=NC1)NC1=C(C=C(C(=C1)CC)N1CCC(CC1)N1CCNCC1)OCC)NC=1C(=C2C=CC(=NC2=CC1)CC)P(C)(C)=O>ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>BrC=1C(=NC(=NC1)NC1=CC(=C(C=C1OCC)N1CCC(CC1)N1CCN(CC1)CCC1=CC(=C(C(=C1)F)[C@@H]1C(NC(CC1)=O)=O)F)CC)NC=1C(=C2C=CC(=NC2=CC1)CC)P(=O)(C)C | 3 |
C(CCCCCCC)O>c1ccncc1.[F-].[Na+].F>FCCCCCCCC | 3 |
BrC1=C(C=CC=C1)F.C1(=CC=CC=C1)C.C1CCOC1>>C(C)[C@H]1OC[C@@]2(NOC[C@@H]21)C2=C(C=CC=C2)F | 5 |
[Cl:1][C:2]1[C:7]([C:8]([OH:10])=[O:9])=[C:6]([S:11][C:12]2[N:17]=[C:16]([O:18][CH3:19])[CH:15]=[C:14]([O:20][CH3:21])[N:13]=2)[CH:5]=[CH:4][CH:3]=1.[N+:22]([C:25]1[CH:30]=[CH:29][C:28](O)=[CH:27][CH:26]=1)([O-:24])=[O:23].C1(N=C=NC2CCCCC2)CCCCC1>C(Cl)Cl>[Cl:1][C:2]1[C:7]([C:8]([O:10][C:28]2[CH:29]=[CH:30][C:25]([N+:22... | 1 |
C(C)S(=O)(=O)C=1C(=NC(=CC1)N1N=C(C=C1)C(F)(F)F)C(=O)OC>O.C1CCCO1.Cl.[OH-].[Na+]>C(C)S(=O)(=O)C=1C(=NC(=CC1)N1N=C(C=C1)C(F)(F)F)C(=O)O | 3 |
C(C1=CC=CC=C1)OC(NC[C@@H]1CC[C@@H](CC1)N)=O.ClC1=NC(=CC(=N1)N(C)C)C>>C(C1=CC=CC=C1)OC(NC[C@@H]1CC[C@@H](CC1)NC1=NC(=CC(=N1)N(C)C)C)=O | 5 |
NC=1N=CSC1C(=O)OC.OC=1C=CC(=NC1C(F)(F)F)C(=O)O>CC#N.P(Cl)(Cl)Cl>OC=1C=CC(=NC1C(F)(F)F)C(=O)NC=1N=CSC1C(=O)OC | 3 |
C(C)OC(=O)C1=CC(=C2C(=N1)N(N=C2C)C2=CC=CC=C2)N>CC#N.O.[Cu](Cl)Cl.N(=O)OCCC(C)C>C(C)OC(=O)C1=CC(=C2C(=N1)N(N=C2C)C2=CC=CC=C2)Cl | 3 |
Br[C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([C:11](=[O:21])[CH2:12][C:13]1[CH:18]=[C:17]([F:19])[CH:16]=[CH:15][C:14]=1[F:20])[CH2:6][CH2:5]2.B1(B2OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O1.C([O-])(=O)C.[K+].Br[C:46]1[C:54]2[C:53]([NH2:55])=[N:52][CH:51]=[N:50][C:49]=2[S:48][CH:47]=1.C([O-])(O)=O.[Na+]>C1C=CC(P(C2C=CC=C... | 1 |
O=C1C(CCC1)C(=O)OC>>NC1=C(CCC1)C(=O)OC | 5 |
[C:1]([O:4][CH2:5][C:6]1[CH2:7][S:8][C@@H:9]2[CH:16]([NH:17][C:18](=[O:34])[C:19]([C:28]3[N:29]=[C:30]([NH2:33])[S:31][CH:32]=3)=[N:20][O:21][CH:22]3[CH2:26][CH2:25][O:24][C:23]3=[O:27])[C:15](=[O:35])[N:10]2[C:11]=1[C:12]([OH:14])=[O:13])(=[O:3])[CH3:2].C([O-])(=O)C.[Na+:40]>CO>[C:1]([O:4][CH2:5][C:6]1[CH2:7][S:8][C@@... | 1 |
P(Cl)(Cl)(Cl)(Cl)Cl.[CH3:7][C:8]1[CH:21]=[CH:20][C:11]([C:12]([CH2:14][C:15](OCC)=[O:16])=O)=[CH:10][CH:9]=1.P(Cl)(Cl)[Cl:23].[ClH:26]>>[Cl:26][C:12]([C:11]1[CH:20]=[CH:21][C:8]([CH3:7])=[CH:9][CH:10]=1)=[CH:14][C:15]([Cl:23])=[O:16] | 1 |
