smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC1=C(C=C(C(=C1)OC)\C=C(/C)\[N+](=O)[O-])OC>[Fe].C([O-])([O-])=O.[Na+].[Na+].C(C)(=O)O>BrC1=CC(=C(C=C1OC)CC(C)=O)OC | 3 |
CS(O[C:6]1[CH:11]=[CH:10][C:9]([C:12]([CH3:15])([CH3:14])[CH3:13])=[CH:8][C:7]=1[C:16]([CH3:19])([CH3:18])[CH3:17])(=O)=O.C(O)=O.[Cl-].[Li+].CO>[Pd].[C].[Pd].O>[C:12]([C:9]1[CH:10]=[CH:11][CH:6]=[C:7]([C:16]([CH3:19])([CH3:18])[CH3:17])[CH:8]=1)([CH3:15])([CH3:14])[CH3:13] | 1 |
C(C)(C)(C)OC(NC=1C=C2C(=NC1)N(C(=C2)C(=CC2CCOCC2)C2=CC=C(C=C2)S(=O)(=O)C)S(=O)(=O)C2=CC=CC=C2)=O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C)(C)(C)OC(NC=1C=C2C(=NC1)NC(=C2)C(=CC2CCOCC2)C2=CC=C(C=C2)S(=O)(=O)C)=O | 3 |
OC=1C=C2CC3(CC2=CC1)CN(C3)CC(=O)OCC>C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=CC(=C(CBr)C=C1)Cl | 3 |
C(C1=CC=CC=C1)[C@H]1NC(OC1)=O.C(C1=CC=CC=C1)OC1=C(C=C(C=C1F)C1C(C1)C(=O)Cl)F>>C(C1=CC=CC=C1)[C@H]1N(C(OC1)=O)C(=O)C1C(C1)C1=CC(=C(C(=C1)F)OCC1=CC=CC=C1)F | 5 |
[OH:1][CH2:2][CH:3]([C:13]1[C:18]([CH3:19])=CC(C)=C(C)C=1O)[C:4]1[CH:9]=[CH:8][C:7]([CH:10]([CH3:12])[CH3:11])=[CH:6][CH:5]=1.[C:23]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CCOC(/N=N/C(OCC)=O)=O.[C:54]1([CH3:60])[CH:59]=CC=[CH:56][CH:55]=1>C1COCC1>[CH:10]([C:7]1[CH:8]=[CH:9][C:4]([CH:3]2[C:13]3[C:18]([CH3:19])=[CH:56][C:5... | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[N:10]=[C:11](/[CH:14]=[CH:15]/[C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][CH:17]=2)[NH:12][CH:13]=1.[CH2:24](Br)[CH3:25]>>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[N:10]=[C:11](/[CH:14]=[CH:15]/[C:16]2[CH:17]=[CH:18][C:19]([O:22][CH3:2... | 2 |
[CH2:1]([N:3]1[C:11]2[CH2:10][C:9]([CH3:13])([CH3:12])[CH2:8][CH2:7][C:6]=2[C:5]([C:14]2[O:18][N:17]=[C:16]([C:19]3[CH:24]=[CH:23][N+:22]([O-])=[CH:21][CH:20]=3)[N:15]=2)=[N:4]1)[CH3:2].C(N(CC)CC)C.FC(F)(F)C(OC(=O)C(F)(F)F)=[O:36].C([O-])(O)=O.[Na+]>C1COCC1.C(OCC)(=O)C>[CH2:1]([N:3]1[C:11]2[CH2:10][C:9]([CH3:13])([CH3:... | 2 |
C(C)(C)(C)OC(=O)N(C[C@H]1NC(CC1)=O)CC=1C=CC(=NC1OC)C=1C(=C(C=CC1)C=1C(=C(C=CC1)C=1C=C2C(N(C(=NN2C1)CNCC(C(=O)OC)(C)C)C)=O)Cl)Cl>ClCCl.C(=O)(C(F)(F)F)O>ClC1=C(C=CC=C1C1=C(C(=CC=C1)C1=NC(=C(C=C1)CNC[C@H]1NC(CC1)=O)OC)Cl)C=1C=C2C(N(C(=NN2C1)CNCC(C(=O)OC)(C)C)C)=O | 3 |
NC1C(N(CC1)C)=O.N1N=C(C2=CC=CC=C12)C=1N=NN(C1)C1=CC=C(C(=O)O)C=C1>CC#N>N1N=C(C2=CC=CC=C12)C=1N=NN(C1)C1=CC=C(C(=O)NC2C(N(CC2)C)=O)C=C1 | 3 |
[C:1]([C:3]1[C:4]([C:17]([F:20])([F:19])[F:18])=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13](=[NH:16])[NH:14][OH:15])[CH:7]=[CH:6]2)#[N:2].[F:21][C:22]1[CH:23]=[C:24]([CH:28]=[CH:29][C:30]=1[F:31])[C:25](O)=O>>[F:21][C:22]1[CH:23]=[C:24]([C:25]2[O:15][N:14]=[C:13]([CH2:12][N:8]3[C:9]4[C:5](=[C:4]([C:17]([F:19])([... | 1 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:28]=[CH:29][CH:30]=1)[C:7]([NH:9][C:10]1[CH:27]=[CH:26][C:13]([C:14]([N:16]2[C:25]3[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=3)[CH2:19][CH2:18][CH2:17]2)=[O:15])=[CH:12][CH:11]=1)=[O:8])([O-])=O.[H][H]>[Pd].C(O)C>[NH2:1][C:4]1[CH:5]=[C:6]([CH:28]=[CH:29][CH:30]=1)[C:7]([NH:9][C:10]1[CH:27]=[CH... | 1 |
