smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Br[C:2]1[CH:7]=[CH:6][C:5](/[CH:8]=[CH:9]/[C:10]2[CH:15]=[CH:14][C:13](Br)=[CH:12][CH:11]=2)=[CH:4][CH:3]=1.[CH3:17][C:18]([CH3:21])([O-])[CH3:19].[Na+].[CH2:23]([C:27]1[CH:33]=[CH:32][C:30]([NH2:31])=[CH:29][CH:28]=1)[CH2:24][CH2:25][CH3:26]>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C... | 1 |
C=C.FC1=C(C=CC=C1F)CC(=O)Cl>[Pd].C(C)(C)O>FC1=CC=C2CCC(CC2=C1F)=O | 3 |
Cl[C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[C:4]([O:11][CH3:12])[CH:3]=1.C(Cl)(=O)C([Cl:16])=O.[F:19][C:20]([F:29])([F:28])[C:21]1[CH:22]=[C:23]([NH2:27])[CH:24]=[CH:25][CH:26]=1.CO>ClCCl.CN(C=O)C.C1COCC1>[Cl:16][C:10]1[CH:2]=[CH:3][C:4]([O:11][CH3:12])=[C:5]([CH:9]=1)[C:6]([NH:27][C:23]1[CH:24]=[CH:25][CH:26]=[C:21]... | 2 |
COC=1C=C(C=O)C=CC1N1C=NC(=C1)C.C(C)OC(C(CCCCl)P(=O)(OCC)OCC)=O>C1CCCO1.CCO[H].O[Li].O>C(C)OC(/C(/CCCCl)=C/C1=CC(=C(C=C1)N1C=NC(=C1)C)OC)=O | 3 |
Cl.CNOC.C(=O)(OC(C)(C)C)N[C@@H](C(C)C)C(=O)O>ClCCl.CCN(CC)CC.P(OCC)(OCC)(=O)C#N>CON(C([C@@H](C(C)C)NC(OC(C)(C)C)=O)=O)C | 3 |
CC1=CC=C(C=C1)S(=O)(=O)OC1CCOCC1.BrC=1N=NNC1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=NN(C1)C1CCOCC1 | 3 |
CC1=C(OCCO)C=CC=C1C.BrC1=C2CCCN(C2=CC=C1)C(=O)Cl>>BrC1=C2CCCN(C2=CC=C1)C(=O)OCCOC1=C(C(=CC=C1)C)C | 5 |
C[O:2][C:3]1[CH:16]=[C:15]2[C:6]([C:7]3([CH3:19])[C:12]([CH3:17])([CH2:13][CH2:14]2)[CH2:11][C:10](=[O:18])[CH2:9][CH2:8]3)=[CH:5][CH:4]=1.B(Br)(Br)Br>C(Cl)Cl>[OH:2][C:3]1[CH:16]=[C:15]2[C:6]([C@@:7]3([CH3:19])[C@:12]([CH3:17])([CH2:13][CH2:14]2)[CH2:11][C:10](=[O:18])[CH2:9][CH2:8]3)=[CH:5][CH:4]=1 | 2 |
BrCC(=O)OC.BrC=1C=CC2=C(C(=NNC2=O)C(C)C)N1>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=CC2=C(C(=NN(C2=O)CC(=O)OC)C(C)C)N1 | 3 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][NH:17][C:18](=[O:29])[C@@H:19]([NH:23][S:24]([CH2:27][CH3:28])(=[O:26])=[O:25])[CH:20]([CH3:22])[CH3:21])=[CH:11][C:10]=1[O:30][CH3:31])C1C=CC=CC=1.[H][H]>O1CCCC1.[Pd]>[OH:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][NH:17][C:18](=[O:29])[C@@H:19]([NH:23][S:24]([CH2... | 1 |
[O:1]1[CH2:5][CH2:4][C@@H:3]([OH:6])[CH2:2]1.[C:7]1([CH3:17])[CH:12]=[CH:11][C:10]([S:13](Cl)(=[O:15])=[O:14])=[CH:9][CH:8]=1>ClCCl.N1C=CC=CC=1>[O:1]1[CH2:5][CH2:4][C@@H:3]([O:6][S:13]([C:10]2[CH:11]=[CH:12][C:7]([CH3:17])=[CH:8][CH:9]=2)(=[O:15])=[O:14])[CH2:2]1 | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:12]([CH:13]=[CH2:14])=[C:11]2[CH2:15][N:16]([CH:19]([CH3:21])[CH3:20])[C:17](=[O:18])[C:10]2=[N:9]1.[Cl:22][C:23]1[CH:28]=[CH:27][C:26](I)=[CH:25][CH:24]=1>C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:12]([CH:13]=[CH:14][C:2... | 1 |
[N+](=O)([O-])C=1C=C(C(=O)OC)C=CC1C1=NC(=NO1)C1=CC=C(C=C1)C(F)(F)F>>[N+](=O)([O-])C=1C=C(C(=O)O)C=CC1C1=NC(=NO1)C1=CC=C(C=C1)C(F)(F)F | 5 |
OC1=CC(=CC=C1)O.[N+](=O)([O-])C=1C=C(C(C#N)=CC1)C#N.ClC[Si](O[Si](C)(C)C)(C)CCl>C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(C=1C(C#N)=CC=CC1)#N | 3 |
