smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH2:1]([S:4]([N:7]1[CH2:12][CH2:11][C:10](=O)[CH2:9][CH2:8]1)(=[O:6])=[O:5])[CH2:2][CH3:3].C[Si]([C:18]#[N:19])(C)C.C(OCC)C.[N:25]1([C:31]([O:33][C:34]([CH3:37])([CH3:36])[CH3:35])=[O:32])[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]1>CO.[I-].[Zn+2].[I-]>[C:18]([C:10]1([N:28]2[CH2:29][CH2:30][N:25]([C:31]([O:33][C:34]([CH3:... | 1 |
N(N)C1=NC=CC=C1.FC1=CC=C(C=C1)CC(C)=O>C1(=CC=CC=C1)C.O>N1=C(C=CC=C1)NN=C(CC1=CC=C(C=C1)F)C | 3 |
N[C@H](CN1N=C(C=C1)C1=CC(=C(C#N)C(=C1)F)Cl)C.CC(=CN1N=C(C=C1)C(=O)O)C>ClCCl>ClC=1C=C(C=C(C1C#N)F)C1=NN(C=C1)C[C@H](C)NC(=O)C1=NN(C=C1)C=C(C)C | 3 |
COC1=CC=C(CS)C=C1.BrCCCBr>O.CO[H].C[O-].[Na+]>BrCCCSCC1=CC=C(C=C1)OC | 3 |
[OH:1][CH:2]1[C:7]([CH3:9])([CH3:8])[O:6][C:5]2[CH:10]=[CH:11][S:12][C:4]=2[CH:3]1[N:13]1[CH2:18][CH2:17][CH2:16][CH2:15][C:14]1=[O:19].[Br:20]Br>ClCCl>[Br:20][C:11]1[S:12][C:4]2[CH:3]([N:13]3[CH2:18][CH2:17][CH2:16][CH2:15][C:14]3=[O:19])[CH:2]([OH:1])[C:7]([CH3:8])([CH3:9])[O:6][C:5]=2[CH:10]=1 | 1 |
NC1=CC=C(C=C1)C=1C=C(C(=O)OC)C=CC1.O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO>CCO[H]>O[C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O)CO)NC1=CC=C(C=C1)C=1C=C(C(=O)OC)C=CC1 | 3 |
[CH:1]1[C:5]2=[C:6](O)[C:7]3[CH:14]=[CH:13][C:11](=[O:12])[O:10][C:8]=3[CH:9]=[C:4]2[O:3][CH:2]=1.[C:16]([O-])([O-])=[O:17].[K+].[K+].[I-].[Na+].P(O)([O-])([O-])=[O:25].[Na+].[Na+].[CH3:31][C:32]([CH3:34])=[O:33]>>[CH3:16][O:17][C:31](=[O:25])[CH:32]([O:33][C:6]1[C:5]2[CH:1]=[CH:2][O:3][C:4]=2[CH:9]=[C:8]2[C:7]=1[CH:14... | 1 |
C[C@@H]1CN(S(C2=C(O1)C=CC=C2)(=O)=O)CC2=C(C=CC(=C2)B2OC(C(O2)(C)C)(C)C)C.COCC/C=C/C(=O)OCC1=CC=CC=C1>O.CCN(CC)CC.O1CCOCC1.Cl[Rh].Cl[Rh].C1CC=CCCC=C1.C2CC=CCCC=C2>COCCC(CC(=O)OCC1=CC=CC=C1)C1=CC(=C(C=C1)C)CN1S(C2=C(O[C@@H](C1)C)C=CC=C2)(=O)=O | 3 |
NC(C(=O)OCC)=NO.C1(CC1)C=1C=CC=2N(C1)C=C(N2)CC(=O)O>N(C)(C)C=O.O.C(=O)(C=1NC=CN1)C=1NC=CN1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C1(CC1)C=1C=CC=2N(C1)C=C(N2)CC2=NC(=NO2)C(=O)OCC | 3 |
[NH2:1][C:2]1[C:9]([O:10][CH2:11][CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=2)=[CH:8][C:7]([OH:19])=[CH:6][C:3]=1[C:4]#[N:5].C(P(CCCC)CCCC)CCC.[CH3:33][O:34][CH2:35][C@H:36](O)[CH3:37].N(C(N1CCCCC1)=O)=NC(N1CCCCC1)=O>O1CCCC1>[NH2:1][C:2]1[C:9]([O:10][CH2:11][CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][N:14]=2... | 2 |
C1(CC1)CS(=O)(=O)C1=C(C=O)C=C(C=C1)[N+](=O)[O-]>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C1(CC1)C1=CC2=C(S1(=O)=O)C=CC(=C2)[N+](=O)[O-] | 3 |
FC=1C=C(C=CC1)B(O)O.COC(CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(C=C1)N)=O>>COC(CC1CCC(CC1)C1=CC=C(C=C1)C1=NC=C(C=C1)NC1=CC(=CC=C1)F)=O | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CS(=O)(=O)[O-].C(C)OC(=O)C=1C=C(C2=CC=C(C=C2C1)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C1CC[NH2+]CC1>CO[H].CCN(CC)CC>C(C)OC(=O)C=1C=C(C2=CC=C(C=C2C1)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)C1CCN(CC1)C(=O)OCCCC | 3 |