C(Cl)(=O)C(Cl)=O.Br[C:8]1[CH:16]=[C:15](OC)[C:14](OC)=[CH:13][C:9]=1[C:10]([OH:12])=[O:11].Br[C:22]1[CH:30]=[CH:29][C:28]([O:31]C)=[CH:27][C:23]=1C(O)=O.C(N(CC)CC)C>CN(C)C=O.ClCCl.C(#N)C>[CH:15]1[CH:16]=[C:8]2[C:22]3[CH:30]=[CH:29][C:28]([OH:31])=[CH:27][C:23]=3[O:12][C:10](=[O:11])[C:9]2=[CH:13][CH:14]=1 | 2 |
Cl[CH2:2][C:3]([NH:5][C:6]1[CH:7]=[C:8]2[C:12](=[CH:13][CH:14]=1)[NH:11][C:10](=[O:15])[CH2:9]2)=[O:4].Cl.[F:17][C:18]1[CH:30]=[CH:29][C:21]([CH2:22][CH:23]2[CH2:28][CH2:27][NH:26][CH2:25][CH2:24]2)=[CH:20][CH:19]=1>C(OCC)C>[F:17][C:18]1[CH:19]=[CH:20][C:21]([CH2:22][CH:23]2[CH2:24][CH2:25][N:26]([CH2:2][C:3]([NH:5][C:... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.S1C=CC2=C1CC1CNCCC21>O.CC(=O)C.C(O)([O-])=O.[Na+]>C(C)(C)(C)OC(=O)N1CC2CC3=C(C2CC1)C=CS3 | 3 |
NC1=NC2=C(C=3N1N=C(N3)C=3OC=CC3)C=NN2C(C(=O)O)(C)C2=CC=CC=C2.Cl.FC1=C(C=CC(=C1F)OCCOC)N1CCNCC1>N(C)(C)C=O.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>NC1=NC2=C(C=3N1N=C(N3)C=3OC=CC3)C=NN2C(C(=O)N2CCN(CC2)C2=C(C(=C(C=C2)OCCOC)F)F)(C)C2=CC=CC=C2 | 3 |
[CH3:1][O:2][C:3]1[CH:13]=[CH:12][C:6]2[CH2:7][CH2:8][S:9](=O)(=O)[C:5]=2[CH:4]=1.[Li].O.Cl>C(OCC)C>[CH3:1][O:2][C:3]1[CH:13]=[CH:12][C:6]2[CH2:7][CH2:8][S:9][C:5]=2[CH:4]=1 | 2 |
Cl.Cl.[CH2:3]([NH:10][CH2:11][CH2:12][CH2:13][S:14][C:15]1[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.C(N(CC)CC)C.[C:28](Cl)(=[O:35])[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>C(Cl)Cl>[CH2:3]([N:10]([CH2:11][CH2:12][CH2:13][S:14][C:15]1[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=1)[C:28... | 1 |
N(=C=O)CCC(=O)OCC.CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C>ClCCl.C(C)(C)N(C(C)C)CC>C\C(=C/CSC[C@H](NC(NCCC(OCC)=O)=O)C(=O)O)\CC\C=C(\CCC=C(C)C)/C | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]([C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[Cl:31])[N:9]1[CH:14]2[CH2:15][CH2:16][CH:10]1[CH2:11][C:12]([C:18]1[C:23](Br)=[CH:22][N:21]=[CH:20][N:19]=1)([OH:17])[CH2:13]2>CO.CCOC(C)=O.N.CO.[Pd].CC([O-])=O.CC([O-])=O.[Pb+2]>[Cl:31][C:26]1[CH:27]=[CH:28][CH:29]=[CH:30... | 1 |
FC(C(CCO)F)(S(=O)(=O)[O-])F.[Na+].CS(=O)(=O)[O-].C1(=CC=CC=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1>O.ClCCl>FC(C(CCO)F)(S(=O)(=O)[O-])F.C1(=CC=CC=C1)[S+](C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[CH3:1][O:2][C:3](=[O:9])[CH2:4][CH2:5][CH2:6][O:7][CH3:8].[CH:10](OCC)=[O:11]>>[CH3:1][O:2][C:3](=[O:9])[CH:4]([CH:10]=[O:11])[CH2:5][CH2:6][O:7][CH3:8] | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[C:13]([O:14][CH3:15])=[CH:12][CH:11]=[C:10]([CH2:16][C:17]3[CH:18]=[CH:19][C:20]([CH:23]([NH2:25])[CH3:24])=[N:21][CH:22]=3)[C:9]=2[F:26])[CH:5]=[CH:6][CH:7]=1.O1CCOCC1.[ClH:33]>C(OCC)C>[ClH:1].[ClH:33].[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[C:13]([O:14][CH3:15])=[CH:12][CH:11]=[C:10]([CH2:16][... | 1 |
