smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[NH2:1][CH2:2][CH:3]([OH:21])[CH2:4][N:5]1[C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=2[CH2:9][CH2:8][C:7]2[CH:16]=[CH:17][C:18]([Cl:20])=[CH:19][C:6]1=2.C(N(CC)CC)C.[F:29][C:30]([F:43])([F:42])[O:31][C:32]1[CH:37]=[CH:36][C:35]([S:38](Cl)(=[O:40])=[O:39])=[CH:34][CH:33]=1.[Na+].[Cl-]>CN(C=O)C>[F:43][C:30]([F:29])([F:4... | 2 |
C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N1C[C@H](C[C@H](C1)NC(=O)OC(C)(C)C)C(=O)O.ClC1=C(CNC2CC2)C=CC=C1>>C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N1C[C@@H](C[C@@H](C1)C(N(C1CC1)CC1=C(C=CC=C1)Cl)=O)NC(=O)OC(C)(C)C | 5 |
BrC1=CC=C(C=C1)C(C(C)C)=O>>BrC1=CC=C(C=C1)C(C(C)C)N | 5 |
ClCC#N.ClC=1C(=C(C(=C(C1)C(C)=O)OC)C=1C=NNC1)C>N(C)(C)C=O.O.[H-].[Na+]>C(C)(=O)C=1C(=C(C(=C(C1)Cl)C)C=1C=NN(C1)CC#N)OC | 3 |
CO[CH:3](OC)[C:4](=[N:7][OH:8])[C:5]#[N:6].Cl.[C:12]([NH:16][NH2:17])([CH3:15])([CH3:14])[CH3:13].Cl.N>O.CO>[NH2:6][C:5]1[N:16]([C:12]([CH3:15])([CH3:14])[CH3:13])[N:17]=[CH:3][C:4]=1[N:7]=[O:8] | 1 |
[OH-].[Na+].[C:3]([O:9][CH2:10][CH3:11])(=[O:8])[CH2:4][C:5]([CH3:7])=[O:6].[CH3:12][C:13]1[CH:21]=[CH:20]C(C(Cl)=O)=[CH:15][CH:14]=1>O.C1(C)C=CC=CC=1>[CH2:10]([O:9][C:3](=[O:8])[CH2:4][C:5](=[O:6])[C:7]1[CH:20]=[CH:21][C:13]([CH3:12])=[CH:14][CH:15]=1)[CH3:11] | 1 |
[C:1](Cl)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:10][C:11]1[NH:15][N:14]=[N:13][C:12]=1[C:16](=[O:18])[NH2:17].O>N1C=CC=CC=1>[C:1]([NH:10][C:11]1[NH:15][N:14]=[N:13][C:12]=1[C:16](=[O:18])[NH2:17])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)([CH3:11])[C:8]([NH2:10])=S.[CH2:18](N)[CH2:19][NH2:20]>>[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]([C:8]1[NH:20][CH2:19][CH2:18][N:10]=1)([CH3:11])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1 | 1 |
[OH:1][CH:2]([CH3:10])[CH:3](C)[C:4]([O:6][CH2:7][CH3:8])=[O:5].[C-:11]#[N:12].[Na+]>>[C:11]([CH2:10][CH:2]([OH:1])[CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5])#[N:12] | 1 |
NC1=CC=C(C=C1)C1=CC=CC=C1.COC(=O)C=1OC(=C(C1)CCl)C>C1CCCO1.C([O-])([O-])=O.[K+].[K+].[I-].[K+]>COC(=O)C=1OC(=C(C1)CNC1=CC=C(C=C1)C1=CC=CC=C1)C | 3 |
C[N:2](C)/[CH:3]=[CH:4]/[C:5]([C:7]1[C:12](=[O:13])[CH:11]=[CH:10][N:9]([C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20]([F:23])([F:22])[F:21])[CH:15]=2)[N:8]=1)=O.[CH3:25][C:26]1[CH:31]=[CH:30][C:29]([CH3:32])=[CH:28][C:27]=1[NH:33]N.Cl>>[CH3:25][C:26]1[CH:31]=[CH:30][C:29]([CH3:32])=[CH:28][C:27]=1[N:33]1[C:5]([C:7]2[C:12... | 1 |
BrC1=C(C=CC(=C1)C(C)(C)C)CBr.C1(CCCCC1)N1C(NC(C(=C1O)C(=O)NCC(=O)OCC)=O)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=C(C=CC(=C1)C(C)(C)C)CN1C(N(C(=C(C1=O)C(=O)NCC(=O)O)O)C1CCCCC1)=O | 3 |
