smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
FC1=C(CC=2C=3N(C=C(N2)C#N)C=CN3)C=C(C(=C1)C)F>CC#N.O.C(C)OCC.CO[H].C[O-].[Na+].[Cl-].[NH4+].C(O)([O-])=O.[Na+]>FC1=C(CC=2C=3N(C=C(N2)C(N)=N)C=CN3)C=C(C(=C1)C)F | 3 |
[CH2:1]([N:3]1[CH2:8][CH2:7][N:6]([S:9]([NH2:12])(=[O:11])=[O:10])[CH2:5][CH2:4]1)[CH3:2].C1(P(C2CCCCC2)C2C=CC=CC=2C2C(C(C)C)=CC(C(C)C)=CC=2C(C)C)CCCCC1.C(=O)([O-])[O-].[Cs+].[Cs+].[CH2:53]([O:55][C:56](=[O:77])[C@H:57]([O:59][C:60]1[CH:65]=[C:64](Cl)[N:63]=[C:62]([S:67][CH2:68][C:69]2[CH:74]=[CH:73][CH:72]=[C:71]([F:7... | 1 |
CO[C:3](=[O:14])[CH2:4][C:5]1[S:9][CH:8]=[N:7][C:6]=1[C:10]([O:12][CH3:13])=[O:11].N1C(C)=CC=CC=1C.C(Cl)Cl.O([Si:34]([CH:41]([CH3:43])[CH3:42])([CH:38]([CH3:40])[CH3:39])[CH:35]([CH3:37])[CH3:36])S(C(F)(F)F)(=O)=O>>[CH:35]([Si:34]([CH:41]([CH3:43])[CH3:42])([CH:38]([CH3:40])[CH3:39])[O:14][CH2:3][CH2:4][C:5]1[S:9][CH:8... | 2 |
BrC=1C(=C(C=CC1)C1=NOC(=N1)C=1C=C(C(=NC1)OC(C)C)Cl)C>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC=1C=C(C=NC1OC(C)C)C1=NC(=NO1)C=1C(=C(C=CC1)CCCC(=O)OCC)C | 3 |
ClC=1C=C(C=CC1)N1CCNCC1.CC=1C=C(N(N1)C1=CC=CC=C1)C=O>>ClC=1C=C(C=CC1)N1CCN(CC1)CC=1N(N=C(C1)C)C1=CC=CC=C1 | 5 |
N[C@@H](CN1N=C(C=C1)C1=CC(=C(C#N)C=C1)Cl)C.CNC=1SC=C(N1)C(=O)O>>ClC=1C=C(C=CC1C#N)C1=NN(C=C1)C[C@@H](C)NC(=O)C=1N=C(SC1)NC | 3 |
[C:1]([NH:5][C:6]([C:8]1[C:16]2[C:11](=[N:12][CH:13]=[C:14]([C:17]3[C:25]4[C:20](=[CH:21][CH:22]=[C:23]([O:26][CH:27]([F:29])[F:28])[CH:24]=4)[NH:19][N:18]=3)[N:15]=2)[N:10]([CH2:30][O:31][CH2:32][CH2:33][Si:34]([CH3:37])([CH3:36])[CH3:35])[CH:9]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].I[CH2:39][CH:40]1[CH2:43][N:42]([C:44]... | 1 |
[B-](F)(F)(F)F.CCOC(=O)C(=NOC(=[N+](C)C)N(C)C)C#N.O=C1N(N=C(O1)[C@@H]1[C@@H](C1)C(=O)O)C1=CC=CC=C1>>C1(=CC=CC=C1)N1C(OC(=N1)[C@H]1[C@H](C1)C(=O)N1CCCCC1)=O | 5 |
CC1=NOC(=C1N)C.ClC1=NC2=C(N1CCCC(=O)OCC)C(=CC=C2Cl)C(CC)CC>>ClC1=CC=C(C=2N(C(=NC21)NC=2C(=NOC2C)C)CCCC(=O)OCC)C(CC)CC | 5 |
[CH2:1]([N:3]([CH2:30][CH3:31])[CH2:4][CH2:5][O:6][C:7]1[CH:19]=[CH:18][CH:17]=[C:16]2[C:8]=1[C:9]1[C:10]([O:28][CH3:29])=[CH:11][C:12]([O:24][CH2:25][CH2:26][CH3:27])=[C:13]([N+:21]([O-])=O)[C:14]=1[C:15]2=[O:20])[CH3:2].O.C(=O)(O)[O-].[Na+]>C(O)C.C(OCC)C>[NH2:21][C:13]1[C:14]2[C:15](=[O:20])[C:16]3[C:8](=[C:7]([O:6][... | 1 |
COC(C1=CC(=C(C=C1)F)[N+](=O)[O-])=O.SC1=C(C(=O)OC)C=C(C=C1)C>>COC(=O)C1=CC(=C(C=C1)SC1=C(C(=O)OC)C=C(C=C1)C)[N+](=O)[O-] | 5 |