NC([C@H](CC(C)C)NC([C@H](CCCNC(OCC1C2=CC=CC=C2C=2C=CC=CC12)=O)NC(=O)C1CCCC1)=O)=O>N(C)(C)C=O.N1CCCCC1>NCCC[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)C1CCCC1 | 3 |
CC=1C(=NC=C(C1)NC(C(=O)N1[C@@H](CC[C@H](C1)C)C1=CC=C(C=C1)C1=CC=NN1)=O)NC(OC(C)(C)C)=O>ClCCl.Cl.O1CCOCC1>NC1=C(C=C(C=N1)NC(C(=O)N1[C@@H](CC[C@H](C1)C)C1=CC=C(C=C1)C1=CC=NN1)=O)C | 3 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH3:19])=[C:6]([C:8]2[CH:17]=[C:16]3[C:11]([CH:12]=[C:13]([NH2:18])[N:14]=[CH:15]3)=[CH:10][CH:9]=2)[CH:7]=1.Br[C:21]1[CH:26]=[CH:25][CH:24]=[C:23]([O:27][CH3:28])[N:22]=1.O1CCOCC1.C1(P(C2C=CC=CC=2)C2C3OC4C(=CC=CC=4P(C4C=CC=CC=4)C4C=CC=CC=4)C(C)(C)C=3C=CC=2)C=CC=CC=1.C(=O)([O-])[O-].[Cs+]... | 1 |
Cl.[CH3:2][C@:3]12[CH:16]3[CH2:17][CH:14]([C:15]3([CH3:19])[CH3:18])[CH2:13][C@H:4]1[O:5][B:6]([C@@H:8]1[CH2:12][CH2:11][CH2:10][NH:9]1)[O:7]2.[N:20]1[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[C:23]([C:30]([NH:32][CH2:33][C:34](O)=[O:35])=[O:31])=[CH:22][CH:21]=1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(... | 1 |
ClC1=CC=C2CC(NCC2=C1)C(=O)OC>>ClC1=CC=C2C=C(N=CC2=C1)C(=O)OC | 5 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:35]=[CH:36][CH:37]=1)[C:6]([NH:8][C:9]1[C:10]([CH3:34])=[C:11]2[C:17]([C@@H:18]3[CH2:23][CH2:22][N:21](C(OC(C)(C)C)=O)[C:20]([CH3:32])([CH3:31])[CH2:19]3)=[CH:16][N:15]([CH3:33])[C:12]2=[N:13][CH:14]=1)=[O:7])#[N:2].[ClH:38]>CCOC(C)=O>[ClH:38].[C:1]([C:3]1[CH:4]=[C:5]([CH:35]=[CH:36][CH:37]... | 2 |
C1NCCCC2=C1C=CC=C2.COC([C@H](CCC(=O)O)NC(=O)OC(C)(C)C)=O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C(C)(C)(C)OC(=O)N[C@H](C(=O)OC)CCC(N1CC2=C(CCC1)C=CC=C2)=O | 3 |
C(CS)(=O)OCC.BrC1=C(SC=C1Br)C(CCCCCCCCCCCCC)=O>>C(C)OC(=O)C1=C(C2=C(S1)C(=CS2)Br)CCCCCCCCCCCCC | 5 |
C(C1=CC=CC=C1)N=[N+]=[N-].C(#C)C1=CC(=C(C=N1)N)C=1C(=NC=C(C1)C1=CC=C(C=C1)CN1CCCCC1)F>[Cu]I.N(C)(C)C=O.ClCCl>C(C1=CC=CC=C1)N1N=NC(=C1)C1=CC=2C3=C(NC2C=N1)N=CC(=C3)C3=CC=C(C=C3)CN3CCCCC3 | 3 |
[OH:1][CH2:2][CH2:3][CH2:4][N:5]([CH3:13])[C:6](=[O:12])[O:7][C:8]([CH3:11])([CH3:10])[CH3:9].C(N(CC)CC)C.C(=O)([O-])O.[Na+].[CH3:26][S:27](Cl)(=[O:29])=[O:28]>C(OCC)(=O)C>[CH3:26][S:27]([O:1][CH2:2][CH2:3][CH2:4][N:5]([C:6]([O:7][C:8]([CH3:10])([CH3:9])[CH3:11])=[O:12])[CH3:13])(=[O:29])=[O:28] | 1 |
[O:1]1[C:5]2([CH2:15][CH2:14][C:8]3([CH2:12][CH2:11][NH:10][C:9]3=[O:13])[CH2:7][CH2:6]2)[O:4][CH2:3][CH2:2]1.C(=O)([O-])[O-].[K+].[K+].Br[C:23]1[CH:33]=[CH:32][C:26]2[O:27][C:28]([F:31])([F:30])[O:29][C:25]=2[CH:24]=1>C1(C)C=CC=CC=1>[F:31][C:28]1([F:30])[O:27][C:26]2[CH:32]=[CH:33][C:23]([N:10]3[CH2:11][CH2:12][C:8]4(... | 1 |