C(C)(C)(C)OC(N(C1CCN(CC1)C)C1=C2C=CN(C2=CC(=C1)Cl)COCC[Si](C)(C)C)=O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C)(C)(C)OC(N(C1CCN(CC1)C)C1=C2C=CNC2=CC(=C1)Cl)=O | 3 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:9]([CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([C:22]#[N:23])=[CH:18][CH:17]=2)[CH2:10][C:11](O)=[O:12])[CH:6]=[CH:7][CH:8]=1)#[N:2].Cl.[O:25]([NH2:27])[CH3:26].O>CN(C)C1C=CN=CC=1.CN(C=O)C>[C:22]([C:19]1[CH:20]=[CH:21][C:16]([CH2:15][CH2:14][CH:9]([C:5]2[CH:6]=[CH:7][CH:8]=[C:3]([C:1]#[N:2... | 1 |
OC1=CC=C2CCC(NC2=C1)=O>>BrC=1C=C2CCC(NC2=CC1O)=O | 5 |
FC(C1=CC=C(C=C1)C#CC(=O)O)(F)F.C(C(C)C)[C@H]1C(N[C@H](CN1)CC(C)C)=O.C(C(C)C)[C@H]1C(N[C@H](CN1C(C1=CC=C(C=C1)OC1=CC=CC=C1)=O)CC(C)C)=O>>C(C(C)C)[C@H]1C(N[C@H](CN1C(C#CC1=CC=C(C=C1)C(F)(F)F)=O)CC(C)C)=O | 5 |
N1=CC=CC2=CC=CC(=C12)S(=O)(=O)Cl.CC(C#N)(C)C1=CC=C(C=C1)N1C(NC=2C=NC=3C=CC(=CC3C21)C)=O>>CC(C#N)(C)C1=CC=C(C=C1)N1C(N(C=2C=NC=3C=CC(=CC3C21)C)S(=O)(=O)C=2C=CC=C1C=CC=NC21)=O | 5 |
CI.BrC=1C=C(C=C2C(NC(NC12)=S)C)Cl>>I.BrC=1C=C(C=C2C(NC(=NC12)SC)C)Cl | 5 |
C(OC([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([Cl:17])[CH:15]=2)/[C:10](=[CH:18]/[C:19]2[CH:24]=[C:23]([Cl:25])[CH:22]=[CH:21][C:20]=2[O:26][CH:27]([CH3:29])[CH3:28])/[C:9]1=[O:30])=O)(C)(C)C.[CH3:31][C:32]([CH:34]=[N:35][C:36]([O:38][Si](C)(C)C)=[CH2:37])=[CH2:33]>C1(C)C=CC=CC=1>[Cl:17][C:14]1[CH:15]=[C:16]2[NH:8][C... | 1 |
[CH2:1]([O:3][P:4]([CH2:23][C:24]([O:26]C)=[O:25])([CH:6]([CH2:15][CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[CH2:7][C:8](=[O:14])[CH2:9][CH2:10][CH2:11][CH2:12][CH3:13])=[O:5])[CH3:2].Cl>C(O)(=O)C>[CH2:1]([O:3][P:4]([CH2:23][C:24]([OH:26])=[O:25])([CH:6]([CH2:15][CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19... | 1 |
[Br-].C[Mg+].IC=1C=C(C=O)C=CC1C(F)(F)F>C1CCCO1.[Cl-].[NH4+]>IC=1C=C(C=CC1C(F)(F)F)C(C)O | 3 |
ClC1=C(C(=O)O)C=C(C=C1)S(=O)(=O)Cl>>ClC1=C(C(=O)O)C=C(C=C1)S(=O)=O | 5 |
[CH3:1][C:2]([N+:8]([O-:10])=[O:9])([CH3:7])[CH2:3][CH2:4][CH2:5][OH:6].C(N(CC)CC)C.[CH3:18][S:19](Cl)(=[O:21])=[O:20]>C(Cl)Cl>[CH3:18][S:19]([O:6][CH2:5][CH2:4][CH2:3][C:2]([CH3:7])([N+:8]([O-:10])=[O:9])[CH3:1])(=[O:21])=[O:20] | 1 |
CN1CCC(CC1)(C)COC1=CC=NC=2NC3=C(C21)C=C(N=C3)C#N>CC#N.C(C)(C)O.ClN1C(CCC1=O)=O>ClC1=C(C2=C(NC3=C2C=C(N=C3)C#N)N=C1)OCC1(CCN(CC1)C)C | 3 |
C1COCCN1.NC1=C2C(=NC=N1)N(N=C2C2=CC(=C(C=C2)NC(C2=C(C=C(C=C2)C(F)(F)F)F)=O)OC)C2=CC=C(C=C2)C=O>C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>NC1=C2C(=NC=N1)N(N=C2C2=CC(=C(C=C2)NC(C2=C(C=C(C=C2)C(F)(F)F)F)=O)OC)C2=CC=C(C=C2)CN2CCOCC2 | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9](=O)[CH2:10][NH:11][C:12]([C:14]1[CH:45]=[C:17]2[N:18]=[C:19]([CH3:44])[C:20]([C@H:33]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])[C:34]([O:36][CH2:37][CH3:38])=[O:35])=[C:21]([N:22]3[CH2:27][CH2:26][C:25](/[CH:29]=[CH:30]/[CH:31]=[CH2:32])([CH3:28])[CH2:24][CH2:23... | 2 |