F[C:2]1[CH:3]=[C:4]([C:8](=O)[CH2:9][CH2:10][CH3:11])[CH:5]=[CH:6][CH:7]=1.C([O-])(=O)C.[NH4+:17].C([BH3-])#N.[Na+].[ClH:22]>CO>[Cl:22][C:2]1[CH:3]=[C:4]([CH:8]([NH2:17])[CH2:9][CH2:10][CH3:11])[CH:5]=[CH:6][CH:7]=1 | 1 |
CC[O:3][C:4]([C@@H:6]1[CH2:11][CH2:10][CH:9]([CH3:12])[CH2:8][N:7]1[C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])=[O:5].O.[OH-].[Li+]>CO.O>[C:16]([O:15][C:13]([N:7]1[CH2:8][CH:9]([CH3:12])[CH2:10][CH2:11][C@H:6]1[C:4]([OH:5])=[O:3])=[O:14])([CH3:17])([CH3:18])[CH3:19] | 1 |
C(O)(=O)C(O)=O.[O:7]=[C:8]1[N:11]([CH2:12][C:13]([O:15][CH3:16])=[O:14])[CH2:10][CH2:9]1.[NH4+].[OH-].P(=O)(O)(O)O.[C:24]1([CH2:30][C:31]([O:33]C)=O)C=C[CH:27]=[CH:26][CH:25]=1.CC1(C)S[C@@H]2[C@H]([NH:44][C:45]([CH2:47][C:48]3[CH:49]=[CH:50][CH:51]=[CH:52][CH:53]=3)=[O:46])C(=O)N2[C@H]1C(O)=O>O>[C:48]1([CH2:47][C:45]([... | 1 |
CN1CCNCC1.C1(=CC=CC=C1)C(CCOC(=O)C=1C(=NC(=C(C1C1=CC(=CC=C1)Cl)C(=O)O)C)C)C1=CC=CC=C1>>C1(=CC=CC=C1)C(CCOC(C1=C(N=C(C=C1C1=CC(=CC=C1)Cl)C)C)=O)C1=CC=CC=C1 | 5 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7]([S:10]([NH2:13])(=[O:12])=[O:11])=[CH:6][CH:5]=1)(=[O:3])[CH3:2].[CH3:14][O:15][C:16]1[C:23]([C:24]2[S:25][CH:26]=[CH:27][CH:28]=2)=[CH:22][C:19]([CH:20]=O)=[C:18]([O:29][CH2:30][CH2:31][CH2:32][N:33]2[CH2:38][CH2:37][O:36][CH2:35][CH2:34]2)[CH:17]=1>>[CH3:14][O:15][C:16]1[C:23]([C:24]2[S... | 1 |
O1CC1(C)C.FC(OC=1C=C(C=CC1OC(F)F)NC1=CC(=CC=C1)Cl)F>>FC(OC=1C=C(C=CC1OC(F)F)N(CC(C)(O)C)C1=CC(=CC=C1)Cl)F | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([S:12]([NH:15][C@H:16]1[CH2:20][CH2:19][N:18]([C@@H:21]([CH3:30])[C:22](=[O:29])[N:23]3[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]3)[C:17]1=[O:31])(=[O:14])=[O:13])[CH:6]=[CH:5]2.C[Si]([N-][Si](C)(C)C)(C)C.[Li+].Br[CH2:43][C:44]#[N:45]>C1COCC1>[Cl:1][C:2]1[CH:3... | 1 |
CC1=CC=C(C=C1)S(=O)(=O)C=1C=C(SC1)S(=O)(=O)Cl>C(Cl)(Cl)(Cl)[H].BrN1C(CCC1=O)=O.C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O>BrCC1=CC=C(C=C1)S(=O)(=O)C=1C=C(SC1)S(=O)(=O)Cl | 3 |
FC1=CC=C(C=C1)C(C)N1CCN(CC1)C(=O)OC(C)(C)C>>FC1=CC=C(C=C1)C(C)N1CCNCC1 | 5 |
Cl[C:2]([CH3:10])([CH2:4][CH2:5][C:6](Cl)([CH3:8])[CH3:7])[CH3:3].[C:11]1([OH:17])[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.[Al+3].[Cl-].[Cl-].[Cl-]>C(Cl)(Cl)Cl>[CH3:3][C:2]1([CH3:10])[CH2:4][CH2:5][C:6]([CH3:8])([CH3:7])[C:15]2[CH:16]=[C:11]([OH:17])[CH:12]=[CH:13][C:14]1=2 | 1 |
COC1=CC(=C(C(=O)O)C=C1)C>>COC1=CC(=C(C(=O)OCC)C=C1)C | 5 |