[CH2:1]([O:8][C:9]([N:11]1[CH2:16][CH2:15][C:14]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)([C:17](O)=[O:18])[CH2:13][CH2:12]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O=S(Cl)Cl.[CH3:30][NH:31][CH2:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1.CCN(C(C)C)C(C)C>C(Cl)(Cl)Cl>[CH2:1]([O:8][C:9]([N:11]1[CH2:... | 1 |
CN1N=C(C=C1)B1OC(C(O1)(C)C)(C)C.ClC1=CN=CC(=N1)C(=O)OC(C)(C)C>>CN1N=C(C=C1)C1=CN=CC(=N1)C(=O)OC(C)(C)C | 5 |
NC=1C(=C(C=CC1)CCC(=O)OC(C)(C)C)C.ClC1=CC=C(C=C1)[C@@H](C(=O)O)[C@H](C(F)(F)F)C>N(C)(C)C=O.c1ccncc1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC1=CC=C(C=C1)[C@@H](C(=O)NC=1C(=C(C=CC1)CCC(=O)OC(C)(C)C)C)[C@H](C(F)(F)F)C | 3 |
N1=CC(=C2N1C=CC=N2)C(=O)O.C[C@@H]1CN(CCN1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F>>C[C@H]1N(CCN(C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)C(=O)C=1C=NN2C1N=CC=C2 | 5 |
[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[CH:12]=[C:11]([C:13]([OH:15])=O)[N:10]=[CH:9]2)[CH:5]=[CH:6][CH:7]=1.[C:16]([NH:19][NH2:20])(=[O:18])[CH3:17].ON1C2N=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC>CN(C=O)C>[C:16]([NH:19][NH:20][C:13]([C:11]1[N:10]=[CH:9][N:8]([C:4]2[CH:5]=[CH:6][CH:7]=[C:2]([Br:1])[CH:3]=2)[CH:12]=1)=[O:15])(=[O:18])[C... | 1 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([NH:12][C:13]2[CH:18]=[CH:17][C:16]([S:19][C:20]3[C:29]4[C:24](=[CH:25][C:26]([O:30][CH3:31])=[CH:27][N:28]=4)[N:23]=[CH:22][CH:21]=3)=[CH:15][CH:14]=2)=[N:4][N:3]=1.[C-:32]#[N:33].[Na+]>CS(C)=O>[CH3:31][O:30][C:26]1[CH:25]=[C:24]2[C:29]([C:20]([S:19][C:16]3[CH:1... | 1 |
[O:1]1[CH:5]=[CH:4][N:3]=[C:2]1[C:6]1[CH:7]=[C:8]([C:24]([O:26]C)=[O:25])[C:9]2[CH2:10][CH2:11][N:12]([CH:17]([CH2:21][CH2:22][CH3:23])[CH2:18][CH2:19][CH3:20])[C:13](=[O:16])[C:14]=2[CH:15]=1.[OH-].[Na+]>O1CCOCC1>[O:1]1[CH:5]=[CH:4][N:3]=[C:2]1[C:6]1[CH:7]=[C:8]([C:24]([OH:26])=[O:25])[C:9]2[CH2:10][CH2:11][N:12]([CH:... | 1 |
[C:1]([OH:9])(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[N:4][CH:3]=1.C(Cl)(=O)C(Cl)=O.[NH2:16][CH2:17][CH2:18][NH:19][C:20](=[O:26])[O:21][C:22]([CH3:25])([CH3:24])[CH3:23].CCN(CC)CC>C(Cl)Cl.CN(C=O)C>[C:1]([NH:16][CH2:17][CH2:18][NH:19][C:20](=[O:26])[O:21][C:22]([CH3:24])([CH3:23])[CH3:25])(=[O:9])[C:2]1[CH:7]=[CH:6][CH:5]=[N:4][... | 1 |
Cl.N1CCC1.C(C)(C)(C)OCC1=NC(=NC=C1C(=O)OCC)Cl>CCN(CC)CC.CCO[H]>N1(CCC1)C1=NC=C(C(=N1)COC(C)(C)C)C(=O)OCC | 3 |
BrC1=NNC(=N1)Br.CS(=O)(=O)OCC>>BrC1=NN(C(=N1)Br)CC | 5 |
FC1=CC=C(C=C1)N1N=CC2=CC(=C(C=C12)C)N1C[C@H](CC1)NC(OC(C)(C)C)=O>ClCCl.Cl.O(C(C)(C)C)C.O1CCOCC1>Cl.FC1=CC=C(C=C1)N1N=CC2=CC(=C(C=C12)C)N1C[C@H](CC1)N | 3 |
Cl[CH2:2][CH2:3][CH2:4][C:5]1([C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)[O:9]CCO1.[CH3:17][N:18]1[C:31]2[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=2)[C:20]2([CH2:25][CH2:24][NH:23][CH2:22][CH2:21]2)[C:19]1=[O:32].C(=O)([O-])[O-].[K+].[K+].[I-].[K+]>O.CN(C)C=O>[F:16][C:13]1[CH:12]=[CH:11][C:10]([C:5]([CH2:4][CH2:... | 1 |