COC(CC1=CC=C(C=C1)Br)=O.ClCCOCCCl>>COC(=O)C1(CCOCC1)C1=CC=C(C=C1)Br | 5 |
C[Sn](C1=CC=NC=C1)(C)C.ClC1=CC=C(CC2=C(N=C(O2)I)C(=O)OCC)C=C1>[Cu]I.O1CCOCC1.[Cl-].[Li+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC1=CC=C(CC2=C(N=C(O2)C2=CC=NC=C2)C(=O)OCC)C=C1 | 3 |
C(CCCCl)(Cl)=O.N[C@H]1[C@@H](CN(CC1)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C>ClCCl.CCN(CC)CC>ClCCCC(=O)N[C@H]1[C@@H](CN(CC1)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C | 3 |
CC=1N=C2N(N=C(C=C2C)C=2N=C3N(C(C2)=O)C=C(C=C3)F)C1.Cl.Cl.N1(CCCC1)[C@H]1CNCC1>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>CC=1N=C2N(N=C(C=C2C)C2=NC3=C(C(N2)=O)N=CC(=C3)N3C[C@@H](CC3)N3CCCC3)C1 | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[CH:9]=[C:8]([CH2:10]OS(C)(=O)=O)[C:7]=2[CH:16]=1.[OH2:17].Cl.[NH:19]1[CH2:24][CH2:23][CH2:22][CH2:21][C:20]1=O.C(N(C(C)C)C(C)C)C>CN(C)C=O>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[CH:9]=[C:8]([CH2:10][N:19]3[CH2:24][CH2:23][C:22](=[O:17])[CH2:21][CH2:20]3)[C:7]=2[CH:16]=1 | 1 |
OC1=NN(C(=C1)CCC(=O)OCC)C1=CC=CC=C1.FC(C1=CC=C(C=C1)C1=NOC(=C1)CCCCO)(F)F>>C1(=CC=CC=C1)N1N=C(C=C1CCC(=O)O)OCCCCC1=CC(=NO1)C1=CC=C(C=C1)C(F)(F)F | 5 |
COC=1C=C(C2=C(C=C(O2)C2=CC=C(C=C2)OC)C1)CO>>BrCC1=CC(=CC=2C=C(OC21)C2=CC=C(C=C2)OC)OC | 5 |
COCCBr.O[C@@H]1C[C@H](N(C1)C(=O)OC)C(=O)O>N(C)(C)C=O.[H-].[Na+]>COC(=O)N1[C@@H](C[C@H](C1)OCCOC)C(=O)O | 3 |
CC1=CC=C(C=C1)C(C(C)=O)=C>N(C)(C)C=O.[H-].[Na+].[I-].C[S+](C)C>CC1=CC=C(C=C1)C1(CC1)C(C)=O | 3 |
C1(=CC=CC=C1)S(=O)(=O)Cl.NC=1C(=NC=C(C1)Br)Cl>>BrC=1C=C(C(=NC1)Cl)N(S(=O)(=O)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1 | 5 |
N1=C(C=CC=C1C=O)C=O>C1(=CC=C(C=C1)S(=O)(=O)O)C.C(CO)O>FC(C=1N2C=C(C=C2C=CC1)C(=O)O)F | 3 |
C(C=C)Br.O=C1C=2N(CCCC1)N=C1C2CN(CC1)C(=O)OC(C)(C)C>C1CCCO1.Cl.C(CCC)[Li].C(C)(C)NC(C)C.CN(P(=O)(N(C)C)N(C)C)C.C(C)(C)[N-]C(C)C.[Li+]>C(C=C)C1C(C=2N(CCC1)N=C1C2CN(CC1)C(=O)OC(C)(C)C)=O | 3 |
[CH3:1][NH:2][CH2:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.C(=O)([O-])[O-].[Na+].[Na+].Br[CH2:23][CH:24]=[CH:25][C:26]#[C:27][C:28]([CH3:31])([CH3:30])[CH3:29]>CN(C)C=O>[CH3:29][C:28]([CH3:31])([CH3:30])[C:27]#[C:26]/[CH:25]=[CH:24]\[CH2:23][N:2]([CH2:3][C:4]1[CH:9]=[CH:8]... | 1 |
IC1=CC=C(C=C1)OC(F)(F)F.FC=1C(=NC=CC1)\C=N\[S@@](=O)C(C)(C)C>C1CCCO1.[Cl-].[Li+].C(C)(C)[Mg]Cl>FC=1C(=NC=CC1)[C@@H](N[S@@](=O)C(C)(C)C)C1=CC=C(C=C1)OC(F)(F)F | 3 |