[OH:1][CH:2]1[CH2:7][CH2:6][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:4][CH2:3]1.[CH3:15][S:16](Cl)(=[O:18])=[O:17].CCN(CC)CC>ClCCl>[CH3:15][S:16]([O:1][CH:2]1[CH2:3][CH2:4][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:6][CH2:7]1)(=[O:18])=[O:17] | 2 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][N:6]=[C:5]2[CH3:11].[H-].[Na+].Cl[CH2:15][O:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>CN(C=O)C>[CH2:17]([O:16][CH2:15][N:7]1[C:8]2[C:4](=[CH:3][C:2]([Br:1])=[CH:10][CH:9]=2)[C:5]([CH3:11])=[N:6]1)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1 | 1 |
C(C)(C)(C)[Si](C)(C)OC1=CC(=C(C=C1)F)C>>BrCC=1C=C(O[Si](C)(C)C(C)(C)C)C=CC1F | 5 |
C=1(C(=CC=CC1)S(=O)(=O)Cl)C.ClC=1C=C(C=CC1)C(C#N)C[C@@H](CCOCC1=CC=CC=C1)O>C(Cl)(Cl)(Cl)[H].C1(=CC=NC=C1)N(C)C.c1ccncc1>CC1=CC=C(C=C1)S(=O)(=O)O[C@@H](CC(C#N)C1=CC(=CC=C1)Cl)CCOCC1=CC=CC=C1 | 3 |
[F:1][C:2]1[CH:18]=[CH:17][C:5]([C:6]([N:8]2[CH2:13][CH2:12][CH2:11][C@H:10]([C:14]([NH2:16])=[O:15])[CH2:9]2)=[O:7])=[CH:4][CH:3]=1.[F:19][C:20]1[CH:29]=[CH:28][CH:27]=[CH:26][C:21]=1[C:22](=O)[CH2:23]Br.C(OCC)(=O)C>CN1CCCC1=O>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:6]([N:8]2[CH2:13][CH2:12][CH2:11][C@H:10]([C:14]3[O:15][CH:... | 2 |
C(C1=CC=CC=C1)SC1=CC=C(C(=N1)C)[C@H]1[C@@H](C1)C(=O)OCC>CCO[H].Cl.[OH-].[Na+]>C(C1=CC=CC=C1)SC1=CC=C(C(=N1)C)[C@H]1[C@@H](C1)C(=O)O | 3 |
N1CCNCC1.FC=1C=C(C=C(C1F)F)[N+](=O)[O-]>>FC1=C(C(=CC(=C1)[N+](=O)[O-])F)N1CCNCC1 | 5 |
C(C)(C)(C)OC(=O)NC1=C(C=CC(=N1)NC1CN(CCC1)C(=O)OC(C)(C)C)C(C(F)(F)F)=O>>Cl.NC1=NC(=CC=C1C(C(F)(F)F)=O)NC1CNCCC1 | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[C:7]([CH2:9][N:10]2[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]2)[CH:6]=[CH:5][C:4]=1[NH:16][C:17]1[N:22]=[CH:21][C:20]2=[CH:23][CH:24]=[C:25]([C:26]3[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=3[N:32]([CH3:37])[S:33]([CH3:36])(=[O:35])=[O:34])[N:19]2[N:18]=1.[CH3:38][O:39][CH2:40][C@H:41]1[CH2:43][O:42]1... | 1 |
ClC=1C=NC=C(C1N1CCC(CC1)C(=O)OCC)Cl.Cl.NCCOC1=C(C=CC(=C1)C#N)CCC(=O)OCC>N(C)(C)C=O.CCN(CC)CC.C(C)(=O)OCC.O1CCOCC1.[Cl-].ClC=1N(CC[N+]1C)C>C(#N)C1=CC(=C(C=C1)CCC(=O)OCC)OCCNC(=O)C1CCN(CC1)C1=C(C=NC=C1Cl)Cl | 3 |
C(C1=CC=CC=C1)[C@@H]1N(C(OC1)=O)C([C@@H]([C@H](C1=C(C2=C(N(N=N2)CC)C=C1)C)C1=CC(=C(C=C1)C)CN1CC(OC2=C(C1)C=NC=C2)(C)C)C)=O>O(O[H])[H].O.C1CCCO1.C(C)OCC.Cl.[OH-].[Li+]>ClC1=CC(=C(C2=C1N(N=N2)CC)C)[C@@H]([C@H](C(=O)O)C)C2=CC(=C(C=C2)C)CN2CC(OC1=C(C2)C=NC=C1)(C)C | 3 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([CH2:10][C:11]3[S:12][CH:13]=[CH:14][N:15]=3)=[CH:9][C:4]=2[CH:3]=[CH:2]1.[Li]CCCC.[B:21](OC(C)C)([O:26]C(C)C)[O:22]C(C)C>C1COCC1>[S:12]1[CH:13]=[CH:14][N:15]=[C:11]1[CH2:10][C:8]1[CH:7]=[CH:6][C:5]2[O:1][C:2]([B:21]([OH:26])[OH:22])=[CH:3][C:4]=2[CH:9]=1 | 1 |
C(=O)(O)CSC1=C(N(C2=CC=C(C=C12)O)CC1=CC=C(C=C1)Cl)CC(C(=O)OC)(C)C>O.C1CCCO1.B>ClC1=CC=C(CN2C(=C(C3=CC(=CC=C23)O)SCCO)CC(C(=O)OC)(C)C)C=C1 | 3 |