N1N=CC=C1.ClC1=NC2C=CC=NC2C=C1>[Cu]I.C1(=CC=CC=C1)C.C([O-])([O-])=O.[K+].[K+].CN[C@H]1[C@@H](CCCC1)NC>N1(N=CC=C1)C1=NC2C=CC=NC2C=C1 | 3 |
FC=1C=C(C[C@@H]2N(CC[C@H](C2)C2=CC(NO2)=O)C(=O)OC)C=CC1F>Br>FC=1C=C(C[C@@H]2NCC[C@H](C2)C2=CC(NO2)=O)C=CC1F | 3 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([NH2:12])=[N:4][N:3]=1.[Br-].[Na+].Cl[CH2:16][CH:17]=O>C(O)C>[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]2=[N:12][CH:16]=[CH:17][N:4]2[N:3]=1 | 2 |
Cl[C:2]1[N:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[C:5]([C:12]([N:14]2[CH2:19][CH2:18][O:17][CH2:16][CH2:15]2)=[O:13])=[CH:4][N:3]=1.[NH:20]1[C:29]2[C:24](=[CH:25][C:26]([C:30]([O:32][CH3:33])=[O:31])=[CH:27][CH:28]=2)[CH2:23][CH2:22][CH2:21]1.C1C=CC(P(C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C2... | 1 |
FC=1C=C(N)C=CC1.C1(=CC=CC=C1)C=1C=NC(=NC1)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>FC=1C=C(C=CC1)NC(C1=CC(=CC=C1)NC1=NC=C(C=N1)C1=CC=CC=C1)=O | 3 |
O1C(CCCC1)C(=O)O.Cl.C(C1=CC=CC=C1)OC(NCCCC[C@@H](C(=O)C=1SC2=C(N1)C=CC=C2)N)=O>C1CCCO1.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(C1=CC=CC=C1)OC(NCCCC[C@@H](C(=O)C=1SC2=C(N1)C=CC=C2)NC(=O)C2OCCCC2)=O | 3 |
ClC1=C2C=NNC2=CC=C1N=C=S.CN(CCN1C=NC2=C1C=CC=C2C(=O)NN)C>C1CCCO1>ClC1=C2C=NNC2=CC=C1NC(=S)NNC(=O)C1=CC=CC=2N(C=NC21)CCN(C)C | 3 |
C(C)OC1(CC1)O[Si](C)(C)C.C(C)(C)(C)OC(N[C@H]1CN(CC1)C1=NC=C(C=C1)N1C(C2=C(CC1)C=C(S2)C2=CC=C(C=C2)Cl)=O)=O>>ClC1=CC=C(C=C1)C1=CC2=C(C(N(CC2)C=2C=NC(=CC2)N2C[C@@H](CC2)N(C2CC2)C2CC2)=O)S1 | 5 |
N1CCC(C(=O)OC)CC1.ClC1=NC2=CC=C(C=C2C=N1)OC>CCN(CC)CC.CC(C)O>COC=1C=C2C=NC(=NC2=CC1)N1CCC(CC1)C(=O)OC | 3 |
CC(C(=O)Cl)C.N(N)C1=C(C(=O)OC)C=CC(=N1)C>>C(C(C)C)(=O)NNC1=C(C(=O)OC)C=CC(=N1)C | 5 |
[O:1]=[C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4](=[O:11])[N:3]1[CH2:12][CH2:13][N:14]1[C:23]2[C:18](=[N:19][CH:20]=[C:21]([CH2:24][C:25]3[CH:30]=[CH:29][C:28]([F:31])=[CH:27][CH:26]=3)[CH:22]=2)[C:17]([OH:32])=[C:16]([C:33]([O:35]CC)=O)[C:15]1=[O:38].[NH2:39][CH2:40][CH2:41][N:42]1[CH2:46][CH2:45][NH:44][C:4... | 1 |
Cl.Cl.Cl.[NH2:4][C@H:5]1[CH2:10][CH2:9][C@H:8]([CH2:11][CH2:12][N:13]2[CH2:18][CH2:17][N:16]([C:19]3[C:24]([Cl:25])=[C:23]([Cl:26])[N:22]=[C:21]([NH:27][CH3:28])[N:20]=3)[CH2:15][CH2:14]2)[CH2:7][CH2:6]1.C(N(CC)CC)C.[C:36](Cl)(=[O:38])[CH3:37]>ClCCl>[Cl:25][C:24]1[C:19]([N:16]2[CH2:15][CH2:14][N:13]([CH2:12][CH2:11][C@... | 1 |
C1(CCCC1)C(=O)N1CC=C(CC1)C1=CN(C2=C1N=C(N=C2)N=C(C2=CC=CC=C2)C2=CC=CC=C2)C>CC#N.C1CCCO1.[Pd].CN1C(CCC1)=O.C(=O)[O-].[NH4+].C(=O)O>NC=1N=CC2=C(N1)C(=CN2C)C2CCN(CC2)C(=O)C2CCCC2 | 3 |
[Si:1]([O:8][CH:9]1[C:22]2[C:13](=[CH:14][N:15]=[C:16]3[C:21]=2[CH:20]=[CH:19][C:18]([OH:23])=[CH:17]3)[CH2:12][CH2:11][CH2:10]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[H-].[Na+].[CH3:26][C:27]([CH3:37])([CH3:36])[C:28](N1CCSC1=S)=[O:29].C(OCC)C>C1COCC1.C1C=CC=CC=1>[Si:1]([O:8][CH:9]1[C:22]2[C:13](=[CH:14][N:... | 1 |