BrC1=C(C#N)C(=CC=C1C)F>>BrC1=C2C(=NNC2=CC=C1C)N | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:28]=[C:29]([O:33][CH3:34])[C:30]=1[O:31][CH3:32])[CH2:6][N:7]1[CH2:11][CH2:10][C:9]([CH2:19][C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)([CH2:12][CH2:13][CH2:14]S(C)(=O)=O)[C:8]1=[O:27].[NH:35]1[C:39]2[CH:40]=[CH:41][CH:42]=[CH:43][C:38]=2[N:37]=[C:36]1[NH:44][CH:45]1[CH2:50... | 1 |
C1(=CC=CC=C1)CCCCC(=O)O>N(C)(C)C=O.ClS(Cl)=O>C1(=CC=CC=C1)CCCCC(=O)Cl | 3 |
C1(CCCCC1)N.C1(CCCCC1)NC(=O)C=1C(=CC(N(C1)C=1C=NC=CC1)=O)O.OC1=CC(N(C=C1C(=O)OC)C=1C=NC=CC1)=O>>C1(CCCCC1)NC(=O)C=1C(=C(C(N(C1)C=1C=NC=CC1)=O)C(=O)NCC(=O)O)O | 5 |
C(P1(=O)OP(CCC)(=O)OP(CCC)(=O)O1)CC.CCN(CC)CC.[CH2:26]([CH2:28][NH2:29])[OH:27].[CH3:30][O:31][C:32]1[CH:33]=[C:34]([NH:40][C:41]2[N:46]=[C:45]([N:47]3[CH:51]=[CH:50][C:49]([C:52]([F:55])([F:54])[F:53])=[N:48]3)[C:44]([C:56]3[CH:57]=[C:58]([C:62](O)=[O:63])[CH:59]=[N:60][CH:61]=3)=[CH:43][N:42]=2)[CH:35]=[C:36]([O:38][... | 2 |
C([O:3][C:4](=[O:20])[C:5]([N:7]1[CH2:12][CH2:11][CH:10]([CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH2:9][CH2:8]1)=[O:6])C>C(O)C.O>[CH2:13]([CH:10]1[CH2:9][CH2:8][N:7]([C:5](=[O:6])[C:4]([OH:20])=[O:3])[CH2:12][CH2:11]1)[C:14]1[CH:15]=[CH:16][CH:17]=[CH:18][CH:19]=1 | 2 |
ClC1=C(C(=NC=N1)N)C1=NOC(=N1)C.N[C@@H](C)C1=NC2=CC=CC(=C2C(N1C1CC1)=O)Cl>>NC1=C(C(=NC=N1)N[C@@H](C)C1=NC2=CC=CC(=C2C(N1C1CC1)=O)Cl)C1=NOC(=N1)C | 5 |
C(C)(C)(C)OC(=O)N1CC(CCC1)=O.NCCNC1=NC(=CC=C1)C=1NC(=CN1)C1CC1>O.ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C1(CC1)C1=CN=C(N1)C1=CC=CC(=N1)NCCNC1CN(CCC1)C(=O)OC(C)(C)C | 3 |
C(C)(=O)OC(C)=O.C(C)OC(OCC)OCC.FC1=C(C=CC=C1)CC(CC(=O)OCC)=O>O.NN>FC1=C(CC2=NNC=C2C(=O)OCC)C=CC=C1 | 3 |
[NH2:1][C:2]1[C:12]([OH:13])=[CH:11][C:10]([Cl:14])=[CH:9][C:3]=1[C:4]([O:6]CC)=[O:5]>Cl>[NH2:1][C:2]1[C:12]([OH:13])=[CH:11][C:10]([Cl:14])=[CH:9][C:3]=1[C:4]([OH:6])=[O:5] | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[NH:8][C:9]([C:11]3[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=3)=[CH:10][C:3]=12.Br[C:18]1[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=1.C(=O)([O-])[O-].[Na+].[Na+].Cl>CN1CCCC1=O.[Cu](Br)Br>[F:24][C:21]1[CH:22]=[CH:23][C:18]([N:8]2[C:4]3=[N:5][CH:6]=[CH:7][C:2]([CH3:1])=[C:3]3[CH:10]=[C:... | 1 |
C1(=CC=CC=C1)CCCCCCC#CC1=CC=C(C(=O)OC)C=C1>>C1(=CC=CC=C1)CCCCCCCCC1=CC=C(C(=O)OC)C=C1 | 5 |
[C:1]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][C:14]([OH:16])=O)([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].[Cl:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][O:24][CH2:25][CH2:26][O:27][CH2:28][CH2:29][NH2:30].C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C>C(Cl)Cl>[Cl:17][CH2:18][CH2:19][CH2:20][CH2:21... | 2 |
