smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
NC1CCN(CC1)C(=O)OC(C)(C)C.ClC1=NC=NC2=CC(=CC=C12)Cl>N(C)(C)C=O.[H-].[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)NC1=NC=NC2=CC(=CC=C12)Cl | 3 |
ClC1N=[CH:6][C:5]2[S:8][CH:9]=[CH:10][C:4]=2N=1.C[CH2:12][N:13]([CH:17](C)C)C(C)C.[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].CC#[N:35]>>[CH3:6][C:5]1[S:8][C:9]2[N:35]=[CH:12][N:13]=[C:17]([N:30]3[CH2:29][CH2:28][N:27]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[... | 1 |
BrCCCC.N1(C=NC=2C=NC=3C=CC=CC3C21)[C@@H](CC2=CC=C(C=C2)O)CCCC>N(C)(C)C=O.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>C(CCC)OC1=CC=C(C=C1)C[C@@H](CCCC)N1C=NC=2C=NC=3C=CC=CC3C21 | 3 |
N1=C(C=CC=C1)N1C(NC(C1)=O)=O.C(C1=CC=CC=C1)OC=1C=CC2=C(O[C@@H](CO2)CBr)C1>N(C)(C)C=O.CO[H].C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)OC=1C=CC2=C(O[C@@H](CO2)CN2C(N(CC2=O)C2=NC=CC=C2)=O)C1 | 3 |
OC1CC2=C(N(C3=C1C=CC=C3)C(=O)N)C=CC=C2>N(C)(C)C=O.ClCCl.CC1(N(C(CCC1)(C)C)[O])C>C=1C=CC2=C(C1)CC(=O)C=3C=CC=CC3N2C(=O)N | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C@H:11]2[C@@H:16]([NH:17][C:18](=O)[C:19]3[CH:24]=[CH:23][C:22]([CH3:25])=[C:21]([CH3:26])[CH:20]=3)[CH2:15][CH2:14][N:13]([CH3:28])[CH2:12]2)[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].C(O)(=O)/C=C\C(O)=O>>[CH3:10][O:9][C:8]1[C:3]([O:2][CH3:1])=[CH:4][C:5]2[C@H:11]3[C@H:16]([CH2:15][CH2:14][N:13]... | 1 |
N1=CC=C(C=C1)N1CCC(CC1)CNC(OC(C)(C)C)=O>>Cl.Cl.N1=CC=C(C=C1)N1CCC(CC1)CN | 5 |
CO[C:3](=O)[C@H:4]([CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[NH:5][C:6]([O:8][CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)=[O:7].CC(C[AlH]CC(C)C)C.[CH3:33][O:34][C:35]([CH2:37]P(OC)(OC)=O)=[O:36]>>[CH2:9]([O:8][C:6]([NH:5][CH:4]([CH2:16][C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=1)[CH:3]=[CH:37... | 1 |
COC1=CCC=CC1>O.C(Cl)(Cl)(Cl)Cl.Cl(=O)(=O)(=O)O>C1(CC=CCC1)=O | 3 |
ClC1=C(C(=CC=C1)F)C1=NOC(=C1C(=O)Cl)C.COC(=O)N1CC(CCC1)N>>COC(=O)N1CC(CCC1)NC(=O)C=1C(=NOC1C)C1=C(C=CC=C1F)Cl | 5 |
COC=1C=C(C(=O)OCC=C)C=CC1[N+](=O)[O-]>>NC1=C(C=C(C(=O)OCC=C)C=C1)OC | 5 |
CC(C)(C)OC(CCCN)=O.C(C1=CC=CC=C1)OC(=O)N[C@@H](CCCCNC(CCOCCOCCNC(CCOCCOCCNC(CCCCCCCCCC(OCC1=CC=CC=C1)=O)=O)=O)=O)C(=O)O>>C(C1=CC=CC=C1)OC(=O)N[C@H](C(NCCCC(=O)OC(C)(C)C)=O)CCCCNC(CCOCCOCCNC(CCOCCOCCNC(CCCCCCCCCC(=O)OCC1=CC=CC=C1)=O)=O)=O | 5 |
[CH:1]1([C:4](=O)[CH3:5])[CH2:3][CH2:2]1.[CH3:7][C:8]([S:11]([NH2:13])=[O:12])([CH3:10])[CH3:9]>C1COCC1>[CH:1]1(/[C:4](=[N:13]/[S:11]([C:8]([CH3:10])([CH3:9])[CH3:7])=[O:12])/[CH3:5])[CH2:3][CH2:2]1 | 1 |