COC1=CC=C(C=C1)N1CN(CN(C1)C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC.C(C)(C)NC(=S)NCC1=CC=CC=C1>[OH-].[Na+].ClC(=O)OC(Cl)(Cl)Cl>C(C)(C)N=C1SCN(C(N1CC1=CC=CC=C1)=O)C1=CC=C(C=C1)OC | 3 |
C(C)I.[N+](=O)([O-])C1=NNN=C1>O.[H-].[Na+].CN(C(C)=O)C>C(C)N1N=NC(=C1)[N+](=O)[O-] | 3 |
[F:1][C:2]([F:31])([CH3:30])[CH2:3][N:4]([CH2:27][CH2:28][OH:29])[C:5]([C:7]1[C:11](O)=[C:10]([C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)[N:9]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=2[Cl:26])[N:8]=1)=[O:6].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(N1CCCCC1)=O)=NC(N1CCCCC1)=O.C(OCC)(=O)C>C1(C)C=CC=CC=1... | 1 |
CS(=O)(=O)OCC(F)(F)F.C(C)N1N=C(C=2C(NC=CC21)=O)I>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)N1N=C(C=2C(N(C=CC21)CC(F)(F)F)=O)I | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC1=C(C=CC=C1)CC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)O>ClCCl.[Al](Cl)(Cl)Cl.ClS(Cl)=O.[OH-].[Na+]>BrC=1C=CC=C2C(C3(CCN(CC3)C(=O)OC(C)(C)C)CC12)=O | 3 |
Cl.Cl.[NH2:3][C:4]1[C:19]([Cl:20])=[CH:18][C:7]([C:8]([NH:10][CH2:11][CH:12]2[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]2)=[O:9])=[C:6]([O:21][CH3:22])[CH:5]=1.Br[CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][C:30]([C:32]1[C:40]2[C:35](=[CH:36][CH:37]=[CH:38][CH:39]=2)[N:34]([CH3:41])[CH:33]=1)=[O:31]>>[NH2:3][C:4]1[C:19... | 1 |
Br[CH2:2][C:3]1[CH:8]=[CH:7][C:6]([S:9]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)(=[O:11])=[O:10])=[CH:5][CH:4]=1.[CH3:18][O:19][P:20]([O:23]C)[O:21][CH3:22]>>[C:12]1([S:9]([C:6]2[CH:7]=[CH:8][C:3]([CH2:2][P:20](=[O:23])([O:21][CH3:22])[O:19][CH3:18])=[CH:4][CH:5]=2)(=[O:11])=[O:10])[CH:17]=[CH:16][CH:15]=[CH:14]... | 1 |
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]1COC2=C(O1)C(=C(C=C2)OCC2=CC=CC=C2)CCO>>CC1=CC=C(C=C1)S(=O)(=O)OCC1OC2=C(OC1)C=CC1=C2CCO1 | 5 |
[CH3:1][Si](C=[N+]=[N-])(C)C.[CH3:8][O:9][C:10]1[N:15]=[N:14][C:13]([N:16]2[C:20]([C:21]3[CH:26]=[N:25][C:24]([CH3:27])=[CH:23][N:22]=3)=[CH:19][C:18]([C:28]([OH:30])=[O:29])=[N:17]2)=[CH:12][CH:11]=1>CCCCCC.ClCCl.CO>[CH3:1][O:29][C:28]([C:18]1[CH:19]=[C:20]([C:21]2[CH:26]=[N:25][C:24]([CH3:27])=[CH:23][N:22]=2)[N:16](... | 2 |
[C:1](#[N:10])[CH:2]=[CH:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.C1(C)C=CC(S([CH2:20][N+:21]#[C-])(=O)=O)=CC=1.[H-].[Na+].[CH3:26]S(C)=O>CCOCC.O>[C:4]1([C:3]2[C:2]([C:20]#[N:21])=[CH:1][NH:10][CH:26]=2)[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1 | 1 |