C1(CCCCC1)N1N=CC(=C1COC)C(=O)OC>O.CO[H].O[Li].O>C1(CCCCC1)N1N=CC(=C1COC)C(=O)O | 3 |
N1([C:6](=[S:31])[O:7][CH:8]([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[C:9]([O:11][CH:12]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[O:10])C=CN=C1.CO.[O:34]1CCOC[CH2:35]1>C(Cl)(Cl)Cl>[CH3:35][O:34][C:6]([O:7][CH:8]([C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1... | 1 |
N1=CC(=CC=C1)NS(=O)(=O)CC.BrCC=1SC(=CN1)C=1OC(=NN1)C(F)(F)F>N(C)(C)C=O.C(O)([O-])=O.[Na+]>N1=CC(=CC=C1)N(S(=O)(=O)CC)CC=1SC(=CN1)C=1OC(=NN1)C(F)(F)F | 3 |
F[C@@H]1COCC[C@H]1N.NC1=CC(=C(C(=O)OCC)C=C1N1CCOCC1)C=O>CO[H].C(#N)[BH3-].[Na+]>NC1=CC(=C(C(=O)OCC)C=C1N1CCOCC1)CN[C@H]1[C@@H](COCC1)F | 3 |
C(OC([N:8]([OH:26])[C:9]1([CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[Cl:25])[C:14](=[O:15])[NH:13][C:12](=[O:16])[NH:11][C:10]1=[O:17])=O)(C)(C)C>C(O)C.Cl>[OH:26][NH:8][C:9]1([CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[Cl:25])[C:14](=[O:15])[NH:13][C:12](=[O:16])[NH:11][C:10]1=[O:17] | 2 |
C(C)(C)(C)O[C@H](C(=O)OCC)C1=C2N3CCC(OCCCCOC=4C=CC=CC4CC(CNC(C4=NN2C(N=C1C)=C4)=O)=O)(CC3)C>>C(C)(C)(C)O[C@H](C(=O)OCC)C1=C2N3CCC(OCCCCOC=4C=CC=CC4CC4=CN=C(C5=NN2C(N=C1C)=C5)O4)(CC3)C | 5 |
ClC=1N=CC(=NC1)C(=O)NC=1NN=C(C1)OCC1=CC(=CC(=C1)OC)OC.C[C@@H]1N([C@@H](CNC1)C)CC#N>CS(=O)C.C(C)(C)N(C(C)C)CC>C(#N)CN1[C@@H](CN(C[C@@H]1C)C=1N=CC(=NC1)C(=O)NC=1NN=C(C1)OCC1=CC(=CC(=C1)OC)OC)C | 3 |
COC1=CC=2CC[C@H](C2C2=C1OCC2)CCNC(CC)=O>>OC1=CC=2CC[C@H](C2C2=C1OCC2)CCNC(CC)=O | 5 |
BrC1=CC=C(C=C1)C.ClC1=C(C=C(C=C1)SC)C=1C(=NN(C1)C)N>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CC(C)C1=CC(=C(C(=C1)C(C)C)C2=CC=CC=C2[PH+](C3CCCCC3)C4CCCCC4)C(C)C.CNC1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.[Pd]>CN1N=C2N(C3=CC=C(C=C3C2=C1)SC)C1=CC=C(C=C1)C | 3 |
I[C:2]1[CH:7]=[CH:6][C:5]2[C:8]3[CH2:13][CH2:12][NH:11][C:10]([CH2:15][N:16]4[C:24](=[O:25])[C:23]5[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=5)[C:17]4=[O:26])([CH3:14])[C:9]=3[O:27][C:4]=2[CH:3]=1.CC(C)([O-])C.[Na+].C(O)CO.CN(C)C=O.[F:43][C:44]1[CH:45]=[C:46]([SH:50])[CH:47]=[CH:48][CH:49]=1>[Cu]I>[F:43][C:44]1[CH:45]=[C:4... | 1 |
ClC1=CN=C(S1)N(S(=O)(=O)C1=CC(=C(C(=O)OC)C=C1)F)CC1=C(C=C(C=C1)OC)OC>>ClC1=CN=C(S1)NS(=O)(=O)C1=CC(=C(C(=O)OC)C=C1)F | 5 |