Br[CH2:2][C:3]1[C:8]([Br:9])=[CH:7][CH:6]=[CH:5][C:4]=1[N:10]1[C:14](=[O:15])[N:13]([CH3:16])[N:12]=[N:11]1.[Cl:17][C:18]1[CH:23]=[CH:22][C:21]([N:24]2[CH:28]=[CH:27][C:26]([OH:29])=[N:25]2)=[CH:20][CH:19]=1.C(=O)([O-])[O-].[K+].[K+].C(#N)C>O>[Cl:17][C:18]1[CH:19]=[CH:20][C:21]([N:24]2[CH:28]=[CH:27][C:26]([O:29][CH2:2... | 2 |
O=C1NC(CCC1C1=NN(C2=CC(=C(C=C12)F)C1CCN(CC1)CC1CCN(CC1)C(=O)OC(C)(C)C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=C2C(=NN(C2=CC1C1CCN(CC1)CC1CCNCC1)C)C1C(NC(CC1)=O)=O | 3 |
[Cl-].[Li+].BrC(Br)C.Cl[Si](C)(C)C.[C:12]([N:19]1[CH2:22][CH:21](I)[CH2:20]1)([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13].[CH:24]1([C:27]2[CH:43]=[CH:42][C:30]([CH2:31][O:32][C:33]3[CH:38]=[CH:37][C:36](I)=[CH:35][C:34]=3[O:40][CH3:41])=[CH:29][CH:28]=2)[CH2:26][CH2:25]1>O1CCCC1.C1(C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=C... | 1 |
[CH3:1][N:2]1[C:6]2[S:7][C:8]([C:16]#N)=[C:9]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)[C:5]=2[C:4]([N:18]2[CH2:23][CH2:22][CH:21]([CH2:24][O:25][CH2:26][CH2:27][N:28]3[CH2:32][CH2:31][CH2:30][CH2:29]3)[CH2:20][CH2:19]2)=[N:3]1.[OH-:33].[Na+].C[OH:36]>O.C(Cl)Cl>[CH3:1][N:2]1[C:6]2[S:7][C:8]([C:16]([OH:36])=[O:33]... | 2 |
C[C@@H]1CN(CCN1)[C@H](C)C1=CC=CC=C1.COC1=CC=C(C=C1)C1=NC=2N(C(=C1C)C(F)(F)F)N=CC2C(=O)O>C(C)(=O)OCC.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.CCCCC.C(C)CCCC.CC(C)CC>COC1=CC=C(C=C1)C1=NC=2N(C(=C1C)C(F)(F)F)N=CC2C(=O)N2[C@@H](CN(CC2)[C@H](C)C2=CC=CC=C2)C | 3 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][C:9]2[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][CH:10]=2)=[C:4]([NH:16][C:17]2[C:26]3[C:21](=[N:22][C:23]([CH2:27][CH2:28][CH3:29])=[CH:24][CH:25]=3)[N:20]=[CH:19][CH:18]=2)[CH:3]=1.[CH3:30][S:31](Cl)(=[O:33])=[O:32].C(N(CC)C(C)C)(C)C>CN(C1C=CN=CC=1)C.C(Cl)Cl>[CH3:1][C:2]1[CH:7]=[CH:6]... | 1 |
BrC1C=C2C(=CC=1)C(=O)N([C@H](C(C)C)C(OC)=O)C2.[Br:20][C:21]1[CH:30]=[CH:29][C:24]([C:25]([O:27]C)=O)=[C:23]([CH2:31]Br)[CH:22]=1.Cl.[NH2:34][CH2:35][CH2:36][C:37]([O:39][CH2:40][CH3:41])=[O:38]>>[Br:20][C:21]1[CH:22]=[C:23]2[C:24](=[CH:29][CH:30]=1)[C:25](=[O:27])[N:34]([CH2:35][CH2:36][C:37]([O:39][CH2:40][CH3:41])=[O... | 1 |
CON=C(C1=C(C=CC=C1)OCC1=CC=C(C=C1)Cl)C=1OCCN1>>CON=C(C1=C(C=CC=C1)O)C=1OCCN1 | 5 |
C1(CC1)C1=CC(=NN1)NC1=NC(=NC=C1)N(C1CCC(CC1)CC(=O)OC)C>O.C1CCCO1.CO[H].O[Li].O>C1(CC1)C1=CC(=NN1)NC1=NC(=NC=C1)N(C1CCC(CC1)CC(=O)O)C | 3 |
C[Si](C)(C)C#CC=1C=NN(C1)CCCC(=O)OC>O.C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(#C)C=1C=NN(C1)CCCC(=O)OC | 3 |
ClC=1C=C(C=NC1OC(C)C)C(=O)O.ON\C(=N/[H])\C=1C=C2C=NNC2=CC1>N(C)(C)C=O.CCN(CC)CC.O.ON1N=NC2=C1C=CC=C2.CCN=C=NCCCN(C)C>ClC=1C=C(C=NC1OC(C)C)C1=NC(=NO1)C=1C=C2C=NNC2=CC1 | 3 |