[CH3:1][O:2][C:3]1[C:10]([CH3:11])=[C:9]([CH3:12])[C:8]([O:13][CH3:14])=[C:7]([CH3:15])[C:4]=1[CH:5]=O.C([O-])(=O)C.[NH4+].[N+:21]([CH3:24])([O-:23])=[O:22]>>[CH3:1][O:2][C:3]1[C:4]([CH:5]=[CH:24][N+:21]([O-:23])=[O:22])=[C:7]([CH3:15])[C:8]([O:13][CH3:14])=[C:9]([CH3:12])[C:10]=1[CH3:11] | 1 |
COCOC=1C(=CC2=C(N=C(O2)C)C1)B1OC(C(O1)(C)C)(C)C.ClC=1N=C2C=CC(=NC2=CC1)N1CC(CC1)N(C(OC(C)(C)C)=O)C1CC1>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[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]>C1(CC1)N(C(OC(C)(C)C)=O)C1CN(C... | 3 |
[C:1]([O:5][C@@H:6]([C:12]1[C:21]([CH3:22])=[CH:20][C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[C:13]=1[C:23]1[CH2:28][CH2:27][C:26]([CH3:30])([CH3:29])[CH2:25][CH:24]=1)[C:7]([O:9]CC)=[O:8])([CH3:4])([CH3:3])[CH3:2].[OH-].[Li+]>O1CCCC1.C(O)C.O>[C:1]([O:5][C@@H:6]([C:12]1[C:21]([CH3:22])=[CH:20][C:19]2[C:14](=[CH:15... | 1 |
C(C1=CC=CC=C1)N.BrC1=CC(OC1=CBr)=O>ClCCl>BrC1=CC(OC1(CBr)NCC1=CC=CC=C1)=O | 3 |
Cl[C:2]1[CH:3]=[CH:4][C:5]2[C:14]3[C:9](=[N:10][CH:11]=[CH:12][CH:13]=3)[NH:8][C:7](=[O:15])[C:6]=2[CH:16]=1.FC1C=CC(B(O)O)=CC=1.C1(P(C2CCCCC2)C2C=CC=CC=2[C:40]2[C:45]([O:46][CH3:47])=[CH:44][CH:43]=[CH:42][C:41]=2OC)CCCCC1.C(=O)([O-])[O-].[K+].[K+]>O1CCOCC1.O.CO.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH3:47][O:46][C:45]1[C... | 1 |
[C-]#N.[Zn+2].[C-]#N.BrC=1C=CC=C2C(=CN(C12)CC1CCCCC1)C1=NSC(=N1)CO>N(C)(C)C=O.C(C)OCC.ClCCl.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C1(CCCCC1)CN1C=C(C2=CC=CC(=C12)C#N)C1=NSC(=N1)CO | 3 |
C(C)(C)(C)OC(=O)NC([C@H]1NCC[C@@H]1C)=O>Cl.O1CCOCC1>Cl.C[C@@H]1[C@H](NCC1)C(=O)N | 3 |
[Cl:1][C:2]1[C:3]([NH:21][C:22]2[CH:31]=[CH:30][CH:29]=[CH:28][C:23]=2[C:24]([NH:26][CH3:27])=[O:25])=[N:4][C:5]([NH:8][C:9]2[CH:17]=[C:16]([N+:18]([O-])=O)[CH:15]=[C:14]3[C:10]=2[CH2:11][CH2:12][CH2:13]3)=[N:6][CH:7]=1.C(O)C>O=[Pt]=O.CCOC(C)=O>[NH2:18][C:16]1[CH:15]=[C:14]2[C:10]([CH2:11][CH2:12][CH2:13]2)=[C:9]([NH:8... | 2 |
[Br-].[Br:2][C:3]1[CH:4]=[N+:5]([CH2:24][C:25]2[CH:26]=[C:27](C)[CH:28]=[CH:29][CH:30]=2)[CH:6]=[CH:7][C:8]=1[CH2:9][CH:10]1[CH2:18][C:17]2[C:12](=[CH:13][C:14]([O:21][CH3:22])=[C:15]([O:19][CH3:20])[CH:16]=2)[C:11]1=[O:23].[BH4-].[Na+].[CH3:34]O>C1COCC1>[Br:2][C:3]1[CH2:4][N:5]([CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[C... | 1 |
O[C:2]1([C:25]2[CH:30]=[CH:29][CH:28]=[C:27]([O:31][CH3:32])[CH:26]=2)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4]([C:11]2[CH:16]=[CH:15][C:14]3[O:17][CH2:18][O:19][C:13]=3[CH:12]=2)=[C:3]1[C:20]([O:22][CH2:23][CH3:24])=[O:21].C([SiH](CC)CC)C.B(F)(F)F.CCOCC.Cl>C(Cl)Cl>[CH3:32][O:31][C:27]1[CH:26]=[C:25]([CH:2]2[C:10... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[N:9]1[C@H:13](CO)[CH2:12][CH2:11][C@@H:10]1[CH2:16]O.S(Cl)([Cl:20])=O.[CH:22]([Cl:25])(Cl)Cl>>[ClH:20].[Cl:20][CH2:16][C@H:10]1[CH2:11][CH2:12][C@@H:13]([CH2:22][Cl:25])[N:9]1[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][C:3]=1[O:2][CH3:1] | 2 |