FC1C=CC=C(CCC)C=1.[F:11][C:12]1[CH:17]=[C:16]([CH2:18][CH2:19][CH3:20])[CH:15]=[CH:14][C:13]=1[I:21].C([Li])(CC)C.C([Li])CCC.II>O1CCCC1>[F:11][C:12]1[CH:17]=[C:16]([CH2:18][CH2:19][CH3:20])[CH:15]=[CH:14][C:13]=1[I:21] | 2 |
ClCC(=O)C1CCCC1.C(C)OC(CN1N=C(C2=C(NC1=O)C=CC=C2)C2CCCCC2)=O>>C1(CCCCC1)C=1C2=C(N(C(N(N1)CC(=O)O)=O)CC(=O)C1CCCC1)C=CC=C2 | 5 |
[OH:1][NH2:2].C([O:5][C:6](=O)[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([C:20]1[CH:25]=[C:24]([C:26]2[CH:31]=[CH:30][C:29](F)=[CH:28][CH:27]=2)[CH:23]=[CH:22][N:21]=1)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=1)C.C[N:35](C=O)C>CO>[OH:1][NH:2][C:6](=[O:5])[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][N:13]([... | 1 |
[CH:1]1([CH2:4][O:5][C:6]2[CH:11]=[C:10]([CH3:12])[C:9]([N+:13]([O-])=O)=[CH:8][C:7]=2[C:16]2[C:17]3[CH:26]=[CH:25][N:24]([S:27]([C:30]4[CH:36]=[CH:35][C:33]([CH3:34])=[CH:32][CH:31]=4)(=[O:29])=[O:28])[C:18]=3[C:19](=[O:23])[N:20]([CH3:22])[CH:21]=2)[CH2:3][CH2:2]1.CN1C=C(C2C=C([N+]([O-])=O)C=CC=2OC2C=CC=CC=2)C2C=CNC=... | 1 |
O=C1NC(CCC1N1C(N(C2=C1C=CC(=C2)C#CC2CCN(CC2)C(=O)C2CCC(CO2)NC(OC(C)(C)C)=O)C)=O)=O>ClCCl.C(=O)(C(F)(F)F)O>NC1CCC(OC1)C(=O)N1CCC(CC1)C#CC1=CC2=C(N(C(N2C)=O)C2C(NC(CC2)=O)=O)C=C1 | 3 |
[NH2:1][C@H:2]1[CH2:11][C:10]2[C:9]([N:12]3[CH2:17][CH2:16][N:15](C(OC(C)(C)C)=O)[CH2:14][CH2:13]3)=[CH:8][CH:7]=[C:6]([CH3:25])[C:5]=2[CH2:4][CH2:3]1.[Cl:26][C:27]1[CH:36]=[CH:35][CH:34]=[C:33]2[C:28]=1[CH:29]=[CH:30][C:31]([S:37](Cl)(=[O:39])=[O:38])=[CH:32]2.CCN(C(C)C)C(C)C.C(O)(C(F)(F)F)=O>ClCCl>[Cl:26][C:27]1[CH:3... | 2 |
BrC1=CC(=C(OC2[C@H]3CN(C[C@@H]2OC3)C(=O)OC(C)(C)C)C=C1)C#N>O.[OH-].[K+].CC(C)(C)O>C(C)(C)(C)OC(=O)N1C[C@H]2CO[C@@H](C1)C2OC2=C(C=C(C=C2)Br)C(N)=O | 3 |
[CH2:1]([N:3]([C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([O:16][CH2:17][C:18]2[CH:23]=[CH:22][C:21]([C:24]3[CH:29]=[C:28]([O:30][CH3:31])[CH:27]=[CH:26][C:25]=3[F:32])=[C:20]([CH2:33][C:34]([CH3:37])([CH3:36])[CH3:35])[N:19]=2)[CH:11]=1)[CH2:4][C:5]([O:7]CC)=[O:6])[CH3:2].[OH-].[Na+].Cl>C(O)C>[CH3:36][C:34]([CH3:35])([CH3:37... | 1 |
ClC1=NC=CC(=N1)Cl.C[C@@H]1NCCOC1>>ClC1=NC=CC(=N1)N1[C@H](COCC1)C | 5 |
CS(=O)(=O)O[C@H]1[C@@H](CC[C@H](C2=NC=CC=C21)O[Si](C(C)C)(C(C)C)C(C)C)C2=C(C(=CC=C2)F)F>C1CCCO1.C(C)[BH-](CC)CC.[Li+]>FC1=C(C=CC=C1F)[C@H]1CC=2C(=NC=CC2)[C@@H](CC1)O[Si](C(C)C)(C(C)C)C(C)C | 3 |
OC1CN(CCCC1NC([C@@H](N[C@H](C(F)(F)F)C1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)C)CC(C)C)=O)C(=O)OCC1=CC=CC=C1>>OC1CNCCCC1NC([C@@H](N[C@H](C(F)(F)F)C1=CC=C(C=C1)C1=CC=C(C=C1)S(=O)(=O)C)CC(C)C)=O | 5 |
[NH2:1][C:2]1[CH:10]=[CH:9][C:8]([Br:11])=[CH:7][C:3]=1[C:4]([NH2:6])=[O:5].[C:12]([NH:19][C@@H:20]([C:25](O)=[O:26])[CH2:21][CH:22]([CH3:24])[CH3:23])([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.O>ClCCl.CN(C=O)C>[C:15]([O:14][C:12](=[O:13])[NH:19][C@H:20]([CH... | 2 |
