smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[NH2:1][NH2:2].[C:3]([C:5]1[C:10](=S)[NH:9][C:8]([C:12]2[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][CH:13]=2)=[C:7]([C:20]([O:22][CH2:23][CH3:24])=[O:21])[C:6]=1[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[N+:31]([O-:33])=[O:32])#[N:4]>C(O)C>[NH2:4][C:3]1[C:5]2[C:10](=[N:9][C:8]([C:12]3[CH:17]=[CH:16][C:15]([O:18][C... | 1 |
FC(F)(F)S(O[C:7]1[CH:8]=[C:9]2[C:32](=[CH:33][CH:34]=1)[C:13]1=[N:14][O:15][C:16]([C:17]3[C:21]([C:22]([F:25])([F:24])[F:23])=[C:20]([C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[O:19][N:18]=3)=[C:12]1[CH2:11][C:10]2([F:36])[F:35])(=O)=O.[Cl-].[Li+].[CH2:41]([Sn](CCCC)(CCCC)C=C)[CH2:42]CC>O1CCOCC1>[F:35][C:10]1([F:36... | 2 |
COC(=O)C1(CCC1)C1=CC=C(C=C1)N.ClC1=NC(=CC(=N1)N1CCOCC1)C1=CC=C(C=C1)F>>COC(=O)C1(CCC1)C1=CC=C(C=C1)NC1=NC(=CC(=N1)C1=CC=C(C=C1)F)N1CCOCC1 | 5 |
ClC1=C(C=NO)C=CC(=C1)C1=NOC(C1)(C(F)(F)F)C1=CC(=CC(=C1)Cl)Cl.[Cl-].FC(CNC(=O)[NH2+]C)(F)F>N(C)(C)C=O.C1CCCO1.CCN(CC)CC.ClN1C(CCC1=O)=O>ClC1=C(C(=NO)NCC(=O)NCC(F)(F)F)C=CC(=C1)C1=NOC(C1)(C(F)(F)F)C1=CC(=CC(=C1)Cl)Cl | 3 |
NC1=CC=NC=C1.C(=O)(O)/C=C/C1=CC=C(C2=C1CC1(CCCC1)O2)OC>ClCCl.O1CCOCC1.C1(CCCCC1)N=C=NC1CCCCC1>COC1=CC=C(C=2CC3(CCCC3)OC21)\C=C\C(=O)NC2=CC=NC=C2 | 3 |
CC1(OB(OC1(C)C)C=1CCN(CC1)C(=O)OCC1=CC=CC=C1)C.BrC1=CC=C(C=C1)C1(CCC1)NC1=NC=C(C=N1)C(=O)OCC>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>C(C1=CC=CC=C1)OC(=O)N1CCC(=CC1)C1=CC=C(C=C1)C1(CCC1)NC1=NC=C(C=N1)C(=O)OCC | 3 |
[C:1]([O:5][C:6]([CH3:9])([CH3:8])[CH3:7])(=[O:4])[CH:2]=[CH2:3].C(N(C(C)C)CC)(C)C.CC1C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.Br[C:42]1[CH:61]=[N:60][C:45]2[NH:46][C:47](=[O:59])[N:48]([CH2:50][CH2:51][N:52]3[CH2:57][CH2:56][N:55]([CH3:58])[CH2:54][CH2:53]3)[CH2:49][C:44]=2[CH:43]=1>C(#N)CC.CN(C)C=O.C([O-])(=O)C.[Pd+2].C(... | 1 |
[CH2:1]([NH:8][CH:9]1[CH2:15][C:14]2[CH:16]=[C:17]([OH:20])[CH:18]=[CH:19][C:13]=2[CH2:12][CH2:11][CH2:10]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[H-].[Na+].Br[CH2:24][C:25]([O:27][CH2:28][CH3:29])=[O:26].[Cl-].[NH4+]>C1(C)C=CC=CC=1.[Br-].C([N+](CCCC)(CCCC)CCCC)CCC>[CH2:1]([NH:8][CH:9]1[CH2:10][CH2:11][CH2:12][C:13]... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:9](=[O:25])[NH:10][C:11]1[CH:16]=[CH:15][C:14]([C:17]2[CH:21]=[C:20]([C:22]([OH:24])=O)[O:19][N:18]=2)=[CH:13][CH:12]=1.C1(N=C=NC2CCCCC2)CCCCC1.ON1C2C=CC=CC=2N=N1.Cl.[CH3:52][O:53][C:54](=[O:60])[C@H:55]([CH:57]([CH3:59])[CH3:58])[NH2:56]>CN(C=O)C.O>[CH3:52][O:53][C:... | 1 |
FC=1C=CC2=C(C=C(O2)C(C)=O)C1>>C(C)C=1OC2=C(C1)C=C(C=C2)F | 5 |
C(C)I.COC1=C(C=C(C=C1)[N+](=O)[O-])O>N(C)(C)C=O.O.O(C(C)(C)C)C.C([O-])([O-])=O.[K+].[K+]>C(C)OC1=C(C=C(C=C1)[N+](=O)[O-])OC | 3 |