CC1=NNC2=CC=C(C=C12)N.ClC1=CC(=C(C=C1)C1C(=C(NC(C1)=O)C)C(=O)O)F>>ClC1=CC(=C(C=C1)C1C(=C(NC(C1)=O)C)C(=O)NC=1C=C2C(=NNC2=CC1)C)F | 5 |
COC(CC1=C(C=CC=C1)OC)=O.C1=CC=CC=2S(C3=CC=CC=C3C(C12)=O)=O>ClCCl.FC(S(=O)(=O)O)(F)F>[O-]S(=O)(=O)C(F)(F)F.COC1=C(C=C(C=C1)S1C=2C=CC=[C+]C2C(C2=CC=CC=C12)=O)CC(=O)OC | 3 |
CN1CCN(CC1)CC(=O)O.Cl.NC=1C=C(C(=NC1)C)NC(=O)C=1C=NN2C1SC(=C2)C=2C=NN(C2)C>ClCCl.c1ccncc1.CCN=C=NCCCN(C)C>CN1N=CC(=C1)C1=CN2C(S1)=C(C=N2)C(=O)NC=2C(=NC=C(C2)NC(CN2CCN(CC2)C)=O)C | 3 |
C(=O)(OC(C)(C)C)N[C@@H](CC1CCCCC1)C(=O)O.N1CCC(CC1)CCCC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)NC([C@@H](N)CC1CCCCC1)=O)CC>C1CCCO1.CO[H].CCN(CC)CC.N.C(C(C)C)OC(=O)Cl>C(=O)(OC(C)(C)C)NC([C@@H](N)CC1CCCCC1)=O | 3 |
C1(CC1)C1=CC(=C(C=N1)C(=O)OCC1=CC=CC=C1)C1=C(C=CC=C1)OC>O.C1CCCO1.[OH-].[Na+]>C1(CC1)C1=CC(=C(C=N1)C(=O)O)C1=C(C=CC=C1)OC | 3 |
N[C@H]1[C@@H](CC=C(C1)CN1C[C@@H](CCC1)C(=O)OCC)C1=C(C=C(C=C1)Cl)Cl>O.C1CCCO1.C(C)OCC.[OH-].[Li+]>N[C@H]1[C@@H](CC=C(C1)CN1C[C@@H](CCC1)C(=O)O)C1=C(C=C(C=C1)Cl)Cl | 3 |
[CH:1]([CH:4]([C:7]1[CH:16]=[CH:15][C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=1)[C:5]#N)([CH3:3])[CH3:2].S(=O)(=O)(O)[OH:18].[OH2:22]>>[CH:1]([CH:4]([C:7]1[CH:16]=[CH:15][C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=1)[C:5]([OH:18])=[O:22])([CH3:3])[CH3:2] | 1 |
CC=1C=NOC1C1(NC(NC1=O)=O)CNC(OC(C)(C)C)=O>>Cl.NCC1(C(NC(N1)=O)=O)C1=C(C=NO1)C | 5 |
NO.OC1=CC=C(C=C1)C1=C(C(=CC(=C1)CCC)C#N)C=C>CS(=O)C>ON=C(N)C=1C(=C(C=C(C1)CCC)C1=CC=C(C=C1)O)C=C | 3 |
FC(CN1CCC(CC1)[C@@H](C)N1C(=C(C2=CC=CC=C12)C(=O)OC)C)(C)F>>FC(CN1CCC(CC1)[C@@H](C)N1C(=C(C2=CC=CC=C12)C(=O)O)C)(C)F | 5 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.C([Li])(CC)C.CN(CCN(C)C)C.[CH2:22]=[CH:23][C:24](=[CH2:26])[CH3:25]>C1CCCCC1>[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH2:22]=[CH:23][C:24](=[CH2:25])[CH3:26].[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1 | 1 |
C(C)(C)(C)OC(N(C)C)OC(C)(C)C.C(C1=CC=CC=C1)OC1=C(C=C(C(=O)O)C=C1C)CC>>C(C)(C)(C)OC(C1=CC(=C(C(=C1)C)OCC1=CC=CC=C1)CC)=O | 5 |
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[S:11]([NH:14][CH:15]([C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)[CH2:16][C:17](O)=[O:18])(=[O:13])=[O:12].[CH3:26][O:27][C:28]([C:30]1[CH:31]=[CH:32][C:33]2[CH:38]([NH2:39])[CH2:37][S:36](=[O:41])(=[O:40])[N:35]([CH3:42])[C:34]=2[CH:43]=1)=[O:29]... | 1 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O[CH2:21][C:22]1[CH:23]=[C:24]([CH3:41])[CH:25]=[C:26]2[C:31]=1[O:30][CH:29]([C:32]([F:35])([F:34])[F:33])[C:28]([C:36]([O:38][CH2:39][CH3:40])=[O:37])=[CH:27]2.N1C=CN=C1.[I:47]I>C(Cl)Cl>[I:47][CH2:21][C:22]1[CH:23]=[C:24]([CH3:41])[CH:25]=[C:26]2[C:31]=1[O:30][CH:29]([C:32]([F:35... | 1 |