C(C1=CC=CC=C1)N(CC(COC1=CC=C(C=C1)C1=NN=C(N1C)C(F)(F)F)O)CCOC1=CC(=C(C=C1)O)C(N)=O>CO[H].[HH].[Pd]>C(N)(=O)C=1C=C(OCCNCC(COC2=CC=C(C=C2)C2=NN=C(N2C)C(F)(F)F)O)C=CC1O | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:8]#[C:9][C:10]2[CH:11]=[N:12][C:13]([NH:16][CH2:17][CH2:18][N:19]3[CH2:24][CH2:23][O:22][CH2:21][CH2:20]3)=[N:14][CH:15]=2)[CH:5]=[N:6][CH:7]=1.[Cl:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1[CH2:32][N:33]=[C:34]=[O:35]>O1CCOCC1>[Cl:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1[CH2:... | 2 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([Cl:9])[CH:3]=1.Cl[CH2:11][C:12]1[CH:16]=[C:15]([CH3:17])[O:14][N:13]=1.O>CN(C=O)C.O1CCOCCOCCOCCOCCOCC1>[Cl:9][C:4]1[CH:3]=[C:2]([CH:7]=[CH:6][C:5]=1[O:8][CH2:11][C:12]1[CH:16]=[C:15]([CH3:17])[O:14][N:13]=1)[NH2:1] | 2 |
C(C)OC(OCC)OCC.C(C)(C)(C)OC(=O)N1[C@@H](C[C@H](CC1)NC1=C(C(=NC2=C(C(=C(C=C12)Cl)Br)F)O[C@@H](C)[C@H]1N(CCC1)C)N)CC#N>C1(=CC=CC=C1)C>C(C)(C)(C)OC(=O)N1[C@@H](C[C@H](CC1)N1C=NC=2C(=NC=3C(=C(C(=CC3C21)Cl)Br)F)O[C@@H](C)[C@H]2N(CCC2)C)CC#N | 3 |
C(=O)=O.OC1(CCNCC1)C1=CC=CC=C1.O1C(COC2=C1C=CC=C2)CC(=O)O>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1>O1C(COC2=C1C=CC=C2)CC(=O)N2CCC(CC2)(C2=CC=CC=C2)O | 3 |
P(OC(C)C)(OC(C)C)OC(C)C.C(C)(=O)OC(CC(=CC(C(=O)OCC)NC=O)CBr)C>>C(C)(=O)OC(CC(=CC(C(=O)OCC)NC=O)CP(=O)(OC(C)C)OC(C)C)C | 3 |
C(N(CC)CC)C.ClC(OCC)=O.[OH:14][CH:15]([C:21]1[CH:26]=[CH:25][C:24]([N:27]2[C:31](=[O:32])[CH2:30][CH2:29][C@@H:28]2[CH2:33][CH2:34][CH2:35][C:36]2[S:40][C:39]([C:41]([OH:43])=[O:42])=[CH:38][CH:37]=2)=[CH:23][CH:22]=1)[CH2:16][CH2:17][CH2:18][CH2:19][CH3:20].O[CH2:45][CH2:46][N:47]1[CH2:52][CH2:51][O:50][CH2:49][CH2:48... | 1 |
BrCC=1C=C(C(=O)OC)C=CC1F>CC#N.C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.C[Si](C)(C)C#N>COC(C1=CC(=C(C=C1)F)CC#N)=O | 3 |
[Cl:1][C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1C(=O)[NH:5][NH:6][C:7]2=O.P(Cl)(Cl)(Cl)(Cl)[Cl:15].Cl[CH2:21][Cl:22]>>[Cl:15][C:7]1[C:8]2[C:3](=[C:2]([Cl:1])[CH:11]=[CH:10][CH:9]=2)[C:21]([Cl:22])=[N:5][N:6]=1 | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.C(C)(C)(C)OC(=O)N1CCN(CC1)C1=C(C(=CC=C1F)NCC1=CC=CC=C1)CN>ClCCl.CCN(CC)CC>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=C2CNC(N(C2=CC=C1F)CC1=CC=CC=C1)=O | 3 |
[CH2:1]([O:3][C:4]([NH:6][C:7]1[CH:14]=[C:13]([F:15])[CH:12]=[CH:11][C:8]=1[C:9]#[N:10])=[O:5])[CH3:2].Br[CH2:17][C:18]([C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O:19]>>[NH2:10][C:9]1[C:8]2[C:7](=[CH:14][C:13]([F:15])=[CH:12][CH:11]=2)[N:6]([C:4]([O:3][CH2:1][CH3:2])=[O:5])[C:17]=1[C:18](=[O:19])[C:20]1[CH:25]=[... | 1 |
[N+](=O)([O-])C=1C=CC2=C(N=C(O2)N2CCN3CCC2CC3)C1>>NC=1C=CC2=C(N=C(O2)N2CCN3CCC2CC3)C1 | 5 |
N#CBr.FC1(CCC(CC1)NC(C(C=1C=NC=CC1)(C)N(C(=O)[C@@H]1NC[C@](C1)(C)O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)=O)F>N(C)(C)C=O.C(O)([O-])=O.[Na+]>C(#N)N1[C@H](C[C@@](C1)(C)O)C(=O)N(C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(C(=O)NC1CCC(CC1)(F)F)(C=1C=NC=CC1)C | 3 |