C(C=C)[Mg]Br.ClC(B1OC(C(O1)(C)C)(C)C)Cl>C1CCCO1>ClC(CC=C)B1OC(C(O1)(C)C)(C)C | 3 |
S(=O)(=O)(O)O.NN.C1(=CC=CC=C1)/C=1/C(=O)OC(\C1)=O>O>C1(=CC=CC=C1)C=1C(NNC(C1)=O)=O | 3 |
ClC=1C=C(C=CC1)O.BrCC1=CC=C(C=C1)C1=NOC(=C1)C(=O)N>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC=1C=C(OCC2=CC=C(C=C2)C2=NOC(=C2)C(=O)N)C=CC1 | 3 |
CI.ClC1=C(C=C(CN2C(N(C=3N=CN(C3C2=O)C)C)=O)C=C1)CO>N(C)(C)C=O.[H-].[Na+]>ClC1=C(C=C(CN2C(N(C=3N=CN(C3C2=O)C)C)=O)C=C1)COC | 3 |
Cl.[NH2:2][C@H:3]1[CH2:6][C@H:5]([C:7]([OH:9])=[O:8])[CH2:4]1.O=S(Cl)[Cl:12].[CH3:14][CH2:15]O>>[ClH:12].[NH2:2][C@H:3]1[CH2:6][C@H:5]([C:7]([O:9][CH2:14][CH3:15])=[O:8])[CH2:4]1 | 1 |
O[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8]C(=O)C.[H-].[Na+].[CH2:14]([CH:16]1[O:18][CH2:17]1)Cl.[OH2:19]>CN(C=O)C>[O:18]1[C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=2[NH:8][CH:16]([CH2:14][OH:19])[CH2:17]1 | 2 |
[Cl:1][C:2]1[C:3]([O:13][CH3:14])=[C:4]([C:7]([N+:10]([O-])=O)=[CH:8][CH:9]=1)[C:5]#[N:6].[ClH:15].[Cl:16][CH2:17][C:18]#N>C1COCC1.O1CCOCC1.[Pd]>[Cl:15][C:5]1[C:4]2[C:7](=[CH:8][CH:9]=[C:2]([Cl:1])[C:3]=2[O:13][CH3:14])[N:10]=[C:18]([CH2:17][Cl:16])[N:6]=1 | 2 |
FC(CCBr)(F)F.CN1C(NC2=C1C=CC(=C2)N2C(N(C(C(=C2)C(=O)OCC)=O)C2CCC1=C(C=CC=C21)C(F)(F)F)=O)=O>N(C)(C)C=O.[I-].[K+].C(=O)([O-])[O-].[Cs+].[Cs+]>CN1C(N(C2=C1C=CC(=C2)N2C(N(C(C(=C2)C(=O)OCC)=O)[C@@H]2CCC1=C(C=CC=C21)C(F)(F)F)=O)CCC(F)(F)F)=O | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]2([C:21]3[C:12](=[CH:13][C:14]4[O:19][CH2:18][CH2:17][O:16][C:15]=4[CH:20]=3)[O:11][CH2:10]2)[C:2]1=[O:22].Br.Br[CH2:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][N:27]=1.BrCC1CCCCO1>>[N:27]1[CH:28]=[CH:29][CH:30]=[CH:31][C:26]=1[CH2:25][N:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH... | 1 |
C(CCC)(=O)OC(CCC)=O.CC1(CC2=C(C(=C(C(=C2C1)C)C1CC(CC(C1)=O)=O)C)C)C>C1(=CC=CC=C1)C.C1(=CC=NC=C1)N(C)C>CC1(CC2=C(C(=C(C(=C2C1)C)C1CC(=C(C(C1)=O)C(CC)=NOCC=C)O)C)C)C | 3 |
[N+:1]([C:4]1[CH:5]=[C:6]([OH:10])[CH:7]=[CH:8][CH:9]=1)([O-:3])=[O:2].[CH:11](I)([CH3:13])[CH3:12].C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[CH:11]([O:10][C:6]1[CH:5]=[C:4]([N+:1]([O-:3])=[O:2])[CH:9]=[CH:8][CH:7]=1)([CH3:13])[CH3:12] | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:6]=[C:7]([Cl:9])[CH:8]=1)[NH2:5].[CH2:10]([C:12](=O)[C:13]([O-:15])=[O:14])[CH3:11].[CH:17]1[CH2:21]CC[CH:18]=1.F[C:23](F)(F)[C:24](O)=O>C(#N)C>[CH2:23]([O:15][C:13]([CH:12]1[CH:10]2[CH2:18][CH2:17][CH2:21][CH:11]2[C:3]2[C:2]([Cl:1])=[CH:8][C:7]([Cl:9])=[CH:6][C:4]=2[NH:5]1)=[O:14])[CH3:24] | 1 |
[NH2:1][CH2:2][C@H:3]1[N:8]([C:9]([C:11]2[N:12]=[C:13]([CH3:23])[S:14][C:15]=2[C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([Cl:22])[CH:17]=2)=[O:10])[CH2:7][C@H:6]2[C@@H:4]1[CH2:5]2.[F:24][C:25]([F:36])([F:35])[C:26]1[CH:27]=[C:28]([CH:32]=[CH:33][CH:34]=1)[C:29](O)=[O:30]>>[Cl:22][C:18]1[CH:17]=[C:16]([C:15]2[S:14][C:13]([CH3... | 1 |