C(CO)O.BrC1=CC=C(C=N1)C(C)=O>>BrC1=NC=C(C=C1)C1(OCCO1)C | 5 |
CC(C1CC1)C(Cl)=O.[C:9]([NH:13][CH2:14][C:15]([C:17]1[CH:22]=[CH:21][C:20]([O:23][C:24](=[O:30])[CH:25]([CH3:29])[CH:26]2[CH2:28][CH2:27]2)=[C:19]([O:31][C:32](=[O:38])[CH:33]([CH3:37])[CH:34]2[CH2:36][CH2:35]2)[CH:18]=1)=[O:16])([CH3:12])([CH3:11])[CH3:10]>>[CH3:37][CH:33]([CH:34]1[CH2:35][CH2:36]1)[C:32]([O:31][C:19]1... | 1 |
O=C1N(C(C2=CC=CC=C12)=O)CCC(C(=O)OC(C)(C)C)C(CCC1=CC=C(C=C1)I)OCC1=CC=C(C=C1)OC>>O=C1N(C(C2=CC=CC=C12)=O)CCC(C(=O)O)C(CCC1=CC=C(C=C1)I)O | 5 |
O1COC2=C1C=CC=C2C(C)O>>C(C)(=O)C1=CC=CC=2OCOC21 | 5 |
[ClH:1].Cl.[CH3:3][C:4]1[CH:13]=[CH:12][C:11]2[C:6](=[CH:7][CH:8]=[CH:9][C:10]=2[N:14]2[CH2:19][CH2:18][N:17]([CH2:20][CH2:21][C:22]3[CH:23]=[C:24]([N:28]4[CH2:32][CH2:31][NH:30][C:29]4=[O:33])[CH:25]=[CH:26][CH:27]=3)[CH2:16][CH2:15]2)[N:5]=1.[H-].[Na+].I[CH2:37][CH3:38]>CN(C=O)C.CO>[ClH:1].[CH2:37]([N:30]1[CH2:31][CH... | 1 |
[NH2:1][C:2]1[S:3][CH:4]=[C:5]([C:7](=[O:13])[C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=1.[Cl:14][C:15]1[CH:20]=[CH:19][C:18]([N:21]=[C:22]=[O:23])=[CH:17][CH:16]=1>CN(C)C=O>[Cl:14][C:15]1[CH:20]=[CH:19][C:18]([NH:21][C:22](=[O:23])[NH:1][C:2]2[S:3][CH:4]=[C:5]([C:7](=[O:13])[C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=2)=... | 1 |
C([O:4][CH:5]([CH3:23])[C:6]([NH:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:16]([CH3:22])[NH:17][C:18](=[O:21])[NH:19][N:20]=2)=[CH:11][CH:10]=1)=[O:7])(=O)C.[OH-].[Na+].O>CO>[C:6]([NH:8][C:9]1[CH:10]=[CH:11][C:12]([C:15]2[CH:16]([CH3:22])[NH:17][C:18](=[O:21])[NH:19][N:20]=2)=[CH:13][CH:14]=1)(=[O:7])[CH:5]([CH3:23])[OH... | 1 |
[NH2:1][C:2]1[C:11]([C:12]2[CH:17]=[CH:16][C:15]([C:18]([O:20][CH3:21])=[O:19])=[CH:14][CH:13]=2)=[N:10][C:9]([C:22]2[CH:27]=[CH:26][C:25]([O:28][CH3:29])=[C:24]([F:30])[CH:23]=2)=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].N([O-])=O.[Na+].[N-:35]=[N+:36]=[N-].[Na+].C(OCC)C>FC(F)(F)C(O)=O>[N:1]([C:2]1[C:11]([C:12]2[CH:13]=[... | 1 |
[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([OH:9])=[C:4]([CH2:10][CH3:11])[N:3]=1.O.[OH-].[Li+].[Cl:15][C:16]1[CH:17]=[C:18]2[C:23](=[CH:24][CH:25]=1)[N:22]=[CH:21][CH:20]=[C:19]2[O:26][CH2:27][CH2:28][CH2:29]Br.ClCCl>CN(C=O)C>[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([O:9][CH2:29][CH2:28][CH2:27][O:26][C:19]2[C:18]3[C:23](=[... | 1 |
[CH3:1][O:2][CH2:3][C@@H:4]([NH:6][C:7]([C:9]1[C:17]2[C:12](=[N:13][CH:14]=[C:15]([C:18]3[C:26]4[C:21](=[CH:22][C:23]([Cl:27])=[CH:24][CH:25]=4)[N:20]([CH2:28][CH2:29][N:30]([CH3:32])[CH3:31])[N:19]=3)[N:16]=2)[N:11](COCC[Si](C)(C)C)[CH:10]=1)=[O:8])[CH3:5].FC(F)(F)C(O)=O.C(N)CN>ClCCl>[CH3:1][O:2][CH2:3][C@@H:4]([NH:6]... | 1 |