CS(=O)(=O)OC1CC(CC1)OC(F)(F)F.FC=1C=C(C=C(C1)O)C1=C(N=C(S1)NS(=O)(=O)C1=CC(=CC=C1)[N+](=O)[O-])C1=CC=C(C=C1)C(F)(F)F>O.CN1C(CCC1)=O.C(=O)([O-])[O-].[Cs+].[Cs+]>FC=1C=C(C=C(C1)OC1CC(CC1)OC(F)(F)F)C1=C(N=C(S1)NS(=O)(=O)C1=CC(=CC=C1)[N+](=O)[O-])C1=CC=C(C=C1)C(F)(F)F | 3 |
[F:1][C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=[O:5].[CH:10](O)([OH:13])[CH2:11][CH3:12].C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1.O>CCCCCC>[F:1][C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH2:4][O:5][CH2:12][CH2:11][CH2:10][OH:13] | 2 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[O:41][C:18]3=[N:19][CH:20]=[C:21]([C:39]#[N:40])[C:22]([NH:23][CH2:24][CH2:25][N:26]4[CH2:31][CH2:30][N:29]([C:32]([O:34][C:35]([CH3:38])([CH3:37])[CH3:36])=[O:33])[CH2:28][CH2:27]4)=[C:17]3[C:16]=2[C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)=[CH:11][CH:10]=1)C1C=CC=CC=1.[H... | 1 |
[H][H].S.[C:4]1(=[O:11])[NH:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5]1.[C:12](#N)C>C1COCC1>[CH3:12][CH:4]1[CH2:5][CH2:6][CH:7]([CH3:8])[O:11]1.[C:4]1(=[O:11])[NH:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5]1 | 1 |
IC1=CC=C(C=C1)OC>[Cu]I.O.C([O-])([O-])=O.[K+].[K+].N.CS(=O)C.N1[C@H](C(=O)O)CCC1>COC1=CC=C(N)C=C1 | 3 |
NC=1SC=CN1.FC=1C=C(C=CC1F)S(=O)(=O)Cl>ClCCl.c1ccncc1>FC=1C=C(C=CC1F)S(=O)(=O)NC=1SC=CN1 | 3 |
C(N)(=O)C1=C(C=C(N=N1)N[C@H]1[C@H](CCCC1)NC(OC(C)(C)C)=O)NC1=NC(=CC(=C1)C)C(C)C>>N[C@@H]1[C@@H](CCCC1)NC1=CC(=C(N=N1)C(=O)N)NC1=NC(=CC(=C1)C)C(C)C | 5 |
C([NH:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=1[O:22][CH2:23][C@H:24]([OH:27])[CH2:25][OH:26])(OCC1C=CC=CC=1)=O>CO.[Pd]>[OH:27][C@H:24]([CH2:25][OH:26])[CH2:23][O:22][C:17]1[CH:18]=[CH:19][CH:20]=[CH:21][C:16]=1[CH2:15][CH2:14][CH2:13][CH2:12][NH2:11] | 1 |
FC1=CC=C(C(=O)CC(=O)C)C=C1>O.CCO[H].Cl.C([O-])([O-])=O.[K+].[K+].C(C)(=O)O.NC(=O)N>FC1=CC=C(C=C1)C1=NC(=NC(=C1)C)O | 3 |
[CH2:1]([N:8]1[C:12]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=2[C:19]2[CH:24]=[CH:23][C:22]([CH2:25][NH:26][C:27]3[C:36]([N+:37]([O-])=O)=[CH:35][CH:34]=[CH:33][C:28]=3[C:29]([O:31][CH3:32])=[O:30])=[CH:21][CH:20]=2)=[N:11][N:10]=[N:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.O.[Sn](Cl)Cl>CO>[CH2:1]([N:8]1[C:12](... | 1 |
[NH2:1][CH2:2][CH2:3][NH:4][C:5](=O)OC(C)(C)C.C(N(C(C)C)CC)(C)C.[Cl:21]C[CH2:23][CH2:24][S:25](Cl)(=[O:27])=[O:26].C(OCC)(=O)C>C1COCC1>[ClH:21].[O:26]=[S:25]1(=[O:27])[CH2:24][CH2:23][CH2:5][N:4]1[CH2:3][CH2:2][NH2:1] | 2 |
[C:1](Cl)([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH:21]1[CH2:25][CH2:24][CH2:23][CH2:22]1.C(N(CC)CC)C>>[C:1]([N:21]1[CH2:25][CH2:24][CH2:23][CH2:22]1)([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([C:8]1[CH:13]=[CH:12][CH:... | 1 |
CN1C(=NC=C1)C1NC=2C=CC=C(C2C(C1C=1N(C=CN1)C)=O)C(=O)OCC>>CN1C(=NC=C1)C1C(C2=NNC(C=3C=CC=C(C23)N1)=O)C=1N(C=CN1)C | 5 |