N1(CCCC1)C(=O)Cl.OC1=NC(=NC(=C1)C)C(Cl)(Cl)Cl>C([O-])([O-])=O.[K+].[K+].CC(=O)C>CC1=CC(=NC(=N1)C(Cl)(Cl)Cl)C(=O)ON1CCCC1 | 3 |
FC(C(CC#N)=O)F>>FC(C1=CC(=NN1)N)F | 5 |
[CH3:1][C:2]1([CH3:23])[S:6][C@@H:5]2[C@H:7]([NH:10]C(CC3C=CC=CC=3)=O)[C:8](=[O:9])[N:4]2[C@H:3]1[C:20]([OH:22])=[O:21].[K].CN(C)C1C=CC=CC=1.CP(Cl)(CCCCCCCC)=O.P(Cl)(Cl)(Cl)(Cl)Cl.N=O>C(Cl)Cl.C(O)CCC>[CH3:1][C:2]1([CH3:23])[S:6][C@@H:5]2[C@H:7]([NH2:10])[C:8](=[O:9])[N:4]2[C@H:3]1[C:20]([OH:22])=[O:21] | 1 |
[F:1][C:2]1[C:29]([F:30])=[CH:28][CH:27]=[CH:26][C:3]=1[C:4]([N:6]([CH2:22][CH2:23][CH2:24][CH3:25])[CH:7](CC=CCCl)[C:8]1[NH:12][C:11]2[CH:13]=[CH:14][CH:15]=[CH:16][C:10]=2[N:9]=1)=[O:5].[NH:31]1[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1>C1(C)C=CC=CC=1.C1(C)C=CC=CC=1.CN1CCOCC1>[CH2:22]([N:6]([CH2:7][C:8]1[N:9]([CH2:29]... | 1 |
[CH:1]1([C:4]2[N:9]=[N:8][C:7](O)=[CH:6][CH:5]=2)[CH2:3][CH2:2]1.O=P(Cl)(Cl)[Cl:13]>>[Cl:13][C:7]1[N:8]=[N:9][C:4]([CH:1]2[CH2:3][CH2:2]2)=[CH:5][CH:6]=1 | 1 |
[NH2:1][C:2]1[C:7](I)=[C:6]([C:9]([O:11][CH3:12])=[O:10])[N:5]=[C:4]([Cl:13])[N:3]=1.[CH2:14]([Sn](CCCC)(CCCC)C#CC)[CH2:15][CH2:16]C.C(OCC)(=O)C>CN(C)C=O.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>[NH2:1][C:2]1[C:7]([C:14]#[C:15][CH3:16])=[C:6]([C:9]([O:11][CH3:12])=[O:... | 2 |
C1(CCCC1)C1=NC=2N(C(=C1)N[C@@H]1C[C@H](CC1)NC(OC(C)(C)C)=O)N=CC2>Cl.O1CCOCC1>[Cl-].[Cl-].C1(CCCC1)C1=[NH+]C=2N(C(=C1)N[C@@H]1C[C@H](CC1)[NH3+])N=CC2 | 3 |
[C:1]1([N:7]2[C:19]3[CH:18]=[CH:17][C:16](B(O)O)=[CH:15][C:14]=3[C:13]3[C:8]2=[CH:9][CH:10]=[CH:11][CH:12]=3)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[C:24]1[CH:25]=[C:26]2[C:35]3=[C:36]([C:38]([CH3:46])([CH3:45])[C:39]4[CH:40]=[CH:41][CH:42]=[CH:43][C:44]=4[N:34]3[C:33]3[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=3[C:27]2([CH3:4... | 2 |
ClCCCI.C(CCC)C1CCNCC1.CC=1C=CC=C2CCCNC12>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>C(CCC)C1CCN(CC1)CCCN1CCCC2=CC=CC(=C12)C | 3 |
CN(C(C(=NOC(=O)NC)SC)=O)C.CNP(OCC)(OCC)=S>ClS(Cl)=O.c1ccncc1>CN(C(C(=NOC(=O)NCS(=O)NCP(=S)(OCC)OCC)SC)=O)C | 3 |
Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]2[CH:10]=[C:11]3[C:15](=[CH:16][CH:17]=2)[NH:14][C:13]([CH3:18])=[CH:12]3)[CH:5]=[CH:4][N:3]=1.[NH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1>CN(C=O)C.O>[CH3:18][C:13]1[NH:14][C:15]2[C:11]([CH:12]=1)=[CH:10][C:9]([NH:8][C:6]1[CH:5]=[CH:4][N:3]=[C:2]([NH:19][C:20]3[CH:25]=[CH:24][C... | 1 |
[F:1][C:2]1[CH:31]=[CH:30][CH:29]=[CH:28][C:3]=1[CH2:4][C:5]1[C:6]2[CH2:27][NH:26][CH2:25][CH2:24][C:7]=2[N:8]=[C:9]([NH:11][C:12]2[CH:17]=[CH:16][C:15]([N:18]3[CH:22]=[CH:21][N:20]=[C:19]3[CH3:23])=[CH:14][CH:13]=2)[N:10]=1.[CH:32](=O)[CH2:33][OH:34]>>[F:1][C:2]1[CH:31]=[CH:30][CH:29]=[CH:28][C:3]=1[CH2:4][C:5]1[C:6]2... | 1 |