O(C(C)(C)C)C.C(C)OC1(OCC(OC1)(COCCCCCCC)OCC)COCCCCCCC>>C(CCCCCC)OCC(CO)=O | 5 |
Br[C:2]1[O:3][C:4]([N+:7]([O-:9])=[O:8])=[CH:5][CH:6]=1.C(N(CC)CC)C.[C:17]([C:19]1[CH:26]=[CH:25][C:22]([C:23]#[N:24])=[CH:21][CH:20]=1)#[CH:18]>C(#N)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[N+:7]([C:4]1[O:3][C:2]([C:18]#[C:17][C:19]2[CH:26]=[CH:25][C:22]([C:23]#[N... | 1 |
IC1=C(C=C2C(C=CNC2=C1)=O)OC>C(C)(=O)O.ClN1C(CCC1=O)=O>ClC1=CNC2=CC(=C(C=C2C1=O)OC)I | 3 |
[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[CH2:6][NH:7][C:8]([NH2:10])=[S:9].Br[CH2:12][C:13](=O)[C:14]([OH:16])=[O:15]>>[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[CH2:6][NH:7][C:8]1[S:9][CH:12]=[C:13]([C:14]([OH:16])=[O:15])[N:10]=1 | 1 |
[NH2:1][NH:2][C:3]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][N:6]=1)=[NH:4].[F:11][C:12]1[CH:13]=[CH:14][C:15]([OH:20])=[C:16]([CH:19]=1)[CH:17]=O>>[F:11][C:12]1[CH:13]=[CH:14][C:15]([OH:20])=[C:16]([C:17]2[NH:1][N:2]=[C:3]([C:5]3[CH:10]=[CH:9][CH:8]=[CH:7][N:6]=3)[N:4]=2)[CH:19]=1 | 2 |
[N:1]1([CH2:6][CH2:7][CH2:8][NH2:9])[CH:5]=[CH:4][N:3]=[CH:2]1.[OH:10][C:11]1[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][C:12]=1[CH:13]=O.C[Si]([N:24]=[N+:25]=[N-:26])(C)C.[N+:27]([CH:29]1[CH2:31][CH2:30]1)#[C-:28]>CO>[CH:29]1([N:27]2[C:28]([CH:13]([NH:9][CH2:8][CH2:7][CH2:6][N:1]3[CH:5]=[CH:4][N:3]=[CH:2]3)[C:12]3[CH:15]=... | 1 |
[C:1]([O:5][C:6](=[O:33])[NH:7][CH2:8][CH2:9][CH2:10][NH:11][CH:12]([C:15]1[N:20]([CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[C:19](=[O:28])[C:18]2=[CH:29][CH:30]=[C:31]([Cl:32])[N:17]2[N:16]=1)[CH2:13][CH3:14])([CH3:4])([CH3:3])[CH3:2].CCN(CC)CC.[C:41]1([CH3:50])[CH:46]=[CH:45][C:44]([C:47](Cl)=[O:48])=[CH... | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([O:16][CH3:17])=[O:15])=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.C([O-])([O-])=O.[K+].[K+].Br[CH2:25][CH2:26][CH2:27][Cl:28]>CC(=O)CC.C(OCC)(=O)C>[Cl:28][CH2:27][CH2:26][CH2:25][O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([O:16][CH3:17])=[O:15... | 1 |
NO.ClC=1C=CC2=C(C(=NCC=3N2C(=NN3)CCl)C3=C(C=CC=C3)Cl)C1>N(C)(C)C=O.[H-].[Na+]>ClC=1C=CC2=C(C(=NCC=3N2C(=NN3)CNO)C3=C(C=CC=C3)Cl)C1 | 3 |
C(CC)N1N=C(C=C1CC1CCOCC1)C(=O)N>ClCCl.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.CCN(CC)CC>C(CC)N1N=C(C=C1CC1CCOCC1)C#N | 3 |
Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][CH:7]([C:12]1[CH:13]=[N:14][CH:15]=[CH:16][CH:17]=1)[CH2:6][C:5]2=[O:18].[C:19]([C:21]1[CH:22]=[C:23](B(O)O)[CH:24]=[CH:25][CH:26]=1)#[N:20].C([O-])([O-])=O.[Cs+].[Cs+]>O1CCOCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=... | 1 |
N1(CCCCC1)CCCO.FC1=CC(=C(C=C1)OC)[N+](=O)[O-]>N(C)(C)C=O.[H-].[Na+]>COC1=C(C=C(OCCCN2CCCCC2)C=C1)[N+](=O)[O-] | 3 |