FC1=CC=C(C=C1)N1N=C(C2=C1N=C(C=C2O)O)OC(C)C>CC#N.c1ccncc1.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC1=CC=C(C=C1)N1N=C(C=2C1=N[C]=C[C]2)OC(C)C | 3 |
[CH2:1]([O:4][C:5]1([CH3:39])[CH2:10][CH2:9][N:8]([C:11]2[N:16]3[CH:17]=[C:18]([C:20]4[CH:25]=[CH:24][CH:23]=[C:22](Br)[CH:21]=4)[N:19]=[C:15]3[C:14]([CH3:27])=[C:13]([CH3:28])[C:12]=2[C@H:29]([O:34][C:35]([CH3:38])([CH3:37])[CH3:36])[C:30]([O:32][CH3:33])=[O:31])[CH2:7][CH2:6]1)[CH:2]=[CH2:3].[F:40][C:41]1[C:42]([O:59... | 1 |
COC(C1=CC=CC=C1)=O>O.NN>C(C1=CC=CC=C1)(=O)NN | 3 |
C(C)OC(=O)C=1C(=C2C(=NC1)N(N=C2)CC)C2=C(C=C(C=C2)F)C>>C(C)(C)(C)OC(NC=1C(=C2C(=NC1)N(N=C2)CC)C2=C(C=C(C=C2)F)C)=O | 5 |
ClCC1=CC=C(COC=2C=C(C=CC2)C2=C(C=NC3=C(C=CC=C23)C(F)(F)F)C(=O)C2=CC=CC=C2)C=C1>ClCCl.C(C)NCC>C(C)N(CC)CC1=CC=C(COC=2C=C(C=CC2)C2=C(C=NC3=C(C=CC=C23)C(F)(F)F)C(=O)C2=CC=CC=C2)C=C1 | 3 |
COC(=O)C=1N=NC(=CC1)Cl.FC=1C(=NC=CC1)C1(CCC1)CN>>FC=1C(=NC=CC1)C1(CCC1)CNC1=CC=C(N=N1)C(=O)OC | 5 |
C(C)(C)(C)OC(=O)N1C(C2=CC=C(C=C2CC1)OCC)C(=O)O.NC=1C=CC(=C(C#N)C1)[Si](C)(C)C>O.C1(=CC=NC=C1)N(C)C.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>C(#N)C=1C=C(C=CC1[Si](C)(C)C)NC(=O)C1N(CCC2=CC(=CC=C12)OCC)C(=O)OC(C)(C)C | 3 |
C(=O)C1=C(\C=C/C2=C(C=CC=C2)NC(OC(C)(C)C)=O)C=CC(=C1)[N+](=O)[O-]>>[N+](=O)([O-])C1=CC2=C(\C=C/C3=C(NC2)C=CC=C3)C=C1 | 5 |
C1(CC1)CN1N=C(C(=C1N(C(OC(C)(C)C)=O)C1=NC=NC(=C1)N1N=C(C(=C1C)[N+](=O)[O-])C)C)C1=CC=C(C=C1)F>C1CCCO1.CCO[H].O.O.[Pd].[HH]>NC=1C(=NN(C1C)C1=CC(=NC=N1)N(C(OC(C)(C)C)=O)C1=C(C(=NN1CC1CC1)C1=CC=C(C=C1)F)C)C | 3 |
Cl.ClCCN1CCOCC1.ClC=1C=CC(NN1)=O>CC#N.N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC=1C=CC(N(N1)CCN1CCOCC1)=O | 3 |
C(OC([N:8]1[CH2:13][CH:12]=[C:11]([C:14]2[CH:19]=[CH:18][C:17]([C:20]3[O:24][C:23]([NH:25][C:26]4[CH:31]=[CH:30][CH:29]=[C:28]([Cl:32])[CH:27]=4)=[N:22][CH:21]=3)=[CH:16][CH:15]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.Cl>CO.O1CCOCC1>[Cl:32][C:28]1[CH:27]=[C:26]([NH:25][C:23]2[O:24][C:20]([C:17]3[CH:18]=[CH:19][C:14]([C:11]4[CH2:... | 1 |
[CH2:1]([C:3]1[N:4]([CH:25]2[CH2:28][N:27](C(OC(C)(C)C)=O)[CH2:26]2)[N:5]=[C:6]2[C:11](=[O:12])[NH:10][C:9]([C:13]3[C:14]([O:21][CH2:22][CH2:23][CH3:24])=[N:15][CH:16]=[C:17](C#C)[CH:18]=3)=[N:8][C:7]=12)[CH3:2].[CH3:36][C:37](C)=[O:38]>S(=O)(=O)(O)O>[C:37]([C:17]1[CH:18]=[C:13]([C:9]2[NH:10][C:11](=[O:12])[C:6]3[C:7](... | 1 |
[Cl:1][C:2]1[C:12]2[CH:11]=[CH:10][C:9]3[CH:13]=[CH:14][CH:15]=[CH:16][C:8]=3[C:7](=[CH2:17])[C:6]=2[CH:5]=[CH:4][CH:3]=1.C12BC(CCC1)CCC2.[O:27]1CCCC1>>[Cl:1][C:2]1[C:12]2[CH:11]=[CH:10][C:9]3[CH:13]=[CH:14][CH:15]=[CH:16][C:8]=3[CH:7]([CH2:17][OH:27])[C:6]=2[CH:5]=[CH:4][CH:3]=1 | 1 |