[CH2:1]([O:8][CH2:9][C:10]1([C:22](O)=[O:23])[CH2:14][CH2:13][CH2:12][N:11]1[C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CN1CCOCC1.[NH2:32][CH2:33][C:34]([N:36]1[CH2:40][CH2:39][CH2:38][CH2:37]1)=[O:35]>C1COCC1>[CH2:1]([O:8][CH2:9][C:10]1([C:22](=[O:23])[NH:32][CH2:33... | 2 |
[N+](=O)([O-])C1=CC=C2C(=CN=CC2=C1)Br>O.C1CCCO1.[Fe].CCO[H].[Cl-].[NH4+]>NC1=CC=C2C(=CN=CC2=C1)Br | 3 |
[CH2:1]([O:3][C:4]([N:6]=[C:7]=[S:8])=[O:5])[CH3:2].[Cl:9][C:10]1[N:15]=[C:14](Cl)[C:13]([NH2:17])=[CH:12][N:11]=1>CO>[Cl:9][C:10]1[N:11]=[CH:12][C:13]2[N:17]=[C:7]([NH:6][C:4](=[O:5])[O:3][CH2:1][CH3:2])[S:8][C:14]=2[N:15]=1 | 1 |
C(C)(=O)N1CCN(CC1)C1=CC=C(C=C1)OCCCC(F)(F)F>>FC(CCCOC1=CC=C(C=C1)N1CCNCC1)(F)F | 5 |
[C:1]([C:3]([O:6][N:7]([C:15]([CH3:18])([CH3:17])[CH3:16])[C:8]([CH3:14])([CH3:13])[C:9]([NH:11][CH3:12])=[O:10])([CH3:5])[CH3:4])#[N:2].N(C(C)(C)C#N)=N[C:21](C)([CH3:24])[C:22]#N>>[C:1]([C:3]([O:6][N:7]([C:15]([CH3:18])([CH3:17])[CH3:16])[C:8]([CH3:14])([CH3:13])[C:9]([NH:11][CH2:12][CH2:22][CH2:21][CH3:24])=[O:10])([... | 1 |
Br[C:2]1[CH:50]=[CH:49][C:5]([CH2:6][C@@H:7]([C:26]([NH:28][C:29]2[CH:34]=[CH:33][C:32]([C:35]3[NH:39][N:38]=[C:37]([C:40]([F:48])([F:47])[C:41]([F:46])([F:45])[C:42]([OH:44])=[O:43])[N:36]=3)=[CH:31][CH:30]=2)=[O:27])[NH:8][C:9]([C@H:11]2[CH2:16][CH2:15][C@H:14]([CH2:17][NH:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[C... | 2 |
[F:1][C:2]1[CH:10]=[C:9]([NH2:11])[C:8]([F:12])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].CO[C:15]1(OC)[CH2:19][CH2:18][CH2:17]O1.O>C(O)(=O)C>[F:1][C:2]1[CH:10]=[C:9]([N:11]2[CH:15]=[CH:19][CH:18]=[CH:17]2)[C:8]([F:12])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5] | 1 |
FC1C=C(C2CCC3C(=CC=C(O)C=3)O2)C=CC=1.[F:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=1[CH:26]1[CH2:35][CH:34](O)[C:33]2[C:28](=[CH:29][CH:30]=[C:31]([OH:37])[CH:32]=2)[O:27]1>>[F:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=1[CH:26]1[CH2:35][CH2:34][C:33]2[C:28](=[CH:29][CH:30]=[C:31]([OH:37])[CH:32]=2)[O:27]1 | 1 |
C1C(CC2=CC=CC=C12)N1N=CC(=C1)[N+](=O)[O-].C1(CCC2=CC=CC=C12)N1N=CC(=C1)[N+](=O)[O-]>CO[H].[HH].[Pd]>C1C(CC2=CC=CC=C12)N1N=CC(=C1)N | 3 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.BrC1=C(C=CC(=C1)Cl)N1C2=C(OCC1)C=C(C=C2)S(=O)(=O)N(C=2SC=CN2)CC2=CC=C(C=C2)OC>>ClC=1C=CC(=C(C1)C1=CCN(CC1)C(=O)OC(C)(C)C)N1C2=C(OCC1)C=C(C=C2)S(N(C=2SC=CN2)CC2=CC=C(C=C2)OC)(=O)=O | 5 |
CN1CC=2N(C3=C(C1=O)C=CC=C3)C=NC2C#N>O.CCO[H].C([O-])([O-])=O.[K+].[K+].Cl.NO>CN1CC=2N(C3=C(C1=O)C=CC=C3)C=NC2C(N)=NO | 3 |
[CH2:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH2:3][CH:2]1[NH:10][C:11]1[N:12]=[CH:13][C:14]2[CH2:20][N:19]([C:21]([C:23]3[CH:24]=[N:25][CH:26]=[C:27]([C:29]#[C:30][Si](C)(C)C)[CH:28]=3)=[O:22])[CH2:18][CH2:17][C:15]=2[N:16]=1.C(=O)([O-])[O-].[K+].[K+]>CO.ClCCl>[C:29]([C:27]1[CH:28]=[C:23]([C:21]([N:19]2[CH2:18][C... | 2 |
ClC1=C(C=C(C=C1)C1C(=C(NC(C1)=O)C)C(=O)NC=1C=C2C(=NNC2=CC1)CC)OC>>ClC1=C(C=C(C=C1)C1C(=C(NC(C1)=O)C)C(=O)NC=1C=C2C(=NNC2=CC1)CC)O | 5 |