CN.N1C=C(C2=CC=CC=C12)CCC(=O)O>CC#N.C(=O)(C(F)(F)F)O.c1ccncc1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>N1C=C(C2=CC=CC=C12)CCC(=O)NC | 3 |
[NH:1]1[CH2:6][CH2:5][CH2:4][CH2:3][C@@H:2]1[C:7]([NH:9][C@H:10]([C:12]1[CH:21]=[CH:20][C:15]([C:16]([O:18][CH3:19])=[O:17])=[CH:14][CH:13]=1)[CH3:11])=[O:8].[F:22][C:23]1[CH:24]=[C:25]([CH:28]=[CH:29][CH:30]=1)[CH2:26]Br.C([O-])([O-])=O.[Na+].[Na+]>>[F:22][C:23]1[CH:24]=[C:25]([CH:28]=[CH:29][CH:30]=1)[CH2:26][N:1]1[C... | 1 |
O=C1O[C@H]2[C@@H](N1)CS[C@H](C2)CCCC(=O)OCC(CO)(C)CO>CC#N.CO[H].[OH-].[Li+]>O=C1O[C@H]2[C@@H](N1)CS[C@H](C2)CCCC(=O)O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:16]2[C:11](=[C:12]([N:17]3[CH:21]=[CH:20][NH:19][C:18]3=[O:22])[CH:13]=[CH:14][CH:15]=2)[CH:10]=[N:9]1.[H-].[Na+].Br[CH2:26][C:27]([NH2:29])=[O:28]>CN(C)C=O>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:16]2[C:11](=[C:12]([N:17]3[CH:21]=[CH:20][N:19]([CH2:26][... | 2 |
Cl.[O:2]1[C:6]2[CH2:7][CH2:8][NH:9][CH2:10][CH2:11][C:5]=2[CH:4]=[CH:3]1.[C:12]([C:20]1[CH:28]=[CH:27][C:23]([C:24](O)=[O:25])=[CH:22][CH:21]=1)(=[O:19])[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.C(N(CC)CC)C.C(P(=O)(OCC)OCC)#N.[OH-].[Na+]>ClCCl>[C:12]([C:20]1[CH:21]=[CH:22][C:23]([C:24]([N:9]2[CH2:10][CH2:11][C:5]3... | 1 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C1CC1>Cl.O1CCOCC1>C1(CC1)N1CCNCC1 | 3 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C1(=CC=CC=C1)C(C=O)C1=CC=CC=C1>>C1(=CC=CC=C1)C(C=C)C1=CC=CC=C1 | 5 |
[C:1]([C:3]1[CH:12]=[CH:11][CH:10]=[C:9]2[C:4]=1[CH:5]=[CH:6][CH:7]=[C:8]2[C:13]([O:15]C)=O)#N.CC(C[AlH]CC(C)C)C.Cl.C1C[O:30]CC1>>[OH:15][CH2:13][C:8]1[CH:7]=[CH:6][CH:5]=[C:4]2[C:9]=1[CH:10]=[CH:11][CH:12]=[C:3]2[CH:1]=[O:30] | 1 |
O=C1N(CCC(N1)=O)C1=CC=C(C=C1)N1CCC(CC1)C=O.Cl.C(C)(C)(C)C1=NOC(=N1)C(=O)N[C@H](C)C1=C(C=C(C=C1)C1=NNC2=NC=C(C=C21)C2=NC=C(C=C2)C2(CCNCC2)F)C>CO[H].ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].C(C)(=O)[O-].[Na+]>C(C)(C)(C)C1=NOC(=N1)C(=O)N[C@H](C)C1=C(C=C(C=C1)C1=NNC2=NC=C(C=C21)C2=NC=C(C=C2)C2(CCN(CC2)CC2CCN(CC2)C2=CC=C(... | 3 |
NC1=NC=C(C(=O)O)C=C1C#CC1=CC(=CC=C1)NC(=O)C=1OC=CC1C.C[S@@](=O)(=N)CCCCC(=O)OC>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>NC1=C(C=C(C=N1)C(=O)N=[S@](=O)(C)CCCCC(=O)OC)C#CC1=CC(=CC=C1)NC(C1=CC(=C(C=C1)OC)OC)=O | 3 |
C(C)(C)(C)OC(=O)NCC(=O)O.CC1(CC(C=2C(=NN(C2C1)C1=CC(=C(C(=O)N)C=C1)N[C@@H]1[C@H](CCC1)O)C(F)(F)F)=O)C>C1(=CC=NC=C1)N(C)C.ClCCl.Cl.C(C)N=C=NCCCN(C)C>C(C)(C)(C)OC(=O)NCC(=O)O[C@@H]1[C@H](CCC1)NC1=C(C=CC(=C1)N1N=C(C=2C(CC(CC12)(C)C)=O)C(F)(F)F)C(N)=O | 3 |
N(=N\C(C#N)(C)C)/C(C#N)(C)C.ClC=1C(=C(C(=O)OC)C=C(C1)C#N)C>C(Cl)(Cl)(Cl)[H].BrN1C(CCC1=O)=O>BrCC1=C(C(=O)OC)C=C(C=C1Cl)C#N | 3 |