[NH2:1][C:2]1[S:3][CH:4]=[C:5](/[C:7](=[N:26]/[O:27][C:28]([C:41]2[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=2)([C:35]2[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=2)[C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)/[C:8]([NH:10][CH:11]2[C:24](=[O:25])[N:13]3[C:14]([C:21]([OH:23])=[O:22])=[C:15](/[CH:18]=[CH:19]\[CH3:20])[CH2:16][S:... | 1 |
Br[CH2:2][CH2:3][C:4]([NH:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]2[CH2:18][CH2:17][CH:16]([NH:19][C:20](=[O:23])[CH2:21][CH3:22])[CH2:15][CH2:14]2)=[CH:9][CH:8]=1)=[O:5].[Cl-].[Al+3].[Cl-].[Cl-]>C(=S)=S>[CH3:22][CH2:21][C:20]([NH:19][CH:16]1[CH2:17][CH2:18][N:13]([C:10]2[CH:9]=[C:8]3[C:7](=[CH:12][CH:11]=2)[NH:6][C:4](=[O... | 1 |
C(OC([NH:8][C:9]1[S:13][N:12]=[C:11]([CH2:14][C:15]([NH:17][C@@H:18]2[C:34](=[O:35])[N:20]3[C:21]([C:31]([OH:33])=[S:32])=[C:22]([C:25]4[S:26][C:27]([CH3:30])=[N:28][N:29]=4)[CH2:23][S:24][C@H:19]23)=[O:16])[N:10]=1)=O)(C)(C)C.FC(F)(F)C(O)=O.C(OC(C)C)(C)C>ClCCl>[NH2:8][C:9]1[S:13][N:12]=[C:11]([CH2:14][C:15]([NH:17][C@... | 1 |
FC=1C=C(C=CC1)C1CCC2(OCCO2)CC1>C1(=CC=CC=C1)C.C(=O)O>FC=1C=C(C=CC1)C1CCC(CC1)=O | 3 |
C1(=CC=CC=C1)CN1CCC(CC1)=O.BrC=1C=C(C=C(C1)C)C>>C(C1=CC=CC=C1)N1CCC(CC1)(O)C1=CC(=CC(=C1)C)C | 5 |
S(Cl)(Cl)=O.[OH:5][C@@:6]([C@H:11]1[O:16][CH2:15][CH2:14][N:13]([C:17]2[CH:21]=[CH:20][N:19]([C:22]3[CH:27]=[CH:26][N:25]=[C:24]([O:28][CH3:29])[CH:23]=3)[N:18]=2)[C:12]1=[O:30])([CH3:10])[C:7]([OH:9])=O.[NH2:31][C:32]1[CH:33]=[C:34]2[O:40][N:39]=[C:38]([N:41]3[C:49](=[O:50])[C:48]4[C:43](=[CH:44][CH:45]=[CH:46][CH:47]... | 2 |
IC1=CN(C=2N=CN(C(C21)=O)C)CC(=O)OC>C1CCCO1.Cl.O[Li].O>IC1=CN(C=2N=CN(C(C21)=O)C)CC(=O)O | 3 |
BrCC(=O)Br.NC=1C(=NC(=CC1OCC(F)(F)F)C)OCCOC>ClCCl.CN(C1=CC=CC=C1)C>BrCC(=O)NC=1C(=NC(=CC1OCC(F)(F)F)C)OCCOC | 3 |
C1(=CC=CC=C1)C=O.C#CCCCC>C1CCCO1.CC[Mg+].[Br-]>C1(=CC=CC=C1)C(C#CCCCC)O | 3 |
FC1=CC=C(C=C1)[N+](=O)[O-].CC1(CC(CC(C1)(C)C)O)C>N(C)(C)C=O.[H-].[Na+]>CC1(CC(CC(C1)(C)C)OC1=CC=C(C=C1)[N+](=O)[O-])C | 3 |
[CH3:1][C:2]1[CH2:7][CH:6]=[CH:5][CH2:4][CH:3]=1.Cl[C:9](=[CH2:12])[C:10]#N.[C:13]1([CH:20]=[CH:19][C:17]([OH:18])=[CH:16][CH:15]=1)[OH:14]>>[CH3:1][C:2]12[CH2:12][CH2:9][CH:5]([CH:6]=[CH:7]1)[C:4](=[O:14])[CH2:3]2.[CH3:1][C:19]12[CH2:10][CH2:9][CH:15]([CH:13]=[CH:20]1)[CH2:16][C:17]2=[O:18] | 1 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NC=C(C=C1C#N)Br>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CN(C(C)=O)C.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C(#N)C=1C(=NC=C(C1)B1OC(C(O1)(C)C)(C)C)N1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[CH2:1]([O:3][C:4]([CH2:6][C:7]1[CH:8]=[C:9]2[C:13](=[CH:14][CH:15]=1)[CH2:12][CH:11]([CH2:16]C(O)=O)[CH2:10]2)=[O:5])[CH3:2].C([N:22]([CH2:25]C)CC)C.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:34])C=CC=CC=1.[CH2:44]([OH:51])[C:45]1[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=1>C1(C)C=CC=CC=1>[CH2:1]([O:3][C:4](=[O:5])[CH2:6][C:7]1[CH:... | 1 |