C1C=C(Cl)C=C(C(OO)=O)C=1.[CH2:12]([O:19][C:20]1[CH:21]=[CH:22][C:23]2[C:24]3[N:32]([CH2:33][CH:34]4[CH2:38][O:37][C:36]([CH3:40])([CH3:39])[O:35]4)[C:31]([CH2:41][O:42][CH2:43][CH3:44])=[N:30][C:25]=3[CH:26]=[N:27][C:28]=2[CH:29]=1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.[OH-].[NH4+:46].C1(C)C=CC(S(Cl)(=O)=O)=CC... | 1 |
[NH2:1][C:2]1[N:7]=[CH:6][C:5]([C:8]2[CH:9]=[C:10]([NH2:19])[C:11]([NH:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[CH:12][CH:13]=2)=[CH:4][N:3]=1.[CH3:20][O:21][C:22]1[CH:23]=[CH:24][C:25]([N:30]2[CH:34]=[CH:33][CH:32]=[N:31]2)=[C:26]([CH:29]=1)[CH:27]=O.OOS([O-])=O.[K+].S([O-])([O-])(=O)=S.[Na+].[Na+]>CN(C=O)C.O>[C:15]([N... | 1 |
COC(C1=C(C=C(C=C1)C=O)C)=O>CO[H].CC1=CC=C(C=C1)S(=O)(=O)NN>CC1=C(C(=O)OC)C=CC(=C1)C=NNS(=O)(=O)C1=CC=C(C)C=C1 | 3 |
OC(C)C1(COCOC1)C(=O)OCC>>S(=O)(=O)(C1=CC=C(C)C=C1)OC(C)C1(COCOC1)C(=O)OCC | 5 |
C(C1=CC=CC=C1)[C@@H]1[C@H]([C@@H](OC([C@H](COC1)NC(=O)OC(C)(C)C)=O)C)OCCC(=O)O>>C(C1=CC=CC=C1)[C@H]1COC[C@@H](C(O[C@H]([C@@H]1OCCCO)C)=O)NC(OC(C)(C)C)=O | 5 |
C(#N)C1=C(C=CC=C1)B(O)O.ClC1=NN=CC2=CC(=CC=C12)C=1C=C(C(=O)NC2CC2)C=CC1C>>NC(=O)C1=C(C=CC=C1)C1=NN=CC2=CC(=CC=C12)C=1C=C(C(=O)NC2CC2)C=CC1C | 5 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4]([CH2:11][CH:12]([NH2:15])[CH2:13][NH2:14])=[CH:3][CH:2]=1.Cl.[CH2:17](OC=N)C.N>ClCCl>[NH:14]1[CH2:13][CH:12]([CH2:11][C:4]2[C:5]3[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=3)[N:1]=[CH:2][CH:3]=2)[N:15]=[CH:17]1 | 1 |
[F:1][C:2]([F:24])([F:23])[C:3]1[CH:8]=[CH:7][C:6]([N:9]2[CH2:22][CH2:21][C:12]3[NH:13][C:14]4[CH:15]=[CH:16][C:17]([CH3:20])=[CH:18][C:19]=4[C:11]=3[CH2:10]2)=[CH:5][CH:4]=1.[CH3:25][C:26]1[CH:31]=[CH:30][C:29]([CH:32]=[CH2:33])=[CH:28][N:27]=1.[OH-].[K+]>CN1C(=O)CCC1>[F:24][C:2]([F:1])([F:23])[C:3]1[CH:4]=[CH:5][C:6]... | 1 |
CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.[C:23]([O:27][C:28]([N:30]1[CH2:34][C@H:33]2[N:35]([C:39](=[O:46])[C:40]3[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=3)[CH2:36][C@H:37]([OH:38])[C@H:32]2[N:31]1[C:47](=[O:70])[C@@H:48]([NH:53][C:54](=[O:69])[C:55]1[CH:60]=[CH:59][C:58]([NH:61][C:62]([O:64][C:65]([CH3:68])([CH3:67... | 2 |
[OH-:1].[Na+:2].[F:3][C:4]([F:13])([S:9](F)(=[O:11])=[O:10])[C:5]([O:7]C)=[O:6]>O>[F:3][C:4]([F:13])([S:9]([OH:1])(=[O:11])=[O:10])[C:5]([O-:7])=[O:6].[Na+:2] | 2 |
C(C1=CC=CC=C1)Br.BrC=1C=C(C(=C(C1)O)C)[N+](=O)[O-]>N(C)(C)C=O.[H-].[Na+]>C(C1=CC=CC=C1)OC1=C(C(=CC(=C1)Br)[N+](=O)[O-])C | 3 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[C:9](#[N:12])[CH:10]=[CH2:11].CC(N=NC(C#N)(C)C)(C#N)C.P([O-])([O-])([O-])=O.[Ca+2].[Ca+2].[Ca+2].P([O-])([O-])([O-])=O>O>[CH2:11]=[CH:10][C:9]#[N:12].[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1 | 1 |
NC1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)NC1=CC=C(C=C1)OC(F)(F)F)C(F)(F)F>CCO[H].Cl.[OH-].[K+].O.O.[Sn](Cl)Cl>NC1=CC(=C(C=C1N)S(=O)(=O)NC1=CC=C(C=C1)OC(F)(F)F)C(F)(F)F | 3 |