Cl.[NH2:2][C@H:3]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([C:13]3[CH:18]=[CH:17][C:16]([C:19]([N:21]4[CH2:26][CH2:25][O:24][CH2:23][CH2:22]4)=[O:20])=[CH:15][N:14]=3)[CH:11]=2)[N:6]([C:27](=[O:29])[CH3:28])[C@@H:5]([CH3:30])[CH2:4]1.Cl[C:32]1[CH:37]=[N:36][CH:35]=[CH:34][N:33]=1.C1(P(C2CCCCC2)C2C=CC=CC=2C2C(N(C)C)=CC=CC=2)CC... | 1 |
COC(CCC1=NN(C(=C1)C)C(C1=CC=CC(=C1)Cl)OCC1=CC=C(C=C1)Cl)=O>>ClC=1C=CC=C(C(N2N=C(C=C2C)CCC(=O)O)OCC2=CC=C(C=C2)Cl)C1 | 5 |
IC1=C(CCC2C(CCCC2(C)C)CO)C=CC=C1>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>IC1=C(CCC2C(CCCC2(C)C)C=O)C=CC=C1 | 3 |
Br[CH:2]1[CH2:6][CH2:5][N:4]([C:7]2[CH:8]=[N:9][N:10]([C:15]3[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][CH:16]=3)[C:11]=2[CH:12]([CH3:14])[CH3:13])[C:3]1=[O:22].[CH3:23][C:24]1[NH:25][CH:26]=[C:27]([C:29]([F:32])([F:31])[F:30])[N:28]=1.C([O-])([O-])=O.[K+].[K+]>CN(C=O)C>[Cl:21][C:18]1[CH:19]=[CH:20][C:15]([N:10]2[C:11]([CH... | 1 |
N1=CC(=CC=C1)[C@H]1OC1.N[C@@H](CC1=CNC2=C(C=CC=C12)OCC(=O)N(CC)CC)C>O.CCO[H]>C(C)N(C(COC=1C=CC=C2C(=CNC12)C[C@@H](C)NC[C@@H](C=1C=NC=CC1)O)=O)CC | 3 |
COC1=CC=C2CCC(CC2=C1)=O>CO[H].S([O-])(O)=O.[Na+]>S(O)(O)=O.COC1=CC=C2CCC(CC2=C1)=O | 3 |
FC(C1=C(C=CC(=C1)[N+](=O)[O-])O)(F)F>>C(C)N(CCOC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F)CC | 5 |
ClC1=C2CC[C@@](C2=CC=C1)(CC(=O)OCC)N(CCC(=O)OCC)C>C1CCCO1.[Cl-].[NH4+].C[Si](C)(C)[N-][Si](C)(C)C.[K+]>ClC1=C2CC[C@]3(CC(C(CN3C)C(=O)OCC)=O)C2=CC=C1 | 3 |
[C:1]([O:5][C:6]([N:8]([C:16]1[C:21]([C:22]2[O:23][C:24]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)=[N:25][N:26]=2)=[N:20][C:19](Br)=[CH:18][N:17]=1)[C:9](=[O:15])[O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:34][S:35]([CH2:38][CH2:39][N:40]1[CH2:45][CH2:44][NH:43][CH2:42][CH2:41]1... | 1 |
Cl.N=C(C)N.FC1=C(C#N)C=CC(=C1)F>>FC1=CC=C2C(=NC(=NC2=C1)C)N | 5 |
[NH:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]([OH:12])=[O:11])=[CH:9][C:4]=2[N:3]=[CH:2]1.C[C:14]1(C)[C:18]2(CS(O)(=O)=O)[C:19](C[CH:15]1[CH2:16]C2)=[O:20]>C1COCC1.O1C=CCCC1>[O:20]1[CH2:19][CH2:18][CH2:14][CH2:15][CH:16]1[N:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]([OH:12])=[O:11])=[CH:9][C:4]=2[N:3]=[CH:2]1 | 1 |
O1N=C(C2C1CCC2)C=2C(=CC(=C(C2)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C)C>[OH-].[Na+].O1CCOCC1>CC1=C(C=C(C(=C1)C)C1=NO[C@H]2[C@@H]1CCC2)NS(=O)(=O)C(F)(F)F | 3 |
[CH2:1]([O:3][C:4]([C:6]1[C:15]2[C:10](=[CH:11][C:12]([O:17][Si:18]([C:21]([CH3:24])([CH3:23])[CH3:22])([CH3:20])[CH3:19])=[C:13]([CH3:16])[CH:14]=2)[C:9]([CH3:26])([CH3:25])[CH2:8][CH:7]=1)=[O:5])[CH3:2]>C(O)C.[Pd].C(OCC)(=O)C>[CH2:1]([O:3][C:4]([CH:6]1[C:15]2[C:10](=[CH:11][C:12]([O:17][Si:18]([C:21]([CH3:24])([CH3:2... | 1 |