BrC1=C(C=CC(=C1)C(C)CC)OC>>C(C)(CC)C=1C=CCC(C1)(B(O)O)OC | 5 |
ClC1=CC=C(CNC(=O)C2=CN3C4=C(C=C(C=C4C2=O)I)CC3CO)C=C1>N(C)(C)C=O.CCN(CC)CC>ClC1=CC=C(CNC(=O)C2=CN3C4=C(C=C(C=C4C2=O)C#CCO)CC3CO)C=C1 | 3 |
FC1=C(C=CC(=C1)F)N1CCNCC1.CN1[C@@H](CN(CC1)C)CO>ClCCl.C(C)(C)N(C(C)C)CC.ClC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]>FC1=C(C=CC(=C1)F)N1CCN(CC1)C(=O)OC[C@H]1N(CCN(C1)C)C | 3 |
ClC=1C(=NC=CC1)C1(C=CC(CC1)=O)C>>ClC=1C(=NC=CC1)C1(CCC(CC1)=O)C | 5 |
[CH:1]([C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([O:13][C:14]3[C:21]([Cl:22])=[CH:20][C:17]([CH2:18]O)=[CH:16][C:15]=3[Cl:23])[CH:11]=2)[NH:6][CH:5]=1)([CH3:3])[CH3:2].[Br:24]P(Br)(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.N1C=CC=CC=1>C(#N)C>[CH:1]([C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([O:13][C:14]3[C:21]([Cl:22])=[CH:20][C... | 1 |
C(C)OC(C(C(=O)OCC)CCC(C(F)(F)Br)(F)F)=O>[OH-].[Na+]>BrC(C(CCCC(=O)O)(F)F)(F)F | 3 |
C1(CCCCC1)=O.C(CO)O>>O1CCOC12CCCCC2 | 5 |
BrC=1C=CC(=C(C1)C(C(=O)OCC)=NO)F>C([O-])([O-])=O.[K+].[K+].CS(=O)C>BrC=1C=CC2=C(C(=NO2)C(=O)OCC)C1 | 3 |
C(C)(=O)NNC(=O)N1CCC2(CCCN(C2=O)CC2=CN(C3=CC=CC=C23)S(=O)(=O)C2=CC=C(C)C=C2)CC1>C1(=CC=CC=C1)C.P(=O)(Cl)(Cl)Cl>CC1=NN=C(O1)N1CCC2(CCCN(C2=O)CC2=CN(C3=CC=CC=C23)S(=O)(=O)C2=CC=C(C)C=C2)CC1 | 3 |
[CH3:1][O:2][C:3]1[O:4][C:5]([C:16]2[CH:25]=[CH:24][C:19]([O:20][CH2:21][CH2:22][OH:23])=[CH:18][CH:17]=2)=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)[N:7]=1.C(N(CC)CC)C.[CH3:33][S:34](Cl)(=[O:36])=[O:35]>C(OCC)(=O)C>[CH3:33][S:34]([O:23][CH2:22][CH2:21][O:20][C:19]1[CH:24]=[CH:25][C:16]([C:5]2[O... | 2 |
CCCCSC(SCC1C=CC(C(C)(C)C)=CC=1)=NC1C=CC=NC=1.C1C=C[N+]([O-])=C(SSC2C=CC=C[N+]=2[O-])C=1.[CH:42]1[C:47](Cl)=[C:46]([NH:49][C:50]2[C:55]([N+]([O-])=O)=[C:54](Cl)[C:53](C(F)(F)F)=[CH:52][C:51]=2[N+]([O-])=O)[N:45]=[CH:44][C:43]=1C(F)(F)F.C1C=CC(C2C(C#N)=C(Cl)N=[C:79]([Cl:86])C=2C#N)=CC=1.CO/N=C(/[C:100]1[CH:105]=[CH:104][... | 2 |
C1(=CC=CC=C1)C(C)N.COC1=CC=C(C=C1)N1C(=NC2=C1C=CC=C2)C2=CC=C(C(=O)O)C=C2>>COC1=CC=C(C=C1)N1C(=NC2=C1C=CC=C2)C2=CC=C(C(=O)NC(C)C1=CC=CC=C1)C=C2 | 5 |
C1(C)C=CC(S(O)(=O)=O)=CC=1.[CH3:12][O:13][C:14]1[C:22]([O:23][CH3:24])=[C:21]([O:25][CH3:26])[CH:20]=[CH:19][C:15]=1[C:16]([OH:18])=[O:17].[C:27]([OH:34])(=[O:33])/[CH:28]=[CH:29]\[C:30]([OH:32])=[O:31].[N:35]1([CH2:42][CH2:43][OH:44])[CH2:41][CH2:40][CH2:39][NH:38][CH2:37][CH2:36]1>C1C=CC=CC=1>[C:27]([OH:34])(=[O:33])... | 1 |
CNC(=O)C1=NN(C(=N1)C)C1=CC=C(C=C1)[N+](=O)[O-]>>CNC(=O)C1=NN(C(=N1)C)C1=CC=C(C=C1)N | 5 |
C1C=CC2N(O)N=NC=2C=1.C(Cl)CCl.NC(C1C=[C:20]([CH:24]=[C:25]([C:27]([N:29]([CH2:33][CH2:34][CH3:35])[CH2:30][CH2:31]C)=[O:28])C=1)[C:21]([OH:23])=O)=O.Cl.[NH2:37][C@@H:38]([CH2:68][C:69]1[CH:74]=[C:73]([F:75])[CH:72]=[C:71]([F:76])[CH:70]=1)[C@H:39]([OH:67])[CH2:40][N:41]([CH2:59][C:60]1[CH:65]=[CH:64][CH:63]=[C:62]([I:6... | 1 |