C(C)(C)(C)[Si](OCCCOC1=CC=C(C=N1)C=1SC2=C(N1)CCCC2)(C)C>>S1C(=NC2=C1CCCC2)C=2C=CC(=NC2)OCCCO | 5 |
C(C)(C)(C)S(=O)N.BrC=1C=CC(=C(C1)C(CC1(CCOCC1)O[Si](C)(C)C(C)(C)C)=O)F>>BrC=1C=CC(=C(C1)\C(\CC1(CCOCC1)O[Si](C)(C)C(C)(C)C)=N/S(=O)C(C)(C)C)F | 5 |
C1(CC1)B(O)O.C(C)(C)(C)OC(N[C@@H](CC1=CC=C(C=C1)F)C(NC1=C(C=C(C=C1)I)F)=O)=O>C1(=CC=CC=C1)C.O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].C1(CCCCC1)P(C1CCCCC1)C1CCCCC1>C(C)(C)(C)OC(N[C@@H](CC1=CC=C(C=C1)F)C(NC1=C(C=C(C=C1)C1CC1)F)=O)=O | 3 |
FC(OC1=C(C=C2C=C(C=NC2=C1)C(=O)N[C@@H]1CC[C@H](CC1)OCC(=O)OC(C)(C)C)F)F>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.FC(OC1=C(C=C2C=C(C=NC2=C1)C(=O)N[C@@H]1CC[C@H](CC1)OCC(=O)O)F)F | 3 |
ClC=1C=C(C=CC1)B(O)O.BrC1=C(C(=O)OCC)C=CC(=C1)F>>ClC=1C=C(C=CC1)C=1C(=CC=C(C1)F)C(=O)OCC | 5 |
BrCCOCCBr.COC(CCCOC1=CC2=C(C(=CC=C2C=C1)O)C(C)=O)=O>N(C)(C)C=O.[H-].[Na+]>COC(CCCOC1=CC2=C(C(=CC=C2C=C1)OCCOCCBr)C(C)=O)=O | 3 |
[F:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.[C:10]([NH2:13])(=[O:12])[CH3:11].C[Si](Cl)(C)C.[CH3:19][C:20]1[CH:25]=[CH:24][C:23]([S:26]([OH:28])=[O:27])=[CH:22][CH:21]=1>C(#N)C.C1(C)C=CC=CC=1.COC(C)(C)C.O>[F:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]([S:26]([C:23]2[CH:24]=[CH:25][C:20]([CH3:19])=[CH:21][CH:22]=2)(=[O... | 1 |
C(C)(=O)OC1CCC=2C1=NC=C(C2N2C[C@H](C[C@H](C2)C)NC(=O)OC(C)(C)C)N.FC1=C(C(=CC=C1OC)F)C1=C(C=CC(=N1)C(=O)O)F>>C(C)(=O)OC1CCC=2C1=NC=C(C2N2C[C@H](C[C@H](C2)C)NC(=O)OC(C)(C)C)NC(=O)C2=NC(=C(C=C2)F)C2=C(C(=CC=C2F)OC)F | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:38]=[C:39]([O:43][CH3:44])[C:40]=1[O:41][CH3:42])[C:6]([N:8]1[CH2:12][CH2:11][C:10]([CH2:20][CH2:21][N:22]2[CH2:27][CH2:26][CH:25]([NH:28][C:29]3[NH:33][C:32]4[CH:34]=[CH:35][CH:36]=[CH:37][C:31]=4[N:30]=3)[CH2:24][CH2:23]2)([C:13]2[CH:18]=[CH:17][C:16]([F:19])=[CH:15][CH:14]=2)[CH2:9... | 1 |
S(=O)(=O)(F)F.N1CCNCC1.C(C)OC(=O)N1CCNCC1.ClC1=C(C(=O)O)C=C(C=C1)S(=O)(=O)F>>C(C)OC(=O)N1CCN(CC1)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)O | 5 |
C(C)(C)(C)OC(NCCCC(=O)NOCC1=CC=CC=C1)=O>>Cl.NCCCC(=O)NOCC1=CC=CC=C1 | 5 |