COC(CCN1N=C2C=C(C=CC2=C1)[N+](=O)[O-])OC>[Fe].[Cl-].[NH4+].C(C)O.O>COC(CCN1N=C2C=C(C=CC2=C1)N)OC | 3 |
[F:1][C:2]([C:5]([CH2:7][CH3:8])=[O:6])([F:4])[F:3].[C:9]([Mg]Br)#[C:10][CH3:11]>C1COCC1>[F:1][C:2]([F:4])([F:3])[C:5]([OH:6])([C:9]#[C:10][CH3:11])[CH2:7][CH3:8] | 1 |
C(C)(=O)OC(C)=O.FC1=C2CC(NC2=CC=C1F)=O>>C(C)(=O)N1C(CC2=C(C(=CC=C12)F)F)=O | 3 |
BrC1=C(C=C(C=C1)C(F)(F)F)F>CO[H].c1cnc[nH]1.O1CCOCC1.N.CC[O-].[Na+]>BrC1=C(C=C(C=C1)C(F)(F)F)N1C=NC=C1 | 3 |
BrC1=NC=C(C(=C1)C=CN(C)C)[N+](=O)[O-]>[Fe].C(C)(=O)O>BrC=1C=C2C(=CN1)NC=C2 | 3 |
[C:1]([CH2:4][N:5]([C:10]1[CH:15]=[C:14]([O:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH3:34])[CH:13]=[C:12]([C:35]([O:37]C)=[O:36])[CH:11]=1)[CH2:6][C:7]([OH:9])=[O:8])([OH:3])=[O:2].[OH-].[Na+].Cl.O>CO>[C:35]([C:12]1[CH:... | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[C:11]3[N:12](CC4C=CC(OC)=CC=4OC)[C:13](=[O:21])[C:14]([C:17]([O:19]C)=[O:18])=[C:15]([OH:16])[C:10]=3[CH2:9][CH2:8][CH2:7][C:6]=2[CH:33]=1.[N:34]1(C(OC(C)(C)C)=O)[CH2:39][CH2:38][CH2:37][C@@H:36]2[CH2:40][NH:41][CH2:42][C@H:35]12>>[ClH:1].[NH:34]1[CH2:39][CH2:38][CH2:37][C@@H:36]2[CH2:40... | 2 |
O1C=NC=C1C1=CC=C(C=C1)NN.FCCN(C)C1=CC=C(C=O)C=C1>>O1C=NC=C1C1=CC=C(C=C1)NN=CC1=CC=C(C=C1)N(C)CCF | 5 |
Br[CH:2]1[CH2:15][CH2:14][C:13]2[C:12]3[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=3)[CH:6]=[CH:5][C:4]=2[C:3]1=O.Cl.[NH:18]1[CH:22]=[C:21]([CH2:23][C:24]([NH2:26])=[S:25])[N:20]=[CH:19]1>>[NH:18]1[CH:22]=[C:21]([CH2:23][C:24]2[S:25][C:2]3[CH2:15][CH2:14][C:13]4[C:12]5[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=5[CH:6]=[CH:5][C:4]=4[C:3]... | 1 |
CC1(OCCO1)C1=CN=C(S1)CN1N=CC(=N1)[N+](=O)[O-]>>CC1(OCCO1)C1=CN=C(S1)CN1N=CC(=N1)N | 5 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C@H:8]2[C@@H:14]([OH:15])[C:13](=[O:16])[N:12]([CH2:17][CH2:18][N:19]([C:21]([O:23][CH2:24][C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)=[O:22])[CH3:20])[C:11]3[CH:31]=[CH:32][C:33]([CH3:35])=[CH:34][C:10]=3[S:9]2)=[CH:4][CH:3]=1.[C:36](Cl)(=[O:43])[C:37]1[CH:42]=[CH:41][CH:40]=[CH:39... | 1 |
[CH3:1][S:2]([O-:4])=[O:3].[Na+].[Br:6][C:7]1[C:8]([Cl:15])=[N:9][CH:10]=[C:11]([CH2:13]Br)[CH:12]=1>CN(C)C=O.O>[Br:6][C:7]1[C:8]([Cl:15])=[N:9][CH:10]=[C:11]([CH2:13][S:2]([CH3:1])(=[O:4])=[O:3])[CH:12]=1 | 1 |
[F:1][C:2]1[CH:3]=[C:4]([NH:17][CH2:18][CH2:19][N:20]([CH3:22])[CH3:21])[CH:5]=[C:6](B2OC(C)(C)C(C)(C)O2)[CH:7]=1.C([O-])([O-])=O.[K+].[K+].Br[C:30]1[C:31]([N+:37]([O-:39])=[O:38])=[C:32]([CH:34]=[CH:35][CH:36]=1)[NH2:33]>O1CCOCC1.O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]C... | 2 |
N=1C(=NN2C1C=CC=C2)C2=C1C=C(N=CC1=C(N=C2)NC([2H])([2H])[2H])NC(=O)C2CC2>O.CO[H].[OH-].[Na+].CS(=O)C>N=1C(=NN2C1C=CC=C2)C2=CN=C(C1=CN=C(C=C21)N)NC([2H])([2H])[2H] | 3 |