[CH3:1][CH:2]([CH3:31])[CH2:3][CH:4]([NH:21][C:22]1[CH:23]=[N:24][C:25]([C:28](O)=[O:29])=[N:26][CH:27]=1)[C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:16]=[CH:15][C:14]([C:17]([F:20])([F:19])[F:18])=[CH:13][CH:12]=2)=[CH:7][CH:6]=1.Cl.CN(C)CCCN=C=NCC.O.ON1C2C=CC=CC=2N=N1.Cl.[CH2:56]([O:58][C:59](=[O:63])[CH2:60][CH2:61][NH2:62... | 1 |
[CH2:1]([OH:4])[CH2:2][OH:3].N1C=CN=C1.[CH3:10][C:11]([Si:14](Cl)([C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)([CH3:13])[CH3:12]>O1CCCC1>[Si:14]([O:3][CH2:2][CH2:1][OH:4])([C:11]([CH3:13])([CH3:12])[CH3:10])([C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=1)[C:15]1[CH:20]=... | 1 |
[CH:1]1([CH2:14][NH2:15])[C:13]2[N:5]([N:6]=[C:7]3[C:12]=2[CH:11]=[CH:10][CH:9]=[CH:8]3)[CH2:4][CH2:3][O:2]1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].Cl[CH:25](Cl)[CH3:26].C(#N)C>>[N:15]1([CH2:14][CH:1]2[C:13]3[N:5]([N:6]=[C:7]4[C:12]=3[CH:11]=[CH:10][CH:9]=[CH:8]4)[CH2:4][CH2:3][O:2]2)[CH2:26][CH2:25]1 | 2 |
C(=O)=O.CC1=CC=NC=2CCCCC12.[Li]C1CCCC=2C(=CC=NC12)C>Cl.C(CCC)[Li].C1=CC=CC=C1.CCCCCC>COC(=O)C1CCCC=2C(=CC=NC12)C | 3 |
O=C1N(CN(C12CCNCC2)C2=CC=CC=C2)CC2=CC=C(C(=O)OC(C)(C)C)C=C2.ICCCC(=O)C=1SC=CC1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>O=C1N(CN(C12CCN(CC2)CCCC(C=2SC=CC2)=O)C2=CC=CC=C2)CC=2C=C(C(=O)OC(C)(C)C)C=CC2 | 3 |
C(C1=CC=CC=C1)OC=1C=C(C2=CC=CC=C2C1)C1=C(C=C2C(=NC(=NC2=C1)OC[C@]12CCCN2C[C@@H](C1)F)N1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)OC2=C(C=CC=C2)C#N>O.CO[H].ClCCl.C(=O)(C(F)(F)F)O.[HH]>[C@H]12CN(C[C@@H](CC1)N2)C2=NC(=NC1=CC(=C(C=C21)OC2=C(C#N)C=CC=C2)C2=CC(=CC1=CC=CC=C21)O)OC[C@]21CCCN1C[C@@H](C2)F | 3 |
O=C1NC2=C(SC1)C=CC(=N2)C=O.COC=1C=C2C(=CC=NC2=NC1)N1CCC(CC1)CCN>>COC=1C=C2C(=CC=NC2=NC1)N1CCC(CC1)CCNCC=1C=CC=2SCC(NC2N1)=O | 5 |
FC(OC=1C=C(N)C=CC1)(F)F.NC1=CC=C(OC2=NC(=NC=C2)NCCCO)C=C1>ClCCl.C(=O)(C=1NC=CN1)C=1NC=CN1>OCCCNC1=NC=CC(=N1)OC1=CC=C(C=C1)NC(=O)NC1=CC=C(C=C1)OC(F)(F)F | 3 |
[CH:1]1([CH2:6][C@H:7]([N:11]2[CH2:19][C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:12]2=[O:20])[C:8]([OH:10])=O)[CH2:5][CH2:4][CH2:3][CH2:2]1.[CH:21]([O:24][CH2:25][CH2:26][N:27]1[CH:31]=[CH:30][C:29]([NH2:32])=[N:28]1)(C)C.F[P-](F)(F)(F)(F)F.N1(O[P+](N(C)C)(N(C)C)N(C)C)C2C=CC=CC=2N=N1.C(N(CC)C(C)C)(C)C>C(Cl)Cl>[C... | 1 |
[NH2:1][CH:2]1[CH2:7][CH2:6][CH2:5][N:4]([C:8]2[N:13]=[CH:12][C:11]([NH:14][C:15]3[C:24]4[C:19](=[CH:20][CH:21]=[C:22]([C:25]5[CH:30]=[C:29]([F:31])[C:28]([OH:32])=[C:27]([Cl:33])[CH:26]=5)[CH:23]=4)[N:18]=[CH:17][C:16]=3[C:34]([CH:36]3[CH2:38][CH2:37]3)=[O:35])=[CH:10][CH:9]=2)[CH2:3]1.Cl>CO.C(OCC)C>[ClH:33].[NH2:1][C... | 1 |
ClC=1C2=C(N=CN1)OC(=C2C2=CC=C(C=C2)CC)C2=CC=CC=C2.C(C)(C)(C)OC(COC1C=CC(C1)O)=O>>C(C)(C)(C)OC(CO[C@@H]1C=C[C@@H](C1)OC=1C2=C(N=CN1)OC(=C2C2=CC=C(C=C2)CC)C2=CC=CC=C2)=O | 5 |