C1CCC2=C(C=3CCCC3C=C12)N1N=C(C=C1)C(=O)O>ClCCl.C(C)(C)N(C(C)C)CC.[Cl-].[NH4+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C1CCC2=C(C=3CCCC3C=C12)N1N=C(C=C1)C(=O)N | 3 |
ClC(OC(Cl)C)=O.C([N:15]1[CH2:20][CH2:19][CH:18]([NH:21][C:22](=[O:32])[CH2:23][S:24][C:25]2[CH:30]=[CH:29][CH:28]=[C:27]([Cl:31])[CH:26]=2)[CH2:17][CH2:16]1)C1C=CC=CC=1>ClC(Cl)C>[Cl:31][C:27]1[CH:26]=[C:25]([S:24][CH2:23][C:22]([NH:21][CH:18]2[CH2:19][CH2:20][NH:15][CH2:16][CH2:17]2)=[O:32])[CH:30]=[CH:29][CH:28]=1 | 2 |
ClC(=O)OCC1=CC=CC=C1.CC(CC(CCC(=O)O)=O)C>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.[Cl-].[NH4+]>CC(CC(CCC(=O)OCC1=CC=CC=C1)=O)C | 3 |
[C-:1]#[N:2].[Na+].[NH:4]1[CH2:9][CH2:8][O:7][CH2:6][CH2:5]1.Cl.[Cl:11][C:12]1[C:16]([Cl:17])=[C:15]([CH3:18])[NH:14][C:13]=1[C:19]([NH:21][C@H:22]1[CH2:27][CH2:26][N:25]([C:28]2[S:29][C:30]([C:35]([O:37][CH2:38][CH3:39])=[O:36])=[C:31]([CH:33]=O)[N:32]=2)[CH2:24][C@H:23]1[O:40][CH3:41])=[O:20]>O.CO>[C:1]([CH:33]([N:4]... | 2 |
BrC=1C(N(C2=CC(=NC=C2C1)Cl)C)=O.CC1=CC(=NC=C1B1OC(C(O1)(C)C)(C)C)[C@H](C)O>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]>ClC1=NC=C2C=C(C(N(C2=C1)C)=O)C=1C=NC(=CC1C)[C@H](C)O | 3 |
COC1=CC=C(C=N1)C1=CC=C(C(=O)O)C=C1.N1C(CCC1)CCC=1C=C(C#N)C=CC1>>COC1=CC=C(C=N1)C1=CC=C(C(=O)N2C(CCC2)CCC=2C=C(C#N)C=CC2)C=C1 | 5 |
C[O:2][C:3]([C:5]1[CH:14]=[C:13]([O:15][CH2:16][C:17]([N:19]2[CH2:24][CH2:23][CH:22]([O:25][CH3:26])[CH2:21][CH2:20]2)=[O:18])[C:12]2[C:7](=[CH:8][C:9]([CH3:27])=[CH:10][CH:11]=2)[N:6]=1)=[O:4].[OH-].[Na+]>C1COCC1>[CH3:26][O:25][CH:22]1[CH2:23][CH2:24][N:19]([C:17](=[O:18])[CH2:16][O:15][C:13]2[C:12]3[C:7](=[CH:8][C:9]... | 1 |
COC1=CC=C(CCl)C=C1.IC1=NNC2=C(C=CC=C12)[N+](=O)[O-]>>IC1=NN(C2=C(C=CC=C12)[N+](=O)[O-])CC1=CC=C(C=C1)OC | 5 |
C[O:2][C:3](=[O:27])[CH2:4][O:5][C:6]1[CH:11]=[C:10]([O:12][CH3:13])[C:9]([S:14][CH2:15][CH2:16][C:17]2[C:25]3[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=3)[NH:19][CH:18]=2)=[CH:8][C:7]=1[CH3:26].[H-].[Na+].[F:30][C:31]([F:41])([F:40])[C:32]1[CH:39]=[CH:38][C:35]([CH2:36]Br)=[CH:34][CH:33]=1.Cl>CN(C=O)C>[CH3:13][O:12][C:10]1... | 1 |
Cl[C:2]1[N:11]=[C:10]([C:12]2[C:13](=[O:26])[NH:14][C:15](=[O:25])[C:16]=2[C:17]2[C:18]3[S:24][CH:23]=[CH:22][C:19]=3[NH:20][CH:21]=2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.O[C@H](C1C=CC=CC=1)C(O)=O.[CH2:38]1[NH:43][CH2:42][CH2:41][N:40]2[CH2:44][CH2:45][CH2:46][C@H:39]12.C([O-])(O)=O.[Na+]>CN(C=O)C>[CH2:38]1... | 2 |