[C:1]1([CH3:48])[C:2]([C:7]([CH2:9][N:10]2[C:16]3[CH:17]=[CH:18][CH:19]=[CH:20][C:15]=3[N:14]([C:21](=[O:26])[C:22]([CH3:25])([CH3:24])[CH3:23])[CH2:13][CH:12]([NH:27][C:28]([NH:30][C:31]3[CH:36]=[CH:35][CH:34]=[C:33]([C:37]([O:39]CC4C=CC=CC=4)=[O:38])[CH:32]=3)=[O:29])[C:11]2=[O:47])=[O:8])=[CH:3][CH:4]=[CH:5][CH:6]=1... | 1 |
N1=CC(=CC=C1)N1N=CC(=C1)C1=CC=CC(=N1)S(=O)(=O)N>CC#N.C(C)(=O)Cl.[H-].[Na+]>N1=CC(=CC=C1)N1N=CC(=C1)C1=CC=CC(=N1)S(=O)(=O)NC(C)=O | 3 |
C(#N)C.C(=O)([O-])[O-].[K+].[K+].[C:10]([N:15]1[C:19](=[O:20])[C:18]2=[CH:21][CH:22]=[CH:23][CH:24]=[C:17]2[C:16]1=[O:25])(OCC)=O.Cl.N[C@@H:28]1[C:33](C)([CH3:34])[CH2:32][CH2:31][C@H:30]([OH:36])[CH2:29]1>O>[OH:36][C@@H:30]1[CH2:31][C@H:10]([N:15]2[C:16](=[O:25])[C:17]3[C:18](=[CH:21][CH:22]=[CH:23][CH:24]=3)[C:19]2=[... | 1 |
[OH:1][C@:2]1([C@:28]2([CH3:29])[C@H:14]([C@H:15]3[C:25](=[CH:26][CH2:27]2)[C@:23]2([CH3:24])[C:18](=[CH:19][C:20](=[O:30])[CH2:21][CH2:22]2)[CH2:17][CH2:16]3)[CH2:13][CH2:12]1)[C:3](=[O:11])[CH2:4][O:5][C:6]([CH2:8][CH:9]=[CH2:10])=[O:7]>C(OCC(F)(F)F)(=O)CCCCCCCCCCCCCCCCC.O1CCCC1>[C:2]([O:1][C@:2]1([C@:28]2([CH3:29])[... | 1 |
C(C)(C)(C)OC(=O)N1[C@@H](CCC1)CO.NC1=NC=NC(=C1O)Cl>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C(C)(C)(C)OC(=O)N1[C@@H](CCC1)COC=1C(=NC=NC1Cl)N | 3 |
N1(CC1)CCO.ClC1=C(C(=O)OC(C)(C)C)C=C(C=C1[N+](=O)[O-])[N+](=O)[O-]>N(C)(C)C=O.[Cl-].[Li+]>OCCN(CCCl)C1=C(C(=O)OC(C)(C)C)C=C(C=C1[N+](=O)[O-])[N+](=O)[O-] | 3 |
[C:1]1([CH2:7][C:8](Cl)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[Cl-].[Al+3].[Cl-].[Cl-].Cl.[F:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1>>[F:16][C:17]1[CH:22]=[CH:21][C:20]([C:8]([CH2:7][C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[O:9])=[CH:19][CH:18]=1 | 1 |
ClC=1C=C(C=CC1)B(O)O.C1COCCO1.IC=1C=C2C(=NC=NC2=CC1)NC1=CC=NC=C1>>ClC=1C=C(C=CC1)C=1C=C2C(=NC=NC2=CC1)NC1=CC=NC=C1 | 5 |
[NH:1]([CH2:3][C:4]([OH:6])=[O:5])[CH3:2].[CH3:7][CH:8]([CH3:26])[CH2:9][C:10]([O:12][CH2:13][CH2:14][O:15][C:16](ON1C(=O)CCC1=O)=[O:17])=[O:11]>>[CH3:2][N:1]([C:16]([O:15][CH2:14][CH2:13][O:12][C:10](=[O:11])[CH2:9][CH:8]([CH3:7])[CH3:26])=[O:17])[CH2:3][C:4]([OH:6])=[O:5] | 1 |
C(C)OP(OCC)(=O)CC1=CC=C(C=C1)NC1=NC=C(C(=N1)NC1=C2C(N(CC2=C(C=C1)C=1CCNCC1)C)=O)C(F)(F)F>CO[H].C=O.C(=O)(C(F)(F)F)O.C(=O)O.C(#N)[BH3-].[Na+]>C(C)OP(OCC)(=O)CC1=CC=C(C=C1)NC1=NC=C(C(=N1)NC1=C2C(N(CC2=C(C=C1)C=1CCN(CC1)C)C)=O)C(F)(F)F | 3 |