Cl[C:2]1([S:8](Cl)(=[O:10])=[O:9])[NH:6][C:5]([Cl:7])=[CH:4][S:3]1.[CH3:12][C:13]([CH3:17])([CH3:16])[CH2:14][NH2:15]>>[CH3:12][C:13]([CH3:17])([CH3:16])[CH2:14][N:15]([NH:15][CH2:14][C:13]([CH3:17])([CH3:16])[CH3:12])[S:8]([C:2]1[S:3][CH:4]=[C:5]([Cl:7])[N:6]=1)(=[O:10])=[O:9] | 1 |
CN.C1CCOC1.ClC=1C=C(CN2C(=C3C(=C2)C(CC3)=O)C3=C(C=CC=C3)F)C=CC1>>ClC=1C=C(CN2C(=C3C(=C2)C(CC3)NC)C3=C(C=CC=C3)F)C=CC1 | 5 |
N1(N=CC2=CC=C3C(=C12)C=CCO3)C[C@@H](C)O>>N(=[N+]=[N-])[C@H](CN1N=CC2=CC=C3C(=C12)C=CCO3)C | 5 |
[C:1]([O:5][C:6](=[O:25])[NH:7][C@H:8]1[CH2:14][CH2:13][C@@H:12]([O:15][Si](C(C)(C)C)(C)C)[CH2:11][N:10]([CH3:23])[C:9]1=[O:24])([CH3:4])([CH3:3])[CH3:2].[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O>C1COCC1>[C:1]([O:5][C:6](=[O:25])[NH:7][C@H:8]1[CH2:14][CH2:13][C@@H:12]([OH:15])[CH2:11][N:10]([CH3:23])[C:9]1=[O:24])([CH3:4])([CH... | 1 |
[C:1]([N:8]1[CH2:11][CH2:10][C@H:9]1[CH2:12][OH:13])([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].[Br:14][C:15]1[CH:16]=[C:17](O)[CH:18]=[N:19][CH:20]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CCOC(/N=N/C(OCC)=O)=O>C1COCC1>[C:1]([N:8]1[CH2:11][CH2:10][C@H:9]1[CH2:12][O:13][C:17]1[CH:18]=[N:19][CH:20]=[C:15]([Br:14])[CH:16... | 1 |
C(C)(=O)OC\C=C(/CCC1=C(C(=C(C(=C1C)OC)C)C)OC)\C>CC#N.O.[N+](=O)([O-])[O-].[NH4+].[Ce+4].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]>C(C)(=O)OC\C=C(/CCC1=C(C(C(=C(C1=O)C)C)=O)C)\C | 3 |
C(C1=CC=CC=C1)Br.CC1=C(OC2=C1C(=C(C=C2Cl)CCC)O)C(=O)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>CC1=C(OC2=C1C(=C(C=C2Cl)CCC)O)C(=O)OCC2=CC=CC=C2 | 3 |
[OH-].[Na+].[CH2:3]([O:5]CC)[CH3:4].Cl.[NH2:9][C@@H:10]([CH2:13][CH2:14][C:15]([N:17]1[CH2:22][CH2:21][C:20](=[C:23]2[C:29]3[CH:30]=[CH:31][CH:32]=[CH:33][C:28]=3[CH:27]=[CH:26][C:25]3[CH:34]=[CH:35][CH:36]=[CH:37][C:24]2=3)[CH2:19][CH2:18]1)=[O:16])[CH2:11][OH:12].C(Cl)(=O)C>O.C(OCC)(=O)C>[CH:33]1[C:28]2[CH:27]=[CH:26... | 1 |
N(=O)OCCCC.NC1=C(C(=O)NC2=CC(=C(C=C2)OCCN2CCCC2)OC)C=CC(=C1)OC1=CC=CC=C1>>COC=1C=C(C=CC1OCCN1CCCC1)N1N=NC2=C(C1=O)C=CC(=C2)OC2=CC=CC=C2 | 5 |
C(C)(C)(C)OC(N[C@@H]([C@H](CCl)O)CC1=C(C=CC(=C1)F)F)=O>CCO[H].[OH-].[K+]>C(C)(C)(C)OC(N[C@H](CC1=C(C=CC(=C1)F)F)[C@H]1OC1)=O | 3 |
C(C)(=O)OC(C)=O.C1(=CC=CC=C1)NC1=CC=NC=2NC3=C(C21)CNCC3>CCN(CC)CC.ClCCCl>C1(=CC=CC=C1)NC1=CC=NC=2NC3=C(C21)CN(CC3)C(C)=O | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:15][CH2:14][CH2:13][C@H:9]1[C:10]([OH:12])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].CN1CCOCC1.C(OC(Cl)=O)C(C)C.Cl.[NH2:32][C@H:33]([C:36]([O:38][CH3:39])=[O:37])[CH2:34][OH:35]>C(Cl)Cl>[C:1]([O:5][C:6]([N:8]1[CH2:15][CH2:14][CH2:13][C@H:9]1[C:10]([NH:32][C@H:33]([C:36]([O:38][CH3:39])=[O:37])[CH2:... | 1 |
C(C=CC1=CC=CC=C1)=O>O.CO[H].[OH-].[Na+].C1(=CC=CC=C1)[SiH3].C(=O)([O-])[O-].[Cs+].[Cs+]>C(C=CC1=CC=CC=C1)O | 3 |
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