CS(=O)(=O)Cl.FC(C(=O)O)(F)F.NCC1=CC=CC(=N1)C=1SC2=C(C(N1)=O)C=CC=C2>>O=C1N=C(SC2=C1C=CC=C2)C2=CC=CC(=N2)CNS(=O)(=O)C | 5 |
COC=1C(C(C1NC)=O)=O.NCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCCCCCC(OCCC(CCCCC)CCCCC)=O>CCO[H]>CNC1=C(C(C1=O)=O)NCCCN(CCCCCCCC(=O)OCCC(CCCC)CCCC)CCCCCCCC(OCCC(CCCCC)CCCCC)=O | 3 |
CC1([C@@H]([C@H]1C1=CC=CC=C1)C(=O)O)C>ClS(Cl)=O.CCO[H].C(C)(=O)OCC>CC1([C@@H]([C@H]1C1=CC=CC=C1)C(=O)OCC)C | 3 |
FC=1C=C(C=CC1)SSC1=CC(=CC=C1)F.CC1=NOC(=C1C=1C=C2C(=NC1)NC=C2)C>>FC=1C=C(C=CC1)SC1=CNC2=NC=C(C=C21)C=2C(=NOC2C)C | 5 |
[CH2:1]([N:3]=[C:4]=[O:5])[CH3:2].[NH2:6][C:7]1[N:38]=[C:10]2[CH:11]=[C:12]([C:20]3[CH:21]=[N:22][C:23]([N:26]4[CH2:31][CH2:30][C:29]([CH3:37])([C:32]([O:34][CH2:35][CH3:36])=[O:33])[CH2:28][CH2:27]4)=[N:24][CH:25]=3)[CH:13]=[C:14]([N:15]3[CH:19]=[CH:18][CH:17]=[N:16]3)[N:9]2[N:8]=1>O1CCOCC1>[CH2:1]([NH:3][C:4]([NH:6][... | 1 |
N(=C=O)CC1=CC=C(C=C1)C.Br.NC1C(=O)OCC1>>CC1=CC=C(CNC(=O)NC2C(OCC2)=O)C=C1 | 5 |
C(CC(=O)OCC)(=O)OCC.BrCC=1C(=CC=C2C=CC(=NC12)OC)F>>C(C)OC(C(C(=O)OCC)CC=1C(=CC=C2C=CC(=NC12)OC)F)=O | 5 |
C(=O)(OC(C)(C)C)NCCN.BrC=1SC2=C(N1)C=CC=C2>>S1C(=NC2=C1C=CC=C2)NCCNC(OC(C)(C)C)=O | 5 |
[CH3:1][C:2]1([CH3:37])[CH2:7][CH:6]([NH:8][C:9]2[N:14]=[C:13]([C:15]3[CH:20]=[CH:19][C:18]([CH2:21][CH2:22][CH2:23][O:24]S(C4C=CC(C)=CC=4)(=O)=O)=[CH:17][CH:16]=3)[CH:12]=[CH:11][N:10]=2)[CH2:5][C:4]([CH3:36])([CH3:35])[NH:3]1.[CH3:38]O>>[CH3:38][O:24][CH2:23][CH2:22][CH2:21][C:18]1[CH:17]=[CH:16][C:15]([C:13]2[CH:12]... | 1 |
COC(C1=CC(=C(C=C1)B1OC(C(O1)(C)C)(C)C)C)=O.ClC1=CC(=C(C=C1)C=C)[N+](=O)[O-]>>C(=C)C1=C(C=C(C=C1)C1=C(C=C(C=C1)C(=O)OC)C)[N+](=O)[O-] | 5 |
ClC1=C(C(=O)N)C=CC=N1.NC=1C=C2C(=CNC2=CC1)CCN(C)C>c1ccncc1.BrC1=CC=CC=C1>CN(CCC1=CNC2=CC=C(C=C12)NC1=NC=CC=C1C(=O)N)C | 3 |
FC1=CC=C(C=C1)[C@@]12CCC(C(=C2CCC[C@@H]1O)C)=O>>FC1=CC=C(C=C1)[C@@]12CCC([C@H]([C@@H]2CCC[C@@H]1O)C)=O | 5 |
C(C1=CC=CC=C1)OC(=O)N1CCN(CC1)C1=C(C(=O)O)C=CC(=C1)Br>>BrC=1C=CC(=C(C1)N1CCN(CC1)C(=O)OCC1=CC=CC=C1)CO | 5 |
C(C)(C)(C)OC(=O)N1[C@H](CC[C@@H](C1)C)C1CN(CCC1)C(C)=O>ClCCl.Cl.O1CCOCC1>C[C@H]1CC[C@@H](NC1)C1CN(CCC1)C(C)=O | 3 |
FC1=CC=C(CN)C=C1.FC1=C(C(=O)OCC)C=CC=C1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>C(C)OC(C1=C(C=CC=C1)NCC1=CC=C(C=C1)F)=O | 3 |
Cl.Cl.Cl.[CH3:4][C:5]1[C:9]([C:10]2[C:19]3[O:18][CH2:17][C@H:16]([C:20]4[CH:25]=[CH:24][CH:23]=[CH:22][N:21]=4)[N:15]4[C:26]([N:28]5[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]5)=[N:27][C:13]([C:14]=34)=[CH:12][CH:11]=2)=[C:8]([CH3:34])[O:7][N:6]=1.C(N(CC)CC)C.[C:42](Cl)(=[O:46])[CH:43]([CH3:45])[CH3:44]>C(Cl)Cl.CO>[CH3:4][... | 2 |