[N:1]1([CH2:6][CH2:7][NH2:8])[CH2:5][CH2:4][CH2:3][CH2:2]1.C[Al](C)C.C[O:14][C:15](=O)[C:16]1[CH:21]=[CH:20][C:19]([N:22]2[C:26]([NH:27][C:28]([NH:30][C:31]3[CH:36]=[CH:35][C:34]([O:37][C:38]4[CH:43]=[CH:42][N:41]=[CH:40][CH:39]=4)=[CH:33][CH:32]=3)=[O:29])=[CH:25][C:24]([C:44]([CH3:47])([CH3:46])[CH3:45])=[N:23]2)=[CH... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:10]=[CH:11][CH:12]=1)[C:5]([O:7][CH2:8][CH3:9])=[O:6].Cl[C:14](Cl)([O:16]C(=O)OC(Cl)(Cl)Cl)Cl.C(N(CC)CC)C.[C:32]1([CH3:63])[C:33]([C:38]([CH2:40][N:41]2[C:47]3[CH:48]=[C:49]([CH3:52])[CH:50]=[CH:51][C:46]=3[N:45]([C:53]([CH:55]3[CH2:60][CH2:59][CH2:58][CH2:57][CH2:56]3)=[O:54])[CH2:44][CH:... | 1 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][NH2:10])=[CH:5][CH:4]=1)#[N:2].C(O)(=O)C.[F:15][C:16]([F:29])([F:28])[C:17](=[O:27])[CH2:18][C:19]([C:21]1[CH:22]=[N:23][CH:24]=[CH:25][CH:26]=1)=O>C(O)C>[OH:27][C:17]1([C:16]([F:29])([F:15])[F:28])[N:9]([C:6]2[CH:7]=[CH:8][C:3]([C:1]#[N:2])=[CH:4][CH:5]=2)[N:10]=[C:19]([C:21]2[CH:... | 2 |
FC(F)(F)S(O)(=O)=O.[CH2:9]([N:16]1[C:29](=[O:30])[C:28]2[C:23](=[C:24]3[CH:34]=[CH:33][CH:32]=[CH:31][C:25]3=[CH:26][CH:27]=2)[C:22]2[C:17]1=[CH:18][CH:19]=[C:20]1[CH:38]=[CH:37][CH:36]=[CH:35][C:21]1=2)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1>O>[CH2:9]([N:16]1[C:29](=[O:30])[C:28]2[C:23]3=[C:24]4[C:34]([C:35]5=[... | 2 |
CC1(CC(=NO1)SCC=1C(=NN(C1F)C)C(F)(F)F)C>>CC1(CC(=NO1)SCC=1C(N(NC1OC)C)C(F)(F)F)C | 5 |
C([O-])([O-])=O.[Na+].[Na+].Cl.[CH2:8]([N:10]([C:13]1[CH:19]=[CH:18][C:16]([NH2:17])=[C:15]([CH3:20])[CH:14]=1)[CH2:11][CH3:12])[CH3:9].[Cl:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1[OH:28]>CO.O.C(O)C>[Cl:21][C:22]1[C:23](=[O:28])[CH:24]=[CH:25][C:26](=[N:17][C:16]2[CH:18]=[CH:19][C:13]([N:10]([CH2:11][CH3:12])[C... | 1 |
[SH-].[C+4].[SH-].[SH-].[SH-].CC=1C=CC(=C(C(=O)NN)C1)[N+](=O)[O-]>>CC=1C=CC(=C(C1)C1=NN=C(S1)S)[N+](=O)[O-] | 5 |
C[C@H]1[C@@H](CCC1)O.ClC=1C=CC=2CN(CCOC2N1)C(=O)OC(C)(C)C>>C[C@H]1[C@@H](CCC1)OC=1C=CC=2CN(CCOC2N1)C(=O)OC(C)(C)C | 5 |
C1(=CC=CC=C1)C1CCNCC1.COC=1C=C2C(=NC=NC2=CC1OC)OC1=CC=C(OCC(=O)O)C=C1>O.C(Cl)(Cl)(Cl)[H].OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>COC=1C=C2C(=NC=NC2=CC1OC)OC1=CC=C(OCC(=O)N2CCC(CC2)C2=CC=CC=C2)C=C1 | 3 |
NC=1SC=CN1.BrC=1C=C2C(C(N(C2=CC1)C(C(=O)O)CC1CCCC1)=O)=O>>BrC=1C=C2C(C(N(C2=CC1)C(C(=O)NC=1SC=CN1)CC1CCCC1)=O)=O | 5 |
C(C)(=O)O.C(C)(C)(C)OC(N(CC1=C(C=C(C=C1)OC)OC)C1=NC(=C(C=C1)N)CN)=O>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.C(C)(C)N(C(C)C)CC>C(C)(C)(C)OC(N(C=1C=CC=2NC(NCC2N1)=O)CC1=C(C=C(C=C1)OC)OC)=O | 3 |
COC(C(C)(C)C=1C=C(C=C(C1)OCC1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F)=O>O.C1CCCO1.CO[H].[OH-].[K+].OC(=O)CC(O)(CC(O)=O)C(O)=O>C(C1=CC=CC=C1)OC=1C=C(C=C(C1)C1=CC=C(C=C1)C(F)(F)F)C(C(=O)O)(C)C | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8]N)=[CH:4][CH:3]=1.FC(F)(F)C(O)=O.[CH:17](=O)[CH:18]([CH3:20])[CH3:19].[BH4-].[Na+].N>C1(C)C=CC=CC=1.C(#N)C.O.CO>[Br:1][C:2]1[CH:7]=[C:6]2[C:5](=[CH:4][CH:3]=1)[NH:8][CH2:17][C:18]2([CH3:20])[CH3:19] | 2 |