Br[C:2]1[CH:3]=[C:4]([C:13]2[O:17][N:16]=[C:15]([C:18]3[CH:26]=[CH:25][C:24]4[NH:23][C:22]5[CH:27]([CH2:30][C:31]([O:33]CC)=[O:32])[CH2:28][CH2:29][C:21]=5[C:20]=4[CH:19]=3)[N:14]=2)[CH:5]=[C:6]([O:8][C:9]([F:12])([F:11])[F:10])[CH:7]=1.[Br-].[CH:37]1([Zn+])[CH2:40][CH2:39][CH2:38]1>>[CH:37]1([C:2]2[CH:3]=[C:4]([C:13]3... | 2 |
C(C)(=O)OC(C)=O.C(C)(C)(C)OC(N(C)C(C)C(NC(C(C)(C)C)C(=O)N1C2C(CC1)NCC2COC2=CC(=C(C=C2)F)F)=O)=O>C1(=CC=NC=C1)N(C)C.ClCCl>C(C)(C)(C)OC(N(C)C(C)C(NC(C(C)(C)C)C(=O)N1C2C(CC1)N(CC2COC2=CC(=C(C=C2)F)F)C(C)=O)=O)=O | 3 |
[F:1][C:2]([F:9])([F:8])[C:3]1[S:4][CH:5]=[CH:6][CH:7]=1.[Br:10][C:11]1[CH:12]=[CH:13][C:14]([Cl:19])=[C:15]([CH:18]=1)[CH:16]=O>>[Br:10][C:11]1[CH:12]=[CH:13][C:14]([Cl:19])=[C:15]([CH2:16][C:5]2[S:4][C:3]([C:2]([F:9])([F:8])[F:1])=[CH:7][CH:6]=2)[CH:18]=1 | 1 |
C(C)(=O)O.C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C(CCCCCN)N.CC1=C(C(=O)O)C(=CC(=C1)C(=O)O)C>>CC1=C(C(=O)O)C(=CC(=C1)C(NCCCCCCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O)C | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[N:9]=[CH:8][CH:7]=[C:6]2[O:15][C:16]1[CH:22]=[CH:21][C:19]([NH2:20])=[CH:18][CH:17]=1.C1(C)C=CC=CC=1.C(N(CC)CC)C.Cl[C:38](Cl)([O:40]C(=O)OC(Cl)(Cl)Cl)Cl.[C:49]1([CH:55]([OH:59])[CH2:56][CH2:57][CH3:58])[CH:54]=[CH:53][CH:52]=[CH:51][CH:50]=1>C(Cl)Cl>... | 1 |
[O:1]=[C:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH:3]1[C:8]([O-:10])=[O:9].[CH2:11]([O:18][C:19](Cl)=[O:20])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.[CH2:22](Cl)Cl>>[O:1]=[C:2]1[CH2:7][CH2:6][N:5]([C:19]([O:18][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[O:20])[CH2:4][CH:3]1[C:8]([O:10][CH3:22])=[O:9] | 1 |
[C:1]1([C:7]([C:18]2[CH:23]=[CH:22][C:21]([Cl:24])=[CH:20][CH:19]=2)([O:9][CH2:10][CH2:11][N:12]2[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:25][O:26][C:27]1[CH:28]=[C:29]([CH:42]=[CH:43][CH:44]=[CH:45][C:46](N2CCSC2)=[O:47])[CH:30]=[C:31]([O:40][CH3:41])[C:32]=1[O:33][CH2:3... | 1 |
BrC=1C=CC=C2NCC(=NC12)C1=CN=CS1>O.CO[H].ClCCl.C(C)(=O)O.C(#N)[BH3-].[Na+]>BrC=1C=CC=C2NCC(NC12)C1=CN=CS1 | 3 |
C1(CC1)[Mg]Br.FC1=C(C=CC=C1F)[C@@H]1CC[C@H](C=2N(C1)C(=CN2)C=O)NC(OC(C)(C)C)=O>>C1(CC1)C(C1=CN=C2N1C[C@@H](CC[C@H]2NC(OC(C)(C)C)=O)C2=C(C(=CC=C2)F)F)O | 5 |
FC1=C(C(=O)O)C=C(C=C1)CC1=NNC(C2=CC=CC=C12)=O.N1(CCCCC1)C(COC1CCNCC1)=O>C(C)(C)N(C(C)C)CC.CN(C(C)=O)C.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>FC1=C(C=C(CC2=NNC(C3=CC=CC=C23)=O)C=C1)C(=O)N1CCC(CC1)OCC(N1CCCCC1)=O | 3 |
FC1=CC=C(C=C1)CC(=O)O>O.C1CCCO1.C(CCC)N(CCCC)CCCC.[I-].[Sm+2].[I-]>FC1=CC=C(C=C1)CCO | 3 |