[CH2:1]([O:3][C:4]([C:6]1[CH:11]=[CH:10][C:9](=[O:12])[NH:8][C:7]=1[C:13]([F:16])([F:15])[F:14])=[O:5])[CH3:2].[Br:17]N1C(=O)CCC1=O>O1CCCC1>[CH2:1]([O:3][C:4]([C:6]1[CH:11]=[C:10]([Br:17])[C:9](=[O:12])[NH:8][C:7]=1[C:13]([F:16])([F:14])[F:15])=[O:5])[CH3:2] | 1 |
ClC1C=CC=CC=1C[N:9]1[C:21]2[C:20]3[CH:19]=[C:18]([O:22][CH3:23])[C:17]([C:24]4[C:25]([CH3:30])=[N:26][O:27][C:28]=4[CH3:29])=[CH:16][C:15]=3[N:14]=[CH:13][C:12]=2[O:11][C:10]1=[O:31].Br[CH2:33][C:34]1[O:35][C:36]([C:39]([F:42])([F:41])[F:40])=[CH:37][CH:38]=1>>[CH3:30][C:25]1[C:24]([C:17]2[C:18]([O:22][CH3:23])=[CH:19]... | 2 |
[CH2:1]([O:4][C:5]1([CH3:49])[CH2:10][CH2:9][N:8]([C:11]2[N:16]3[N:17]=[C:18]([C:20](=[O:36])[NH:21][CH2:22][CH:23]([OH:35])[CH2:24][C:25]4[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=4[O:31][CH2:32][CH:33]=C)[CH:19]=[C:15]3[N:14]=[C:13]([CH3:37])[C:12]=2[C@H:38]([O:44][C:45]([CH3:48])([CH3:47])[CH3:46])[C:39]([O:41][CH2:42][C... | 2 |
CS(=O)(=O)Cl.FC1=C(C(=C(C=C1F)F)F)C[C@@H](C)O>ClCCl.CCN(CC)CC>FC1=C(C(=C(C(=C1)F)F)C[C@@H](C)S(=O)(=O)C)F | 3 |
ClC=1C=C(C(=NC1)C(C1=C(C=CC=C1OC)NC(C(C)(C)C)=O)O)NS(=O)(=O)C1=CC(=C(C=C1)Cl)C(F)(F)F>>ClC=1C=C(C(=NC1)C(=O)C1=C(C=CC=C1OC)NC(C(C)(C)C)=O)NS(=O)(=O)C1=CC(=C(C=C1)Cl)C(F)(F)F | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[CH2:14][CH2:13][N:12]([C:15]3[CH:20]=[CH:19][C:18]([NH:21][C:22]4[S:23][C:24]([CH3:27])=[N:25][N:26]=4)=[CH:17][CH:16]=3)[CH2:11][CH2:10]2)=[CH:5][CH:4]=1.Br[CH2:29][CH3:30].[OH-].[Na+].CN(C)C=O>O>[CH2:29]([N:26]1[N:25]=[C:24]([CH3:27])[S:23][C:22]1=[N:21][C:18]1[CH:19]=[CH:2... | 1 |
Cl[Si](C(C)C)(C(C)C)C(C)C.BrC1=NN2C(C(=CC(=C2)C(=O)N2CC(OCC2CCO)C)OC)=N1>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.c1cnc[nH]1>BrC1=NN2C(C(=CC(=C2)C(=O)N2CC(OCC2CCO[Si](C(C)C)(C(C)C)C(C)C)C)OC)=N1 | 3 |
BrC=1C=C(NCC2CCCCC2)C=CC1>>BrC=1C=C(C=CC1)N(C(C(F)(F)F)=O)CC1CCCCC1 | 5 |
C(C1=CC=CC=C1)(=O)OC(C1=CC=CC=C1)=O.ONC(=N)C1=CC=C(C=C1)NC(CCCC(=O)NC1=CC=C(C=C1)C(NO)=N)=O>>C1(=CC=CC=C1)C1=NC(=NO1)C1=CC=C(C=C1)NC(CCCC(=O)NC1=CC=C(C=C1)C1=NOC(=N1)C1=CC=CC=C1)=O | 5 |
NC1=C(C=C(C#N)C=C1)Cl.ClC=1C=C(C=CC1Cl)N1N=C(N=C1C(Cl)(Cl)Cl)C(=O)O>ClCCl.F[P-](F)(F)(F)(F)F.CN(C(=[N+](C)C)F)C>ClC1=C(C=CC(=C1)C#N)NC(=O)C1=NN(C(=N1)C(Cl)(Cl)Cl)C1=CC(=C(C=C1)Cl)Cl | 3 |
C(C1=CC=CC=C1)(=O)Cl.C1(CCC1)N1CCN(CC1)C(=O)C=1C=C2CCNCC2=CC1>>C(C1=CC=CC=C1)(=O)N1CC2=CC=C(C=C2CC1)C(=O)N1CCN(CC1)C1CCC1 | 5 |
OCCC1CCNCC1.BrC=1C=CC(=NC1)[N+](=O)[O-]>C([O-])([O-])=O.[K+].[K+].CS(=O)C>[N+](=O)([O-])C1=CC=C(C=N1)N1CCC(CC1)CCO | 3 |
FC1=C(C=CC(=C1)F)CC(=O)O>>FC=1C=C2CCC(CC2=C(C1)F)=O | 5 |
NC1=C(C(=CC=C1)[N+](=O)[O-])O>C(C)(=O)OCC.C(=O)(C=1NC=CN1)C=1NC=CN1>[N+](=O)([O-])C1=CC=CC=2NC(OC21)=O | 3 |
C(C1=CC=CC=C1)OC(COCCOC1OCCCC1)C>CO[H].C1(=CC=C(C=C1)S(=O)(=O)[O-])C.[NH+]1=CC=CC=C1>C(C1=CC=CC=C1)OC(COCCO)C | 3 |