Cl.FC1C=C(C=CC=1)CN1C=C(C2C3C(=NC=C(C4C=CC(C5CCNCC5)=CC=4)C=3)N(S(C3C=CC(C)=CC=3)(=O)=O)C=2)C=N1.[F:46][C:47]1[CH:48]=[C:49]([CH:93]=[CH:94][CH:95]=1)[CH2:50][N:51]1[CH:55]=[C:54]([C:56]2[C:64]3[C:59](=[N:60][CH:61]=[C:62]([C:65]4[CH:70]=[CH:69][C:68]([N:71]5[CH2:76][CH2:75][N:74]([CH2:77][C@@H:78]([OH:80])[CH3:79])[CH... | 1 |
BrC=1C=2N(C=C(C1)OCC(C)(C)O)N=CC2C#N.ClC1=C(C(=O)NC2(CCN(CC2)C2=NC=C(N=C2)B2OC(C(O2)(C)C)(C)C)C)C(=CC=C1)C>O.C(=O)(C(F)(F)F)O.O1CCOCC1.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].C(=O)([O-])[O-].[Cs+].[Cs+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(... | 3 |
C(C)OC(=O)N1CCC2=C(CC1)C(=C(S2)C(C(F)(F)F)=O)Br>>C(C)OC(=O)N1CCC2=C(CC1)C(=C(S2)CC(F)(F)F)Br | 5 |
C(=O)=O.C(C#C)OC>O.C1CCCO1.CO[H].C(CCC)[Li].CCCCCC>COCC#CC(=O)O | 3 |
NC=1C=C(C=CC1)B(O)O.BrC1=CC=C(C=C1)[C@@]12OC3=C([C@@]1([C@@H](C[C@H]2C2=CC=CC=C2)O)O)C(=CC(=C3)OCC)OCC>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>NC=1C=C(C=CC1)C1=CC=C(C=C1)[C@@]12OC3=C([C@... | 3 |
[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OC1=NC(=CC(=C1CC1=CC=C(C=C1)CCOCOC)C)C>>[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OC1=NC(=CC(=C1CC1=CC=C(C=C1)CCO)C)C | 5 |
[N:1]1([C:7](=[O:9])[CH3:8])[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.Br[CH2:11][C:12]#[CH:13].C(=O)([O-])[O-].[K+].[K+]>CC(=O)CC>[CH2:13]([N:4]1[CH2:5][CH2:6][N:1]([C:7](=[O:9])[CH3:8])[CH2:2][CH2:3]1)[C:12]#[CH:11] | 2 |
C[Si](C)(C)C#CC1=CC=C(C=C1)C#CC1=CC(=CC(=C1)OC)OC>>C(#C)C1=CC=C(C=C1)C#CC1=CC(=CC(=C1)OC)OC | 5 |
Cl[CH2:2][CH2:3][O:4][C:5]1[C:13]2[C:8](=[N:9][CH:10]=[N:11][C:12]=2[NH:14][C:15]2[CH:20]=[CH:19][C:18]([O:21][C:22]3[CH:23]=[N:24][C:25]([CH3:28])=[CH:26][CH:27]=3)=[C:17]([Cl:29])[CH:16]=2)[NH:7][N:6]=1.[CH:30]1([N:33]2[CH2:38][CH2:37][NH:36][CH2:35][CH2:34]2)[CH2:32][CH2:31]1>>[Cl:29][C:17]1[CH:16]=[C:15]([NH:14][C:... | 1 |
[OH-].[Na+].[Cl:3][C:4]1[C:12]2[S:11]C(N)=[N:9][C:8]=2[C:7]([CH3:14])=[CH:6][CH:5]=1>C(O)CO>[NH2:9][C:8]1[C:7]([CH3:14])=[CH:6][CH:5]=[C:4]([Cl:3])[C:12]=1[SH:11] | 1 |
ClC(=O)OCC1=CC=CC=C1.N1[C@H](C(=O)O)CCC1>O.[OH-].[Na+]>N1([C@H](C(=O)O)CCC1)C(=O)OCC1=CC=CC=C1 | 3 |
C1=CC=C(C=C1)[C@@H](CO)N.COC=1C=C2C=C(C(NC2=CC1OC)=O)C(=O)NC=1C=C(C(=O)O)C=CC1C>>OC[C@H](C1=CC=CC=C1)NC(=O)C=1C=CC(=C(C1)NC(=O)C=1C(NC2=CC(=C(C=C2C1)OC)OC)=O)C | 5 |
C(=O)[C@H](C[C@H]1C(NCC1)=O)NC(=O)[C@H](CC(C)C)NC(=O)C=1NC2=CC=CC(=C2C1)OC>O.[OH-].[Na+].N.[Cl-].[NH4+].[C-]#N.[K+]>NC([C@H](C[C@H]1C(NCC1)=O)NC(=O)[C@H](CC(C)C)NC(=O)C=1NC2=CC=CC(=C2C1)OC)C#N | 3 |