C(C)OC(C(C)(C)OC1=CC=C(C=C1)O)=O.COC1=CC=C(CN2C(N(C(C2)CCOS(=O)(=O)C2=CC=C(C=C2)C)C)=O)C=C1>>C(C)OC(C(C)(C)OC1=CC=C(C=C1)OCCC1N(C(N(C1)CC1=CC=C(C=C1)OC)=O)C)=O | 5 |
CS(=O)(=O)Cl.C(#N)C=1C(=CC(=NC1)NC(=O)N1CCCC2=CC(=C(N=C12)C(OC)OC)CO)OC(C)C>C1CCCO1.CCN(CC)CC>CS(=O)(=O)OCC=1C(=NC=2N(CCCC2C1)C(NC1=NC=C(C(=C1)OC(C)C)C#N)=O)C(OC)OC | 3 |
[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11][C:12]1[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=1)[C:6]1[CH:19]([CH2:24][C:25]([O:27]CC)=[O:26])[CH2:20][CH2:21][CH2:22][CH2:23][C:5]2=1.[Li+].[OH-].C(OCC)(=O)C.Cl>C(O)C.CCCCCC>[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11][C:12]1[CH:13]=[... | 1 |
[Cl:1][C:2]1[C:10]2[N:9]=[C:8]3[N:11]([C:15]4[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][C:16]=4[Cl:22])[CH2:12][CH2:13][CH2:14][N:7]3[C:6]=2[C:5]([CH:23](O)[CH2:24][CH3:25])=[CH:4][CH:3]=1>ClCCl>[Cl:1][C:2]1[C:10]2[N:9]=[C:8]3[N:11]([C:15]4[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][C:16]=4[Cl:22])[CH2:12][CH2:13][CH2:14][N:7]3... | 1 |
BrC=1C=C2CCOC(C2=CC1OC)C=O.BrC=1C=C2CCOC(C2=CC1OC)CN1CCNCC1>ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>BrC=1C=C2CCOC(C2=CC1OC)CN1CCN(CC1)CC1OCCC2=CC(=C(C=C12)OC)Br | 3 |
I[CH2:2][C@H:3]1[O:7][C:6](=[O:8])[N:5]([C:9]2[CH:10]=[CH:11][C:12]3[S:17][CH2:16][C:15](=[O:18])[NH:14][C:13]=3[CH:19]=2)[CH2:4]1.[C:20]([N:27]1[CH2:32][CH2:31][NH:30][CH2:29][CH2:28]1)([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21]>CN(C=O)C.O.CC(OC)(C)C>[C:23]([O:22][C:20]([N:27]1[CH2:32][CH2:31][N:30]([CH2:2][C@H:... | 1 |
ClC=1N=NC(=CC1)C#N.FC=1C=C(CN2CCC(CC2)N)C=C(C1F)F>>FC=1C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C#N)C=C(C1F)F | 5 |
C(C=C)OC(=O)NC(C(=O)O)CC1=CC=C(C=C1)Cl.C(C)OC(CNC(C)C)OCC>N(C)(C)C=O.C(C)(C)N=C=NC(C)C.ON1N=NC2=C1N=CC=C2>ClC1=CC=C(C=C1)CC(C(N(C(C)C)CC(OCC)OCC)=O)NC(OCC=C)=O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C)OC(CC[C@H](N)C(=O)O)=O>CO[H].CCN(CC)CC>C(C)OC(CCC(C(=O)O)NC(=O)OC(C)(C)C)=O | 3 |
[N+](=O)([O-])C1=CC=C(CC(N(CC(=O)O)CC(=O)O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O)C=C1>>NC1=CC=C(CC(N(CC(=O)O)CC(=O)O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O)C=C1 | 5 |
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