C[CH:2]([O:4][C:5]([CH2:7][CH2:8][CH2:9]/[CH:10]=[CH:11]\[CH2:12][C@@H:13]1[C@@H:17]([CH2:18][CH2:19][C@@H:20]([OH:29])[CH2:21][CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)[C@H:16]([OH:30])[CH2:15][C@@H:14]1[OH:31])=[O:6])C>CO.CC(O)=O>[OH:30][C@@H:16]1[CH2:15][C@H:14]([OH:31])[C@H:13]([CH2:12]/[CH:11]=[CH:10]... | 1 |
COC=1C=C2C(CC(C2=CC1)=O)(C)C>>OC=1C=C2C(CC(C2=CC1)=O)(C)C | 5 |
[Br:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[CH2:7])=[CH:4][CH:3]=1.[N+](=[CH:12][C:13]([O:15][CH2:16][CH3:17])=[O:14])=[N-]>CC(OC)(C)C>[Br:1][C:2]1[CH:9]=[CH:8][C:5]([C@H:6]2[CH2:7][C@@H:12]2[C:13]([O:15][CH2:16][CH3:17])=[O:14])=[CH:4][CH:3]=1 | 1 |
[CH2:1](O)[CH3:2].[N:4]1([S:9]([C:12]2[CH:13]=[C:14]3[C:18](=[CH:19][CH:20]=2)[NH:17][N:16]=[C:15]3[NH:21][C:22]([NH2:24])=[S:23])(=[O:11])=[O:10])[CH2:8][CH2:7][CH2:6][CH2:5]1.BrCC(OCC)OCC.C(=O)([O-])O.[Na+]>C(OCC)(=O)C.O1CCCC1>[N:4]1([S:9]([C:12]2[CH:13]=[C:14]3[C:18](=[CH:19][CH:20]=2)[NH:17][N:16]=[C:15]3[NH:21][C:... | 2 |
C([O:5][NH:6][C:7]([C@H:9]1[CH2:14][CH2:13][CH2:12][CH2:11][N:10]1[S:15]([N:18]1[CH2:23][CH2:22][CH:21]([C:24](=[O:32])[C:25]2[CH:30]=[CH:29][C:28]([Cl:31])=[CH:27][CH:26]=2)[CH2:20][CH2:19]1)(=[O:17])=[O:16])=[O:8])(C)(C)C>ClCCCl>[OH:5][NH:6][C:7]([C@H:9]1[CH2:14][CH2:13][CH2:12][CH2:11][N:10]1[S:15]([N:18]1[CH2:19][C... | 1 |
CO[C:3]([C:5]1[C:14]([C:15]([O:17]C)=O)=[C:13]([OH:19])[C:12]2[C:7](=[CH:8][C:9]([Cl:20])=[CH:10][CH:11]=2)[N:6]=1)=[O:4].Cl.[CH3:22][O:23][C:24]1[CH:29]=[CH:28][C:27]([NH:30][NH2:31])=[CH:26][CH:25]=1.C(N(CC)CC)C>C(O)C>[Cl:20][C:9]1[CH:10]=[CH:11][C:12]2[C:13](=[O:19])[C:14]3[C:15]([OH:17])=[N:31][N:30]([C:27]4[CH:28]... | 1 |
[NH2:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]2[N:8]([C@@H:27]3[CH2:32][CH2:31][CH2:30][N:29](C(OC(C)(C)C)=O)[CH2:28]3)[N:9]=[C:10]([C:11]3[CH:16]=[CH:15][C:14]([C:17](=[O:26])[NH:18][C:19]4[CH:24]=[C:23]([CH3:25])[CH:22]=[CH:21][N:20]=4)=[CH:13][CH:12]=3)[C:3]=12.[ClH:40]>>[ClH:40].[NH2:1][C:2]1[N:7]=[CH:6][N:5]=[C:4]2[N:8]([C@... | 2 |
COC=1C=C2CCN=C(C2=CC1OC)C>CO[H].C=O.CC[O-].[Na+]>OCC(C1=NCCC2=CC(=C(C=C12)OC)OC)CO | 3 |
C([C@H](O)C1=CC=CC=C1)(=O)O.CN[C@H]1[C@@H](CCCC1)O>>CN[C@H]1[C@@H](CCCC1)O | 5 |
ClC1=CC(=C(C=C1)N1CCN(CCC1)C(=O)OC(C)(C)C)[N+](=O)[O-]>>ClC1=CC(=C(C=C1)N1CCNCCC1)[N+](=O)[O-] | 5 |
C(C)(C)(C)OC(=O)N[C@H]([C@H]1CO1)CC1=CC=CC=C1.CC1=C(C=CC(=C1)C)CCCN>C([O-])([O-])=O.[Na+].[Na+]>C(C1=CC=CC=C1)[C@@H]([C@@H](CNCCCC1=C(C=C(C=C1)C)C)O)NC(OC(C)(C)C)=O | 3 |
[CH2:1]([C:5]1([N:24]([CH3:26])[CH3:25])[CH2:10][CH2:9][CH:8]([C:11]2[NH:12][C:13]3[C:18]([C:19]=2[CH2:20][CH2:21][CH2:22][OH:23])=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH2:7][CH2:6]1)[CH2:2][CH2:3][CH3:4].[Si]([Cl:31])(C)(C)C>C(OCC)(=O)C>[ClH:31].[CH2:1]([C:5]1([N:24]([CH3:26])[CH3:25])[CH2:6][CH2:7][CH:8]([C:11]2[NH:12][C... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([OH:11])=[O:10])=[CH:4][CH:3]=1>C1(C)C=CC=CC=1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:8][C:9]([O:11][C:5]([CH3:8])([CH3:6])[CH3:4])=[O:10])=[CH:6][CH:7]=1 | 2 |