NC1=CC2=C(CCN(CC2)C(=O)OC(C)(C)C)C=C1>CC#N.ClN1C(CCC1=O)=O>C(C)(C)(C)OC(=O)N1CC(C2=C(CC1)C=C(C=C2)N)Cl | 3 |
[NH2:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([Br:9])=[CH:4][C:3]=1[OH:10].C1N=CN([C:16](N2C=NC=C2)=[O:17])C=1>C1COCC1.CCOC(C)=O>[Br:9][C:5]1[CH:6]=[C:7]([Cl:8])[C:2]2[NH:1][C:16](=[O:17])[O:10][C:3]=2[CH:4]=1 | 2 |
N1C(CCC1=O)C(=O)O.COC1=C(C=C(C=C1)OC1=CC=C(C=C1)C(F)(F)F)NC(=O)C1NC(CC1)=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>COC1=C(C=C(C=C1)OC1=CC=C(C=C1)C(F)(F)F)NC(=O)C1N(C(CC1)=O)C(=O)C1NC(CC1)=O | 3 |
Cl.FC=1C=C(C=C(C1)F)C1=C(C2=CC=C(C=C2C=C1)OC)OC1=CC=C(OCCN2CCCCC2)C=C1>ClCCl.B(Br)(Br)Br>FC=1C=C(C=C(C1)F)C=1C(=C2C=CC(=CC2=CC1)O)OC1=CC=C(C=C1)OCCN1CCCCC1 | 3 |
ClC1=C(C(CCl)=O)C=CC(=C1)Cl.ClC1=C(N=NC=C1Cl)O>N(C)(C)C=O.O.C1CCC2=NCCCN2CC1>ClC=1C(N(N=CC1Cl)CC(=O)C1=C(C=C(C=C1)Cl)Cl)=O | 3 |
[NH2:1][C:2]1[CH:3]=[N:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2.N1C=CC=CC=1.[C:18]1([S:24](Cl)(=[O:26])=[O:25])[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>C(#N)C.C(OCC)(=O)C>[N:4]1[C:5]2[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=2)[CH:11]=[C:2]([NH:1][S:24]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)(=[O:26])=[O:25... | 1 |
C1(=CC=CC=C1)OC(NC1=NOC(=C1)C(C)(C)C)=O.C1(CC1)N1C[C@@H](CCC1)CN1CCNCC1>>N.C(C)(C)(C)C1=CC(=NO1)NC(=O)N1CCN(CC1)C[C@H]1CN(CCC1)C1CC1 | 5 |
[C:1]([OH:9])(=O)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH3:7].C(N(C(C)C)CC)(C)C.[Si:19]([O:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][NH:42][CH:43]([CH3:45])[CH3:44])([C:32]([CH3:35])([CH3:34])[CH3:33])([C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.C(N=C=NCCCN(C)C)C>CN(C=O... | 1 |
[N+:1]([C:4]1[CH:5]=[C:6]([NH:10][C:11](=[O:17])[O:12][C:13]([CH3:16])([CH3:15])[CH3:14])[CH:7]=[CH:8][CH:9]=1)([O-:3])=[O:2].N#N.[H-].[Na+].[CH3:22]I>CN(C=O)C.O.CCCCCC.C(OCC)(=O)C>[CH3:22][N:10]([C:6]1[CH:7]=[CH:8][CH:9]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=1)[C:11](=[O:17])[O:12][C:13]([CH3:14])([CH3:16])[CH3:15] | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9](=O)[CH2:10][C:11](=O)[C:12]([F:15])([F:14])[F:13])[CH:5]=[CH:6][C:7]=1[F:8].[NH2:18][C:19]1[C:23]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=2)=[CH:22][NH:21][N:20]=1>>[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[CH:10]=[C:11]([C:12]([F:15])([F:14])[F:13])[N:20]3[N:21]=[CH:22][C:23]([C:24]4[CH:29]=[C... | 1 |