[CH2:1]([CH:3]1[N:12]2[C:7](=[CH:8][C:9](=[O:18])[C:10]([C:13]([O:15]CC)=[O:14])=[CH:11]2)[C:6]2[CH:19]=[C:20]([O:31][CH3:32])[C:21]([O:23][CH2:24][CH2:25][N:26]3[CH:30]=[CH:29][N:28]=[CH:27]3)=[CH:22][C:5]=2[CH2:4]1)[CH3:2].[OH-].[Na+].Cl>C1COCC1>[CH2:1]([CH:3]1[N:12]2[C:7](=[CH:8][C:9](=[O:18])[C:10]([C:13]([OH:15])=... | 2 |
CC1=CC=C(C=C1)[C@@H](C)N.ClC1=C(C(=O)OC)C=C(C(=C1)OC)C=1OC(=CC1)C=O>ClCCl.[HH].C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>ClC1=C(C(=O)OC)C=C(C(=C1)OC)C=1OC(=CC1)CN[C@H](C)C1=CC=C(C=C1)C | 3 |
C(#C)C1=CC=C(C=C1)C(O)C=1N(C=NC1)C(C)C>ClCCl.[O-2].[O-2].[Mn+4]>C(#C)C1=CC=C(C=C1)C(=O)C=1N(C=NC1)C(C)C | 3 |
CC1=CC=C(C(=O)NNC(C(=O)OCC)=O)C=C1>>C1(=CC=C(C=C1)C1=NN=C(O1)C(=O)OCC)C | 5 |
C(C#C)O.ClC1=NC=C(N=C1OC)Cl>N(C)(C)C=O.[H-].[Na+]>ClC1=NC=C(N=C1OC)OCC#C | 3 |
OC=1C(=C2N=CC(=NC2=CC1C=1SC=CC1)C1=CC=CC=C1)C(=O)NCC(=O)OCC>CCO[H].[OH-].[Na+]>OC=1C(=C2N=CC(=NC2=CC1C=1SC=CC1)C1=CC=CC=C1)C(=O)NCC(=O)O | 3 |
[CH2:1]([NH:9][C:10]1[N:15]=[C:14]([N:16]2[C:25]3[N:24]=[C:23]([C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[C:22]([CH2:32][OH:33])=[CH:21][C:20]=3[CH2:19][CH2:18][CH2:17]2)[CH:13]=[CH:12][N:11]=1)[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O>C(Cl)Cl>[CH2:1]([NH:9][C:10... | 2 |
[Si]([N:8]1[CH:11]([CH2:12][CH:13]([O:15][C:16](=[O:18])[CH3:17])[CH3:14])[CH2:10][C:9]1=[O:19])(C(C)(C)C)(C)C>Cl.CO>[C:16]([O:15][CH:13]([CH3:14])[CH2:12][CH:11]1[NH:8][C:9](=[O:19])[CH2:10]1)(=[O:18])[CH3:17] | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[NH:12][N:11]=[C:10]([CH3:13])[CH:9]=2)=[CH:4][CH:3]=1.[H-].[Na+].[CH3:16]I>CN(C)C=O>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[N:12]([CH3:16])[N:11]=[C:10]([CH3:13])[CH:9]=2)=[CH:6][CH:7]=1 | 2 |
[CH2:1]([O:3][C:4](=[O:22])[C:5]([CH3:21])([O:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)[CH2:6][C:7]1[CH:12]=[CH:11][C:10]([OH:13])=[CH:9][CH:8]=1)[CH3:2].[C:23]1(C2C=CC=CC=2)[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[C:29]1[O:30][C:31]([CH3:47])=[C:32]([CH2:34][CH2:35]OS(C2C=CC(C)=CC=2)(=O)=O)[N:33]=1.C([O-])([O-]... | 2 |
CI.COC1=CC=C(C=C1)N1C(NC2=NC(=NC=C2C1)NC1=CC=CC=C1)=O>C1CCCO1.[H-].[Na+]>COC1=CC=C(C=C1)N1C(N(C2=NC(=NC=C2C1)NC1=CC=CC=C1)C)=O | 3 |
NC=1C=C(CC2(CC2)C(=O)OC(C)(C)C)C=CC1.FC(C(C(C(=O)O)C1=CC=C(C=C1)CN1C(C2=CC=CC(=C2C1)F)=O)C)(F)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.O.ON1N=NC2=C1C=CC=C2.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC(C(C(C(=O)NC=1C=C(CC2(CC2)C(=O)OC(C)(C)C)C=CC1)C1=CC=C(C=C1)CN1C(C2=CC=CC(=C2C1)F)=O)C)(F)F | 3 |