NC1=C(C=CC=C1)C(C)=O>ClCCl.CCN(CC)CC>C(C)(=O)C1=C(C=CC=C1)NC(C)=O | 3 |
CC1(C=CC2=C(O1)C=C(C=C2)OC)C>CCO[H].[HH].[Pd]>COC1=CC=C2CCC(OC2=C1)(C)C | 3 |
[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([NH:6][CH2:7][C:8]2[CH:22]=[CH:21][C:11]([O:12][C:13]([CH3:20])([CH3:19])[C:14](OCC)=[O:15])=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl-].[NH4+]>CCOCC>[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([NH:6][CH2:7][C:8]2[CH:22]=[CH:21][C:11]([O:12][C:13]([CH3:20])([CH3:19])[CH2... | 1 |
[C:1]([NH:4][CH:5]1[CH:10]([CH:11]([O:22][C:23](=[O:25])[CH3:24])[CH:12]([O:18][C:19](=[O:21])[CH3:20])[CH2:13][O:14][C:15](=[O:17])[CH3:16])[O:9][C:8]([C:26]([O:28][CH3:29])=[O:27])=[CH:7][CH:6]1[N:30]=[N+]=[N-])(=[O:3])[CH3:2].O.[Cl-].[NH4+]>C(Cl)Cl.[Zn]>[C:1]([NH:4][CH:5]1[CH:10]([CH:11]([O:22][C:23](=[O:25])[CH3:24... | 1 |
OC=1C(=CC(=C2C3CCCCC3C(C12)=O)C)[N+](=O)[O-]>CCO[H].[Pd]>NC1=CC(=C2C3CCCCC3C(C2=C1O)=O)C | 3 |
C(=O)([O-])[O-].[K+].[K+].[C:7]1([S:13]([N:16]2[C:20]3=[N:21][CH:22]=[C:23]([OH:25])[CH:24]=[C:19]3[CH:18]=[C:17]2[C:26]([C:33]2[CH:38]=[CH:37][C:36]([S:39]([CH3:42])(=[O:41])=[O:40])=[CH:35][CH:34]=2)=[CH:27][CH:28]2[CH2:32][CH2:31][CH2:30][CH2:29]2)(=[O:15])=[O:14])[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[CH2:43]([O:45... | 1 |
C1(=CC=CC=C1)S(=O)(=O)N1C=CC2=CC=CN=C12.COC(C1=C(C(=C(C=C1)Cl)CBr)Cl)=O>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>ClC1=C(C(=O)OC)C=CC(=C1CC1=CC=2C(=NC=CC2)N1S(=O)(=O)C1=CC=CC=C1)Cl | 3 |
[NH2:1][C:2]1[CH:18]=[CH:17][CH:16]=[C:15]([Cl:19])[C:3]=1[C:4]([NH:6][CH:7]1[CH2:12][CH2:11][C:10](=[O:13])[NH:9][C:8]1=[O:14])=[O:5].[CH:20](OC)(OC)OC.C1(C)C=CC(S(O)(=O)=O)=CC=1>CO>[Cl:19][C:15]1[CH:16]=[CH:17][CH:18]=[C:2]2[C:3]=1[C:4](=[O:5])[N:6]([CH:7]1[CH2:12][CH2:11][C:10](=[O:13])[NH:9][C:8]1=[O:14])[CH:20]=[N... | 1 |
CC1(O[C@H]2[C@H](O1)[C@H]1[C@H]3[C@@H]([C@H]2O1)C(=O)NC3=O)OC>>OCN1C(=O)[C@@H]2[C@@H]3[C@@H]4[C@H](OC(O4)(OC)C)[C@@H]([C@@H]2C1=O)O3 | 5 |
[OH:1][C:2]1[N:3]=[CH:4][C:5]2[C:10]([C:11]=1[C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:9][CH:8]=[CH:7][CH:6]=2.[C:17]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C[CH:18]=1.C(O)C.CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1>[CH2:17]([O:1][C:2]1[N:3]=[CH:4][C:5]2[C:10]([C:11]=1[C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:9][CH:8]=[CH:7][CH:6... | 1 |