[CH2:1]1[C:7]2[C:8]3[CH:14]=[CH:13][C:12]([N:15]4[CH:20]=[CH:19][C:18]([C:21]5[CH:26]=[CH:25][C:24]([C:27]([F:30])([F:29])[F:28])=[CH:23][CH:22]=5)=[CH:17][C:16]4=[O:31])=[CH:11][C:9]=3[O:10][C:6]=2[CH2:5][CH2:4][CH2:3][NH:2]1.[ClH:32].CCOCC>CO>[ClH:32].[CH2:1]1[C:7]2[C:8]3[CH:14]=[CH:13][C:12]([N:15]4[CH:20]=[CH:19][C... | 2 |
C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14]([C:16]2[N:20]=[CH:19][N:18]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)[N:17]=2)=[O:15])[C:10]([CH3:28])([CH3:27])[CH2:9]1)=O)(C)(C)C.[C:29]([OH:35])([C:31]([F:34])([F:33])[F:32])=[O:30]>C(Cl)Cl>[F:32][C:31]([F:34])([F:33])[C:29]([OH:35])=[O:30].[CH3:27][C:10]1([CH3:28])[CH2... | 1 |
C1(CCCC1)NNC(C1=C(N=CC=C1I)OC)=O>[Cu]I.C([O-])([O-])=O.[K+].[K+].CS(=O)C.N1[C@H](C(=O)O)CCC1>C1(CCCC1)N1NC(C=2C(=NC=CC21)OC)=O | 3 |
[CH2:1]([O:3][CH:4]([C:10]([O-:12])=O)[C:5]([O:7][CH2:8][CH3:9])=[O:6])[CH3:2].[Cl:13][C:14]1[CH:15]=[C:16]([CH:18]=[C:19]([Cl:21])[CH:20]=1)[NH2:17].C1(N=C=NC2CCCCC2)CCCCC1>>[Cl:13][C:14]1[CH:15]=[C:16]([NH:17][C:10](=[O:12])[CH:4]([O:3][CH2:1][CH3:2])[C:5]([O:7][CH2:8][CH3:9])=[O:6])[CH:18]=[C:19]([Cl:21])[CH:20]=1 | 1 |
ClC1=CC=C(CBr)C=C1.C(CCC)N(C(=O)C1=NN(C(=C1)C)C1=C(C=C(C=C1)N1CC(NCC1)=O)C(=O)N1CC2=CC=CC=C2C[C@H]1CO[Si](C)(C)C(C)(C)C)CCCC>>C(CCC)N(C(=O)C1=NN(C(=C1)C)C1=C(C=C(C=C1)N1CC(N(CC1)CC1=CC=C(C=C1)Cl)=O)C(=O)N1CC2=CC=CC=C2C[C@H]1CO[Si](C)(C)C(C)(C)C)CCCC | 5 |
[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[S:10][C:11]1[S:15][C:14]([C:16]([OH:18])=O)=[CH:13][C:12]=1[N+:19]([O-:21])=[O:20].[CH:22]([N:25]1[CH2:30][CH2:29][CH:28]([NH2:31])[CH2:27][CH2:26]1)([CH3:24])[CH3:23]>>[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[S:10][C:11]1[S:15][C:14]([C:16]([NH... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([C:9]2[CH:10]=[CH:11][C:12]([NH2:15])=[N:13][CH:14]=2)[CH:5]=[C:6]([F:8])[CH:7]=1.[O:16]=[C:17]1[N:21]2[CH2:22][CH2:23][CH:24]([CH2:26][C:27](O)=[O:28])[CH2:25][CH:20]2[CH2:19][O:18]1>>[F:8][C:6]1[CH:5]=[C:4]([C:9]2[CH:10]=[CH:11][C:12]([NH:15][C:27](=[O:28])[CH2:26][C@H:24]3[CH2:23][CH2:22][N:2... | 2 |
COC(=O)C=1SC(=CC1Br)CO>CC#N.C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl.I(=O)(=O)(=O)O>COC(=O)C=1SC(=CC1Br)C(=O)O | 3 |
N[C@@H]1CN(CC1)CCNC(OC(C)(C)C)=O.COC1=CC=C(CN(S(=O)(=O)C2=C(C=CC(=C2C2=NN=NN2CC2=CC=C(C=C2)OC)I)S(=O)O)CC2=CC=C(C=C2)OC)C=C1>C1CCCO1.CCN(CC)CC.ClN1C(CCC1=O)=O>COC1=CC=C(CN(S(=O)(=O)C2=C(C=CC(=C2C=2N=NN(N2)CC2=CC=C(C=C2)OC)I)S(=O)(=O)N[C@@H]2CN(CC2)CCNC(OC(C)(C)C)=O)CC2=CC=C(C=C2)OC)C=C1 | 3 |
[CH3:1][O:2][C:3](=[O:29])[C:4]([NH:18]C(OCC1C=CC=CC=1)=O)=[CH:5][C:6]1[CH:7]=[C:8]2[C:12](=[C:13]([CH2:15][CH3:16])[CH:14]=1)[NH:11][N:10]=[C:9]2[CH3:17]>CO.[Pd]>[CH3:1][O:2][C:3](=[O:29])[CH:4]([NH2:18])[CH2:5][C:6]1[CH:7]=[C:8]2[C:12](=[C:13]([CH2:15][CH3:16])[CH:14]=1)[NH:11][N:10]=[C:9]2[CH3:17] | 1 |