[NH3:1].Cl[C:3]1[C:4]2[C:11]([I:12])=[CH:10][N:9]([C@@H:13]3[O:27][C@H:26]([CH2:28][O:29]C(C4C=CC(C)=CC=4)=O)[C@@H:15]([O:16]C(C4C=CC(C)=CC=4)=O)[CH2:14]3)[C:5]=2[N:6]=[CH:7][N:8]=1.CO.C(Cl)Cl.CO>O1CCOCC1>[NH2:1][C:3]1[C:4]2[C:11]([I:12])=[CH:10][N:9]([C@@H:13]3[O:27][C@H:26]([CH2:28][OH:29])[C@@H:15]([OH:16])[CH2:14]3... | 1 |
[C:1]([OH:5])(=[O:4])[CH2:2][OH:3].C(N)CN.C(O)(=[O:14])C(C)C.CCCCCCCCCCCCC[N+](CC1C=CC=CC=1)(C)C.[Cl-]>>[C:1]([OH:5])(=[O:4])[CH:2]=[O:3].[C:2]([OH:14])(=[O:3])[C:1]([OH:5])=[O:4] | 1 |
C(C1=CC=CC=C1)N(C1CCC(CC1)C(CNC=1N=C2C(=NC1)N(C=C2)S(=O)(=O)C2=CC=C(C)C=C2)=O)CC2=CC=CC=C2>>C(C1=CC=CC=C1)N(C1CCC(CC1)C1=CN=C2N1C1=C(N=C2)N(C=C1)S(=O)(=O)C1=CC=C(C)C=C1)CC1=CC=CC=C1 | 5 |
C(C)(C)(C)OC(=O)N1[C@H](C[C@H](C1)OCC(C(C)(C)C)=O)[C@@H]1[C@@H](N(C(O1)(C)C)C(C)=O)CC1=CC(=CC(=C1)F)F>CCN(CC)CC.CS(=O)C>C(C)(C)(C)OC(=O)N1[C@H](CC(C1)=O)[C@@H]1[C@@H](N(C(O1)(C)C)C(C)=O)CC1=CC(=CC(=C1)F)F | 3 |
C(OC([N:7]1[CH2:11][C:10](=[CH2:12])[CH2:9][C@H:8]1[CH2:13][O:14][Si:15]([C:18]([CH3:21])([CH3:20])[CH3:19])([CH3:17])[CH3:16])=O)C=C.O.CCCC[SnH](CCCC)CCCC>C(Cl)Cl.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>[Si:15]([O:14][CH2:13][C@@H:8]1[CH2:9][C:10](=[CH2:12])[CH2:11]... | 1 |
ClC(=O)OCC1=CC=CC=C1.COC(=O)[C@@]12CCCC[C@H]2CN(C1)CC1=CC=CC=C1>>COC(=O)[C@@]12CCCC[C@H]2CN(C1)C(=O)OCC1=CC=CC=C1 | 5 |
C(C)(C)(C)OC(N[C@@H](C(=O)N1CC(C1)C#N)COC)=O>>FC(C(=O)O)(F)F.N[C@@H](C(=O)N1CC(C1)C#N)COC | 5 |
ClCOC.BrC=1C=C2C(CC(OC2=CC1F)(C)CCO)=O>>BrC=1C=C2C(CC(OC2=CC1F)(C)CCOCOC)=O | 5 |
C(C)(C)OC(=O)Cl.Cl.COC1=C(C(NC(=C1)C)=O)CNC(=O)C1=C(N(C2=CC=CC=C12)C(C)C1CCNCC1)C>N(C)(C)C=O.C1CCCO1.C(C)(C)N(C(C)C)CC.[OH-].[Li+]>COC1=C(C(NC(=C1)C)=O)CNC(=O)C1=C(N(C2=CC=CC=C12)C(C)C1CCN(CC1)C(=O)OC(C)C)C | 3 |
[Cl:1][C:2]([Cl:5])=[CH:3][CH3:4].[Cl-:6].[Al+3].[Cl-:8].[Cl-:9]>>[Cl:1][C:2]([Cl:9])([Cl:5])[C:3]([Cl:8])([Cl:6])[CH3:4].[Cl:1][C:2]([Cl:8])([Cl:5])[CH:3]([Cl:6])[CH3:4].[ClH:1] | 1 |
O[C@H](C(=O)O)CC1=CC=CC=C1>C1(=CC=CC=C1)C.Cl>O[C@H](C(=O)OC)CC1=CC=CC=C1 | 3 |
BrC1=C(C=CC=C1)C(C(CO)O)N1CCC2=CC=CC=C12>ClCCl.[O-2].[O-2].[Mn+4]>BrC1=C(C=CC=C1)C(C(CO)O)N1C=CC2=CC=CC=C12 | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:5]=[CH:4][C:3]=1[OH:12].[CH2:13](O)[CH2:14][C@H:15](O)[CH3:16].[OH:19][C:20]1[CH:25]=[CH:24][C:23]([CH:26]([C:32]#[C:33][CH3:34])[CH2:27][C:28]([O:30]C)=[O:29])=[CH:22][CH:21]=1>>[Cl:1][C:2]1[CH:7]=[C:6]([C:8]([F:10])([F:11])[F:9])[CH:5]=[CH:4][C:3]=1[O:12][C@H:14... | 2 |
Cl.[N:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]([CH2:34][CH2:35][C:36]([O:38]CC)=[O:37])[C:9]([C:11]1[CH:33]=[CH:32][C:14]2[N:15]([CH3:31])[C:16]([CH2:18][NH:19][C:20]3[CH:25]=[CH:24][C:23]([C:26](=[NH:28])[NH2:27])=[CH:22][C:21]=3[O:29][CH3:30])=[N:17][C:13]=2[CH:12]=1)=[O:10].[OH-].[Na+]>ClCCl.C(O)C>[N:2]1[CH:7]=[CH:... | 1 |
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