[Br:1][C:2]1[S:3][CH:4]=[CH:5][C:6]=1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].C(NC(C)C)(C)C.[Li].[Sn:21](Cl)([CH3:24])([CH3:23])[CH3:22]>C1COCC1.CCCCCC.C1COCC1>[Br:1][C:2]1[S:3][C:4]([Sn:21]([CH3:24])([CH3:23])[CH3:22])=[CH:5][C:6]=1[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12] | 1 |
C(C)(C)(C)OC(=O)NC1=CC(=C2CC(C(C2=C1)O)C(=O)OCC)F>ClCCl.C(C)N(CC)S(F)(F)F>C(C)(C)(C)OC(=O)NC1=CC(=C2CC(C(C2=C1)F)C(=O)OCC)F | 3 |
ClC1=CC(=C(NC2=NC=NC3=CC(=C(C=C23)OC)O)C=C1)F>>BrCCOC1=C(C=C2C(=NC=NC2=C1)NC1=C(C=C(C=C1)Cl)F)OC | 5 |
NC1=C(C(=O)NCC2=CC(=C(C=C2)Cl)Cl)C=CC=C1>O1CCOCC1.C(O)([O-])=O.[Na+].P12(=S)SP3(=S)SP(=S)(S1)SP(=S)(S2)S3>NC1=C(C=CC=C1)C(NCC1=CC(=C(C=C1)Cl)Cl)=S | 3 |
CN.ClC1=C(C(=C(C=C1)NS(=O)(=O)CCC)F)NC(=O)NC1=NC=NC(=C1)Cl>>ClC1=C(C(=C(C=C1)NS(=O)(=O)CCC)F)NC(=O)NC1=NC=NC(=C1)NC | 5 |
C(#N)C=1C=C(C(=O)Cl)C=CC1OC(C)C.ONC(C1=CC2=C(CCN(CC2)C(=O)OC(C)(C)C)C=C1)=N>N(C)(C)C=O.CCN(CC)CC>C(#N)C=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C1=CC2=C(CCN(CC2)C(=O)OC(C)(C)C)C=C1 | 3 |
C[O-].[Na+].C([O:6][C:7](=O)[CH:8]([C:14]1[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=1)[C:9](OCC)=[O:10])C.Cl.[CH:23]([NH2:25])=[NH:24]>CO>[C:17]1([CH3:20])[CH:18]=[CH:19][C:14]([C:8]2[C:9]([OH:10])=[N:24][CH:23]=[N:25][C:7]=2[OH:6])=[CH:15][CH:16]=1 | 1 |
C1(=CC=CC=C1)OC(NC=1N(N=C(C1)C1CC1)C)=O.NC=1C=C(C=NC1)C#CC=1C=NC(=NC1)N>>NC1=NC=C(C=N1)C#CC=1C=C(C=NC1)NC(=O)NC1=CC(=NN1C)C1CC1 | 5 |
ClC=1C(=NC=CC1)N1N=C(C=C1C(=O)Cl)C(F)(F)F.NC1=C(C(=O)N=S(CC[Si](C)(C)C)C)C=C(C=C1C)Cl>>ClC1=CC(=C(C(=C1)C(N=S(CC[Si](C)(C)C)C)=O)NC(=O)C=1N(N=C(C1)C(F)(F)F)C1=NC=CC=C1Cl)C | 5 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C[C@]12CC[C@@H]3C=4C=CC(=CC4CC[C@H]3[C@@H]1CCC2=O)O>CC(C)(C)[O-].[K+].C1CCCO1>CC12C(CCC1C1CCC=3C=C(C=CC3C1CC2)O)=C | 3 |
[N:1]1([C:10]2[CH:23]=[CH:22][C:13]([C:14]([N:16]3[CH2:20][CH2:19][C@@H:18]([OH:21])[CH2:17]3)=[O:15])=[CH:12][CH:11]=2)[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[CH:2]1.C(N(C(C)C)CC)(C)C.[CH3:33][S:34](Cl)(=[O:36])=[O:35]>ClCCl>[CH3:33][S:34]([O:21][C@@H:18]1[CH2:19][CH2:20][N:16]([C:14](=[O:15])[C:13]2[CH:22]=[CH:... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC1=C2N(C(C(=C1)NC1=CC(=NC=N1)NC(=O)C1CC1)=O)C(NC2=O)(C)C2=CC(=CC=C2)F>C1CCCO1.C1(=CC=NC=C1)N(C)C>NC1=CC(=NC=N1)NC1=CC=C2N(C1=O)C(NC2=O)(C)C2CCCC2 | 3 |
[C:1](Cl)(=[O:3])[CH3:2].[OH:5][C:6]1[C:15]([OH:16])=[CH:14][C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH:7]=1.N1C=CC=CC=1>C(OCC)(=O)C>[OH:5][C:6]1[C:15]([O:16][C:1](=[O:3])[CH3:2])=[CH:14][C:13]2[C:8]([CH:7]=1)=[CH:9][CH:10]=[CH:11][CH:12]=2 | 1 |
O1[C@@H](CCC1)COC=1C=C2C=COC(C2=CC1)=O.COC1CCN(CC1)CC=1C=C2CC[C@@H](CC2=CC1)N>>COC1CCN(CC1)CC=1C=C2CC[C@@H](CC2=CC1)N1C(C2=CC=C(C=C2C=C1)OC[C@H]1OCCC1)=O | 5 |
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