[Br:1][C:2]1[CH:3]=[C:4]2[N:10]([CH2:11][CH:12]3[CH2:17][CH2:16][C:15]([F:19])([F:18])[CH2:14][CH2:13]3)[CH:9]=[CH:8][C:5]2=[N:6][CH:7]=1.[I:20]N1C(=O)CCC1=O>CN(C)C=O>[Br:1][C:2]1[CH:3]=[C:4]2[N:10]([CH2:11][CH:12]3[CH2:13][CH2:14][C:15]([F:18])([F:19])[CH2:16][CH2:17]3)[CH:9]=[C:8]([I:20])[C:5]2=[N:6][CH:7]=1 | 2 |
[Li+].CC([N-]C(C)C)C.[CH3:9][CH:10]1[CH2:18][C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[C:11]1=[O:19].[CH3:20][S:21][C:22]1[CH:29]=[CH:28][C:25]([CH2:26]Cl)=[CH:24][CH:23]=1>C1COCC1>[CH3:9][CH:10]1[CH:18]([CH2:26][C:25]2[CH:28]=[CH:29][C:22]([S:21][CH3:20])=[CH:23][CH:24]=2)[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:... | 1 |
C1(CC(C(CC1)C(C)C)O)C>O.NN>BrC=1C=NN2C1C1=C(CCC2)SC(=C1)C(=O)N[C@H](CN1C(C2=CC=CC=C2C1=O)=O)CC1=C(C(=C(C=C1)F)F)F | 3 |
[NH2:1][C:2]1[C:7]([NH2:8])=[C:6]([NH:9][C@@H:10]2[C@@H:15]3[CH2:16][C@@H:12]([CH:13]=[CH:14]3)[C@@H:11]2[C:17]([NH2:19])=[O:18])[C:5]([Cl:20])=[CH:4][N:3]=1.[OH:21][C@@H:22]([CH3:40])[CH2:23][N:24]1[CH2:29][CH2:28][CH:27]([C:30]2[CH:37]=[CH:36][C:33]([CH:34]=O)=[C:32]([O:38][CH3:39])[CH:31]=2)[CH2:26][CH2:25]1>>[Cl:20... | 1 |
C(C)(C)(C)OCCOC1=NN(C2=NC=CC(=C21)N2CCN(CC2)C(=O)OC(C)(C)C)CC2=CC=C(C=C2)OC>ClCCl.C(=O)(C(F)(F)F)O>Cl.Cl.N1(CCNCC1)C1=C2C(=NC=C1)NN=C2OCCO | 3 |
[OH-].[Na+].[Cl:3][C:4]1[C:9]2[C:10](=[O:15])[O:11][C:12](=O)[NH:13][C:8]=2[CH:7]=[C:6]([C:16]([F:19])([F:18])[F:17])[CH:5]=1.C(OCC)C>CO>[NH2:13][C:8]1[CH:7]=[C:6]([C:16]([F:17])([F:18])[F:19])[CH:5]=[C:4]([Cl:3])[C:9]=1[C:10]([O:11][CH3:12])=[O:15] | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]([F:9])=[C:6]([CH:8]=1)[NH2:7].[CH:10]1(B(O)O)[CH2:12][CH2:11]1.C(=O)([O-])[O-].[Cs+].[Cs+].CCOC(C)=O>O1CCOCC1.O.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=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH:10]1([... | 1 |
ClC1=NC=NC2=C(C=C(C=C12)C1=NC=C(C=C1)F)OC.Cl.O1C(=NN=C1)CN>O1CCOCC1.C(C)(C)N(C(C)C)CC>FC=1C=CC(=NC1)C=1C=C2C(=NC=NC2=C(C1)OC)NCC1=NOC(=N1)C | 3 |
OCCNC(OC(C)(C)C)=O.COC(C1=CC=C(C=C1)O)=O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.C(C)(=O)Cl.N(=NC(=O)OC(C)C)C(=O)OC(C)C>Cl.NCCOC1=CC=C(C(=O)OC)C=C1 | 3 |
C(C1=CC=CC=C1)N1N=NC2=C1NC(=NC2=O)C(C)(C)C>CC#N.C([O-])([O-])=O.[K+].[K+].C(O)([O-])=O.[Na+].P(=O)(Br)(Br)Br>C(C1=CC=CC=C1)N1N=NC2=C1N=C(N=C2Br)C(C)(C)C | 3 |
ClC=1C=CC(=C(C1)NC(=O)N)O.ClCC(=O)C1CCN(CC1)C(=O)OC(C)(C)C>C([O-])([O-])=O.[K+].[K+].CS(=O)C>ClC1=CC(=C(OCC(=O)C2CCN(CC2)C(=O)OC(C)(C)C)C=C1)NC(=O)N | 3 |
CC1=NC(=CC(=N1)Cl)Cl.OC1=CC2=C(NC(O2)=O)C(=C1)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=CC(=NC(=N1)C)OC1=CC2=C(NC(O2)=O)C(=C1)C | 3 |
[Br-].C[Mg+].COC(CC1=C(C=CC=C1)Br)=O>C1CCCO1.[Cl-].[NH4+]>BrC1=C(C=CC=C1)CC(C)(O)C | 3 |
BrCCC=C.ClC1=NC=2NC(NC(C2N1)=O)=O>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(CC=C)N1C(NC(C=2NC(=NC12)Cl)=O)=O | 3 |