Br[C:2]1[CH:7]=[C:6]([S:8]([CH2:11][CH2:12][CH3:13])(=[O:10])=[O:9])[CH:5]=[CH:4][C:3]=1[CH3:14].[C:15]([O:19][C:20](=[O:32])[CH2:21][O:22][C:23]1[CH:28]=[CH:27][C:26]([Cl:29])=[CH:25][C:24]=1[C:30]#[CH:31])([CH3:18])([CH3:17])[CH3:16].N1CCCCC1>CCOC(C)=O.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC... | 1 |
BrC=1C=C(CBr)C=CC1>Cl.C1=CC=CC=C1.CNC>BrC=1C=C(CN(C)C)C=CC1 | 3 |
Br[C:2]1[S:6][C:5]([CH3:7])=[C:4]([CH:8]2[O:12][CH2:11][CH2:10][O:9]2)[CH:3]=1.[CH3:13][O:14][C:15]1[CH:20]=[CH:19][C:18](B(O)O)=[CH:17][N:16]=1.C(=O)([O-])[O-].[Na+].[Na+].COCCOC>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)... | 1 |
C(C)(=O)NCCN.COC(=O)C1=NC=C2C=CC(N(C2=C1O)CC1=CC=CC=C1)=O>>C(C)(=O)NCCNC(=O)C1=NC=C2C=CC(N(C2=C1O)CC1=CC=CC=C1)=O | 5 |
C1(CCC1)N1CCC2=C(CC1)C=CC(=C2)C=2CCN(CC2)C(=O)OCC2=CC=CC=C2>>C1(CCC1)N1CCC2=C(CC1)C=CC(=C2)C2CCNCC2 | 5 |
[N+]([C:4]1[CH:12]=[C:11]([F:13])[C:10]([F:14])=[CH:9][C:5]=1[C:6]([OH:8])=[O:7])([O-])=O.[Cl:15]Cl>>[Cl:15][C:4]1[CH:12]=[C:11]([F:13])[C:10]([F:14])=[CH:9][C:5]=1[C:6]([OH:8])=[O:7] | 1 |
[S:1]1[CH:5]=[CH:4][C:3]([C:6]([NH2:8])=[O:7])=[CH:2]1.[Cl:9][CH2:10][C:11]([CH2:13]Cl)=O>>[Cl:9][CH2:10][C:11]1[N:8]=[C:6]([C:3]2[CH:4]=[CH:5][S:1][CH:2]=2)[O:7][CH:13]=1 | 1 |
C([Si](C)(C)[O:6][CH2:7][C:8]([C:11]1[CH:15]=[C:14]([C:16]2[O:17][C:18]([C:21]([S:24]([C:27]3[CH:32]=[CH:31][C:30]([F:33])=[CH:29][CH:28]=3)(=[O:26])=[O:25])([CH3:23])[CH3:22])=[N:19][N:20]=2)[O:13][N:12]=1)([CH3:10])[CH3:9])(C)(C)C.C([Si](C)(C)OCC(C1C=C(C(O)=O)ON=1)(C)C)(C)(C)C>>[F:33][C:30]1[CH:31]=[CH:32][C:27]([S:2... | 2 |
FC1=C(CC=2C(=CC(=C3CCCC23)OCC(=O)O)C)C=CC(=C1C(C)C)O>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl.CNC>FC1=C(CC=2C(=CC(=C3CCCC23)OCC(=O)N(C)C)C)C=CC(=C1C(C)C)O | 3 |
NCCN1CCOCC1.FC(C=1C=C(C(=O)NC2=CC=C(C=C2)C2=CC=C3C(=NNC3=C2)C(=O)O)C=CC1)(F)F>>O1CCN(CC1)CCNC(=O)C1=NNC2=CC(=CC=C12)C1=CC=C(C=C1)NC(C1=CC(=CC=C1)C(F)(F)F)=O | 5 |
C(C(C)(C)C)(=O)Cl.[Si](C)(C)(C(C)(C)C)OC[C@H](CCCCO)NC(OC(C)(C)C)=O>ClCCl.c1ccncc1>C(C(C)(C)C)(=O)OCCCC[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C | 3 |
C(C)(C)(C)OC(=O)NC1CCN(CC1)C1=CN=CC(=N1)C1=CN(C2=CC=C(C=C12)NC(CC)=O)C(=O)OC(C)(C)C>>NC1CCN(CC1)C1=CN=CC(=N1)C1=CNC2=CC=C(C=C12)N | 5 |
C(OC(=O)[NH:7][CH:8]1[CH2:13][CH2:12][N:11]([C:14]2[N:15]=[CH:16][C:17]3[CH:23]=[C:22]([C:24](=[O:44])[NH:25][C:26]4[CH:31]=[C:30]([C:32](=[O:42])[NH:33][CH2:34][C:35]5[CH:40]=[CH:39][CH:38]=[C:37]([Cl:41])[CH:36]=5)[CH:29]=[CH:28][C:27]=4[Cl:43])[C:21](=[O:45])[NH:20][C:18]=3[N:19]=2)[CH2:10][CH2:9]1)(C)(C)C.Cl.O1CCOC... | 2 |
C(C)(C)(C)S(=O)N=CCC(C(=O)OCC)C.BrC=1C(=NC=CC1OC)OC>C1CCCO1.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC>COC1=NC=CC(=C1C(CC(C(=O)OCC)C)NS(=O)C(C)(C)C)OC | 3 |
ICCCCI.COC1=CC=C(CN2C(CCC3=CC=CC=C23)=O)C=C1>>ICCCCC1C(N(C2=CC=CC=C2C1)CC1=CC=C(C=C1)OC)=O | 5 |
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