[CH2:1]([N:8]1[C:16]2[CH:15]=[CH:14][CH:13]=[C:12]([NH2:17])[C:11]=2[CH:10]=[N:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Br:18]N1C(=O)CCC1=O>CN(C=O)C.O>[CH2:1]([N:8]1[C:16]2[CH:15]=[CH:14][C:13]([Br:18])=[C:12]([NH2:17])[C:11]=2[CH:10]=[N:9]1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[C:4]([Cl:9])[C:3]=1[C:10]1[C:18]2[O:17][CH:16]([CH2:19][NH2:20])[CH2:15][C:14]=2[CH:13]=[CH:12][CH:11]=1.C(N(C(C)C)CC)(C)C.Cl[C:31]([O:33][CH2:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)=[O:32]>>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[C:4]([Cl:9])[C:3]=1[C:10]1[C:18]2[O:17... | 1 |
CC=1C(=NC=CC1)CO.COC1=CC=C(CN(C2=NC(=C(C=3N2N=C(N3)Br)C3=NC=NC=C3)C=3C=C(C#N)C=CC3)CC3=CC=C(C=C3)OC)C=C1>C(=O)(C(F)(F)F)O.O1CCOCC1.[H-].[Na+]>NC1=NC(=C(C=2N1N=C(N2)OCC2=NC=CC=C2C)C2=NC=NC=C2)C=2C=C(C#N)C=CC2 | 3 |
C(C)(=O)O[C@@H](CCCCN1C(N(C=2N3C(=NC2C1=O)NCC3)C)=O)C>>O[C@@H](CCCCN1C(N(C=2N3C(=NC2C1=O)NCC3)C)=O)C | 5 |
C(C#C)(=O)OCC.BrC(Br)N=NC1=C(C=C(C=C1)F)I>N(C)(C)C=O.ClCCl.CCN(CC)CC>BrC1=NN(C(=C1)C(=O)OCC)C1=C(C=C(C=C1)F)I | 3 |
C(C)(C)(C)[Si](C)(C)Cl.O(C1=CC=CC=C1)CC(=O)NC=1C=2N=CN([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2N=CN1>c1ccncc1.C(O)([O-])=O.[Na+]>[Si](C)(C)(C(C)(C)C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC=2C(NC(COC3=CC=CC=C3)=O)=NC=NC12)O)O | 3 |
COC(CC=1SC(=CC1)C1=C(C=CC=C1)NC(=O)C=1C=NC=C(C1)C1=C(C=C(C=C1)OC)OC)=O>>OC1=C(C=CC(=C1)O)C=1C=C(C=NC1)C(=O)NC1=C(C=CC=C1)C1=CC=C(S1)CC(=O)O.COC(CC=1SC(=CC1)C1=C(C=CC=C1)NC(=O)C=1C=NC=C(C1)C1=C(C=C(C=C1)O)O)=O | 5 |
C(=O)C1=CC=C(C=C1)B(O)O.C12(CC3CC(CC(C1)C3)C2)C=2C=C(C=C3C2OCO3)Br>O.C([O-])([O-])=O.[K+].[K+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C12(CC3CC(CC(C1)C3)C2)C=2C=C(C=C3C2OCO3)C3=CC=C(C=O)C=C3 | 3 |
[NH2:1][C:2]1[N:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7](Br)[CH:8]=2)[N:3]=1.[CH3:13][N:14]1[CH2:19][CH2:18][N:17]([CH2:20][C:21]2[CH:45]=[CH:44][C:24]([C:25]([NH:27][C:28]3[CH:33]=[CH:32][C:31]([CH3:34])=[C:30](B4OC(C)(C)C(C)(C)O4)[CH:29]=3)=[O:26])=[CH:23][C:22]=2[C:46]([F:49])([F:48])[F:47])[CH2:16][CH2:15]1.C(=O)... | 2 |
BrC=1C(=CC2=C(N(CC(N(S2(=O)=O)CC2=CC=C(C=C2)OC)(CC)CCCC)C2=CC=CC=C2)C1)O>CO[H].C[O-].[Na+].[Cu]Br>C(CCC)C1(N(S(C2=C(N(C1)C1=CC=CC=C1)C=C(C(=C2)O)OC)(=O)=O)CC2=CC=C(C=C2)OC)CC | 3 |
BrC=1C=C(C(=[N+](C1)[O-])C(=O)OCC)Cl>N(C)(C)C=O.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>BrC1=CC(=C(NC1=O)C(=O)OCC)Cl | 3 |
CI.BrC=1C=C(C(=C(C1)O)F)F>C([O-])([O-])=O.[K+].[K+].CC(=O)C>BrC=1C=C(C(=C(C1)F)F)OC | 3 |