C(#N)C=1C=C(C=CC1O[C@@H]1[C@@H](CN(CC1)C(CO)=O)F)C1=CC(=NC=C1)NC(=O)[C@H]1[C@@H](C1)C(=O)OC>C1CCCO1.[OH-].[Li+]>C(#N)C=1C=C(C=CC1O[C@@H]1[C@@H](CN(CC1)C(CO)=O)F)C1=CC(=NC=C1)NC(=O)[C@H]1[C@@H](C1)C(=O)O | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]2[C:8](=[C:9]([NH:11][CH2:12][CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)[CH:10]=1)[NH:7][C:6]([C:19]1[S:20][CH2:21][C@@H:22]([CH2:24][CH2:25]O)[N:23]=1)=[CH:5]2.[NH:27]1[CH2:32][CH2:31][O:30][CH2:29][CH2:28]1>>[CH3:1][C:2]1[CH:3]=[C:4]2[C:8](=[C:9]([NH:11][CH2:12][CH:13]3[CH2:14][CH2:15][O... | 1 |
Cl.ClC1=CC=C(C=C1)NN.COP(=O)(OC)\C(\C(=O)OC)=C\OC.COP(=O)(OC)\C(\C(=O)OC)=C/OC.COC(C(=COC)P(=O)(OC)OC)=O>>ClC1=CC=C(C=C1)N1N=CC(=C1O)P(OC)(OC)=O | 5 |
ClC1=C(C(=C2C(=N1)N(C=C2)[C@@H]2O[C@@H]([C@@H]1[C@H]2OC(O1)(C)C)CSCP(OCC)(OCC)=O)N[C@@H](C)C1=CC=C(C=C1)F)C#N>CC#N.O.C(C)(=O)OCC.S(=O)(=O)(O[O-])[O-].[K+].[K+]>ClC1=C(C(=C2C(=N1)N(C=C2)[C@@H]2O[C@@H]([C@@H]1[C@H]2OC(O1)(C)C)CS(=O)(=O)CP(OCC)(OCC)=O)N[C@@H](C)C1=CC=C(C=C1)F)C#N | 3 |
BrC1=CC=C(S1)[C@H]1[C@@H](C1)C(=O)OCC>O.CO[H].O[Li].O>BrC1=CC=C(S1)[C@H]1[C@@H](C1)C(=O)O | 3 |
C(OC)(OC)OC.[N+](=O)([O-])C1=C(C=[N+](C=C1)[O-])NC1CCN(CC1)C(=O)OC(C)(C)C>>N1=CN(C=2C=NC=CC21)C2CCN(CC2)C(=O)OC(C)(C)C | 5 |
BrC=1C=C(C=CC1)O.ClC(C(=O)[O-])(F)F.[Na+]>>FC(OC=1C=C(C=CC1)Br)F | 5 |
ClCC1C=CC([C@H](C2C=CC(Cl)=CC=2)[N:10]2[CH2:13][C:12](=[C:14]([C:19]3[CH:24]=[C:23]([F:25])[CH:22]=[C:21]([F:26])[CH:20]=3)[S:15]([CH3:18])(=[O:17])=[O:16])[CH2:11]2)=CC=1.C1(NCCC)CC1>ClCCl>[F:26][C:21]1[CH:20]=[C:19]([C:14](=[C:12]2[CH2:13][NH:10][CH2:11]2)[S:15]([CH3:18])(=[O:17])=[O:16])[CH:24]=[C:23]([F:25])[CH:22]... | 2 |
[C-]#N.[Zn+2].[C-]#N.ClC1=NC=NC(=C1)N1CCC(CC1)C(F)(F)F>C(Cl)(Cl)(Cl)[H].[Zn].CN(C(C)=O)C.[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(=CC=CC=C1)P([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2]>FC(C1CCN(CC1)C1=CC(=NC=N1)C#N)(F)F | 3 |
[CH3:1][N:2]1[C:6]([NH:7][CH2:8][CH2:9][CH2:10][CH2:11][O:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([CH2:19][N:20]3[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]3)[CH:14]=2)=[N:5][C:4]([CH2:26]O)=[N:3]1.S(Cl)([Cl:30])=O>>[Cl:30][CH2:26][C:4]1[N:5]=[C:6]([NH:7][CH2:8][CH2:9][CH2:10][CH2:11][O:12][C:13]2[CH:18]=[CH:17][CH:16]=[C... | 1 |
C(C)(C)(C)OC(=O)NC[C@H]1CC[C@H](CC1)C(=O)OCCCC>>C(C)(C)(C)OC(=O)NC[C@H]1CC[C@H](CC1)C(=O)O | 5 |
C[C@@H]1N(CCC1)CC1=CC=2C=NC(=CC2N1COCC[Si](C)(C)C)N.FC1=C(C(=O)O)C=CC(=C1)C1=NC=C(C=N1)C>c1ccncc1.CCN=C=NCCCN(C)C>FC1=C(C(=O)NC2=CC3=C(C=N2)C=C(N3COCC[Si](C)(C)C)CN3[C@H](CCC3)C)C=CC(=C1)C1=NC=C(C=N1)C | 3 |
COC1=NC=NC=C1B(O)O.FC1=C(C=CC=C1)N1N=NC(=C1)CN1C=C(C2=C1N=CN=C2N)I>CC#N.O.C(C)OCC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[F-].[Cs+]>FC1=C(C=CC=C1)N1N=NC(=C1)CN1C=C(C2=C1N=CN=C2N)C=2C(=NC=NC2)OC | 3 |
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