ClC=1C=C(C(=NC1)OC)S(=O)(=O)Cl.FC1=C(N)C=CC(=C1C1=CC=2N(C=C1)C(=NC2)C=2N(C=CN2)COCC[Si](C)(C)C)F>ClCCl.c1ccncc1>ClC=1C=C(C(=NC1)OC)S(=O)(=O)NC1=C(C(=C(C=C1)F)C1=CC=2N(C=C1)C(=NC2)C=2N(C=CN2)COCC[Si](C)(C)C)F | 3 |
CNS(=O)(=O)C.ClC1=NC(=C(C(=N1)C1=CC=C(C=C1)F)C(=O)OC)C(C)C>>FC1=CC=C(C=C1)C1=NC(=NC(=C1C(=O)OC)C(C)C)N(S(=O)(=O)C)C | 5 |
C([Cl:11])([O:3][CH2:4][C:5]1C=CC=CC=1)=O.[NH2:12][C:13]([CH3:17])([CH3:16])[CH2:14][OH:15]>ClCCl>[ClH:11].[C:4]([O:15][CH2:14][C:13]([NH2:12])([CH3:17])[CH3:16])(=[O:3])[CH3:5] | 1 |
C(=O)(OC(C)(C)C)NCCC(=O)O.C(C)(C)(C)C=1N=C(SC1)NC(=O)C1=CC=2N(C(C(=C(N2)N2CCNCC2)\C=C\C2=NN=NN2CC2=CC=C(C=C2)OC)=O)C=C1>>C(C)(C)(C)OC(NCCC(=O)N1CCN(CC1)C=1N=C2N(C(C1\C=C\C1=NN=NN1CC1=CC=C(C=C1)OC)=O)C=CC(=C2)C(=O)NC=2SC=C(N2)C(C)(C)C)=O | 5 |
C1CCC2=CC3=C(CCC4=C(S3)C=C(C=C4)C(=O)OC)C=C12>ClCCl.ClC=1C=C(C(=O)OO)C=CC1.[OH-].[Ca+2].[OH-]>C1CCC2=CC3=C(CCC4=C(S3=O)C=C(C=C4)C(=O)OC)C=C12 | 3 |
[NH2:1][C:2]1[C:3](=[O:14])[N:4]([CH2:12][CH3:13])[C:5](=[O:11])[N:6]([CH2:9][CH3:10])[C:7]=1[NH2:8].[CH3:15][O:16][C:17]1[CH:18]=[C:19]([CH:25]=[C:26]2[O:30][CH2:29][O:28][C:27]=12)[CH:20]=[CH:21][C:22](O)=O>>[CH2:12]([N:4]1[C:3](=[O:14])[C:2]2[NH:1][C:22](/[CH:21]=[CH:20]/[C:19]3[CH:25]=[C:26]4[O:30][CH2:29][O:28][C:... | 1 |
C(C)OC(CC1CNCCC1)=O.ClC1=C(C=2N=C(N=C(C2C=N1)O)OC[C@]12CCCN2C[C@@H](C1)F)F>CC#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>ClC1=C(C=2N=C(N=C(C2C=N1)N1CC(CCC1)CC(=O)OCC)OC[C@]12CCCN2C[C@@H](C1)F)F | 3 |
[CH3:1][C:2]1([CH3:21])[CH:11]=[C:10]([CH3:12])[C:9]2[C:4](=[CH:5][CH:6]=[C:7](OS(C(F)(F)F)(=O)=O)[CH:8]=2)[NH:3]1.[C:22]1([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[C:23](B(O)O)=[CH:24][CH:25]=[CH:26][CH:27]=1.[CH2:37]([SH:40])[CH:38]=[CH2:39]>>[CH2:37]([S:40][CH2:12][C:10]1[C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:27]3... | 1 |
Br[C:2]1[C:3]([O:17][CH2:18][C:19]2[N:23]([CH3:24])[N:22]=[CH:21][N:20]=2)=[N:4][N:5]2[C:10]=1[CH:9]=[N:8][N:7]=[C:6]2[C:11]1[CH:15]=[C:14]([CH3:16])[O:13][N:12]=1.C([Sn](CCCC)(CCCC)[C:30]1[O:31][CH:32]=[CH:33][CH:34]=1)CCC.[SnH4]>O1CCOCC1.[Pd]>[O:31]1[CH:32]=[CH:33][CH:34]=[C:30]1[C:2]1[C:3]([O:17][CH2:18][C:19]2[N:23... | 1 |
FC(S(=O)(=O)OC1=CC2CN(CC(C1)C2)C(=O)OCC)(F)F.O(C1=CC=CC=C1)C=1C=C(C=NC1)B(O)O>C([O-])([O-])=O.[Na+].[Na+].[Cl-].[Li+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>O(C1=CC=CC=C1)C=1C=C(C=NC1)C1=CC2CN(CC(C1)C2)C(=O)OCC | 3 |
[CH2:1]([C:5]1[O:6][C:7]2[CH:24]=[CH:23][CH:22]=[CH:21][C:8]=2[C:9]=1[C:10](=[O:20])[C:11]1[CH:16]=[C:15]([I:17])[C:14]([OH:18])=[C:13]([I:19])[CH:12]=1)[CH2:2][CH2:3][CH3:4].C(=O)([O-])[O-].[K+].[K+].C([O:33][C:34](=[O:36])[CH3:35])C>CC(C)=O>[CH2:1]([C:5]1[O:6][C:7]2[CH:24]=[CH:23][CH:22]=[CH:21][C:8]=2[C:9]=1[C:10](=... | 1 |
COC1=C(C=2CC(N=C(C2C2=C1OC(C2)(C)C)C2=CC=CC=C2)(C)C)CC#N>C1CCCO1.N([S](=O)(=O)C1=CC=CC=C1)([S](=O)(=O)C2=CC=CC=C2)F.C(C)(C)(C)[Li]>FC(C#N)C=1C=2CC(N=C(C2C2=C(C1OC)OC(C2)(C)C)C2=CC=CC=C2)(C)C | 3 |
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