[CH2:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH2:4][CH2:3][N:2]1[C:11]([O:13][C@H:14]1[CH2:18][C@@H:17]([C:19](=[O:40])[NH:20][C@@H:21]([C:36]([CH3:39])([CH3:38])[CH3:37])[C:22]([NH:24][C@@H:25]([CH:30]2[CH2:35][CH2:34][CH2:33][CH2:32][CH2:31]2)[C:26]([NH:28][CH3:29])=[O:27])=[O:23])[N:16](CC)[CH2:15]1)=[O:12].C(... | 1 |
C(C=C)N1CCN(CC1)C=1C=NC(=CC1)[N+](=O)[O-]>CO[H].O.O.[Sn](Cl)Cl>C(C=C)N1CCN(CC1)C=1C=CC(=NC1)N | 3 |
COCCOC(=O)/N=N/C(=O)OCCOC.C(C)SC=1C(=NC=CC1)C(=O)NC=1C(=NC=C(C1)S(=O)C(F)(F)F)O>>C(C)SC=1C(=NC=CC1)C=1OC2=NC=C(C=C2N1)S(=O)C(F)(F)F | 5 |
Br[C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[O:10])=[CH:4][CH:3]=1.[C:19]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])(=[O:22])[CH:20]=[CH2:21].C(N(CC)CC)C>CN(C=O)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>[CH3:25... | 1 |
[N+:1]([C:4]1[C:5]([N:10]2[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)=[N:6][CH:7]=[CH:8][CH:9]=1)([O-:3])=[O:2].N1C=CC=CC=1.[CH2:22]([O:29][C:30](Cl)=[O:31])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1.C(=O)(O)[O-].[Na+]>C(Cl)Cl>[CH2:22]([O:29][C:30]([N:13]1[CH2:12][CH2:11][N:10]([C:5]2[C:4]([N+:1]([O-:3])=[O:2])=[CH:9... | 1 |
[Li]CCCC.[CH3:6][Si:7]([CH3:14])([CH3:13])[C:8]1[S:9][CH:10]=[CH:11][N:12]=1.[CH2:15]([Sn:19](Cl)([CH2:24][CH2:25][CH2:26][CH3:27])[CH2:20][CH2:21][CH2:22][CH3:23])[CH2:16][CH2:17][CH3:18]>CCOCC>[CH2:24]([Sn:19]([CH2:15][CH2:16][CH2:17][CH3:18])([CH2:20][CH2:21][CH2:22][CH3:23])[C:10]1[S:9][C:8]([Si:7]([CH3:14])([CH3:1... | 1 |
C(N1CC[CH2:6][CH:5](CCN2C(OC)=NC3C2=NC(O[C@@H](C)CCC)=NC=3N)[CH2:4]1)C.[CH3:29][C@H:30]([O:34][C:35]1[N:43]=[C:42]2[C:38]([N:39]=[C:40]([O:53][CH3:54])[N:41]2[CH2:44][CH2:45][CH2:46][CH:47]2[CH2:52][CH2:51][NH:50][CH2:49][CH2:48]2)=[C:37]([NH2:55])[N:36]=1)[CH2:31][CH2:32][CH3:33].IC(C)C>>[CH3:29][C@H:30]([O:34][C:35]1... | 1 |
ClC(C(=O)Cl)(Cl)Cl.NC1=C(C=CC=C1)C(=O)C1=CC=C(C=C1)Cl>>ClC(C(=O)NC1=C(C=CC=C1)C(C1=CC=C(C=C1)Cl)=O)(Cl)Cl | 5 |
CN.NC1=C(C(NC(N1C1CC1)=O)=O)Br>Cl>NC1=C(C(NC(N1C1CC1)=O)=O)NC | 3 |
C([N:3]([C:9]1[CH:14]=[C:13]([C:15]#[N:16])[C:12]([Cl:17])=[C:11]([NH2:18])[C:10]=1[Cl:19])[C:4](=[O:8])[C:5]([O-:7])=[O:6])C.C(Cl)Cl.[OH-].[Na+].[Na]>O>[NH2:18][C:11]1[C:10]([Cl:19])=[C:9]([NH:3][C:4](=[O:8])[C:5]([OH:7])=[O:6])[CH:14]=[C:13]([C:15]#[N:16])[C:12]=1[Cl:17] | 1 |
C(C1=CC=CC=C1)S(=O)(=O)Cl.C(C)(=O)OC1=CC=C(C=C1)C=1N=C(C(=NC1)N)CC1=CC=CC=C1>ClCCl.CCN(CC)CC>C(C)(=O)OC1=CC=C(C=C1)C=1N=C(C(=NC1)N(S(=O)(=O)CC1=CC=CC=C1)S(=O)(=O)CC1=CC=CC=C1)CC1=CC=CC=C1 | 3 |
[CH2:1]([NH:8][C:9]1[CH:16]=[CH:15][C:12]([C:13]#[N:14])=[CH:11][N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>[Pd].C(O)C>[CH2:1]([NH:8][C:9]1[N:10]=[CH:11][C:12]([CH2:13][NH2:14])=[CH:15][CH:16]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
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