smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][S:2]([CH2:5][CH2:6][CH2:7][N:8]1[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]1)(=[O:4])=[O:3].C(N(CC)CC)C.[C:21]([C:25]1[N:30]=[CH:29][C:28]([C:31]2[N:32]([C:52](Cl)=[O:53])[C:33]([C:45]3[CH:50]=[CH:49][C:48]([Cl:51])=[CH:47][CH:46]=3)([CH3:44])[C:34]([C:37]3[CH:42]=[CH:41][C:40]([Cl:43])=[CH:39][CH:38]=3)([CH3:36])[N... | 1 |
[NH:1]1[CH2:4][CH:3]([CH2:5][O:6][C:7]2[C:16]([CH:17]3[CH2:19][CH2:18]3)=[CH:15][C:10]([C:11]([O:13][CH3:14])=[O:12])=[C:9]([F:20])[CH:8]=2)[CH2:2]1.[Cl:21][C:22]1[CH:27]=[CH:26][C:25]([CH:28](Cl)[C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)=[CH:24][CH:23]=1.C(=O)([O-])[O-].[K+].[K+].[I-].[Na+]>CC#N.CCOC(C)=O.[Cl-].[... | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([NH:11][C:12]2[CH:16]=[CH:15][S:14][C:13]=2[C:17]([O:19]C)=[O:18])(=[O:10])=[O:9])=[CH:4][CH:3]=1.[OH-].[Na+].CO>O1CCCC1>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([NH:11][C:12]2[CH:16]=[CH:15][S:14][C:13]=2[C:17]([OH:19])=[O:18])(=[O:9])=[O:10])=[CH:4][CH:3]=1 | 2 |
[ClH:1].[OH:2][CH:3]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH2:4][NH:5][CH2:6][CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][C:16](N)=[O:17])=[CH:11][CH:10]=1.S(=O)(=O)(O)O.[CH3:30][OH:31]>>[ClH:1].[OH:2][CH:3]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH2:4][NH:5][CH2:6][CH2:7][O:8][C:9]1[CH:14]=[CH:... | 1 |
COC1=C(C(=NC=N1)CN1C=C(C2=NC=C(C=C21)C)C(=O)O)C.F[C@@H](CN)C>>F[C@H](CNC(=O)C1=CN(C=2C1=NC=C(C2)C)CC2=NC=NC(=C2C)OC)C | 5 |
C(C)(=O)NC1=CC=C(S(=O)(=O)Cl)C=C1.NC=1SC(=NN1)CC>c1ccncc1>C(C)C1=NN=C(S1)NS(=O)(=O)C1=CC=C(C=C1)NC(C)=O | 3 |
IC1=CC=CC=C1.C(C=C)(=O)O>O.C([O-])([O-])=O.[K+].[K+].Cl[Pd]Cl>C(\C=C\C1=CC=CC=C1)(=O)O | 3 |
C(#N)CC(=O)OC(C)(C)C.ClC=1SC=C(N1)Cl>>ClC=1N=C(SC1)C(C(=O)OC(C)(C)C)C#N | 5 |
BrC=1C=NC=CC1C(F)(F)F.FC1=CC=2C3=C(N(C2C=C1)CC1=CC=C(C=C1)OC)C=CNC3=O>[Cu]I.O.C([O-])([O-])=O.[K+].[K+].N.CS(=O)C.OC=1C=CC=C2C=CC=NC12>FC1=CC=2C3=C(N(C2C=C1)CC1=CC=C(C=C1)OC)C=CN(C3=O)C=3C=NC=CC3C(F)(F)F | 3 |
F[C:2](F)(F)C(O)=O.C([Zn]CC)C.ICI.[I:16][C:17](=[CH2:37])[CH2:18][C@H:19]([CH2:28][O:29][Si:30]([CH3:36])([CH3:35])[C:31]([CH3:34])([CH3:33])[CH3:32])[O:20][Si:21]([CH3:27])([CH3:26])[C:22]([CH3:25])([CH3:24])[CH3:23]>ClCCCl>[I:16][C:17]1([CH2:18][C@H:19]([CH2:28][O:29][Si:30]([CH3:36])([CH3:35])[C:31]([CH3:34])([CH3:3... | 1 |
C1(=CC=CC=C1)C=1N=C(SC1)N1CC(CC1)C(=O)OC>>C1(=CC=CC=C1)C=1N=C(SC1)N1CC(CC1)C(=O)O | 5 |
Br[C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[C:4]([F:9])[CH:3]=1.[O:10]1[CH2:14][CH2:13][C:12](=[O:15])[CH2:11]1>C1COCC1>[F:9][C:4]1[CH:3]=[C:2]([C:12]2([OH:15])[CH2:13][CH2:14][O:10][CH2:11]2)[CH:7]=[C:6]([F:8])[CH:5]=1 | 2 |
COCC1=CC=C(C=C1)C(C)=O>O.O1CCOCC1.[Se](=O)=O>COCC1=CC=C(C=C1)C(=O)C=O | 3 |
C(#N)/C=C/S(=O)(=O)C1=CC=C(C=C1)C(C(=O)O)(C)C>ClCCl.N1CCCCC1.Cl.C(C)N=C=NCCCN(C)C.OC1=CC=CC=2NN=NC21>CC(C(N1CCCCC1)=O)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N | 3 |
ClC(=O)N=C=O.ONC(N(C1=CC=CC=C1)C(C)C)=O>>CC(C)N(C(=O)N1OC(NC1=O)=O)C1=CC=CC=C1 | 5 |
[C:1]([O:5][C:6]([CH2:8][C@@H:9]1[O:14][C:13]([CH3:16])([CH3:15])[O:12][C@H:11]([CH2:17][CH2:18][N:19]([CH:25]([C:29]2[CH:34]=[CH:33][C:32]([F:35])=[CH:31][CH:30]=2)C(O)=O)[C:20](=O)[CH:21]([CH3:23])[CH3:22])[CH2:10]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[C:36]([C:38]([O:40][CH2:41][C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:... | 2 |
C(C)OC(C)OC[C@@H]1N(C(CCC1)=O)CC#CCOCC#N>ClCCl.C(=O)(C(F)(F)F)O>OC[C@@H]1N(C(CCC1)=O)CC#CCOCC#N | 3 |
CC(C(C1=CC=CC=C1)NC=1C=C(C=CC1[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C)C>C(C)OCC.ClCCl.Cl>Cl.CC(C(C1=CC=CC=C1)NC1=C(C=CC(=C1)N1CCNCC1)[N+](=O)[O-])C | 3 |
[CH:1]1([NH:4][C:5]([C:7]2[CH:8]=[C:9]([F:31])[C:10]([CH3:30])=[C:11]([C:13]3[C:14]([C:27](O)=[O:28])=[CH:15][C:16]([C:19]([NH:21][CH2:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:20])=[CH:17][CH:18]=3)[CH:12]=2)=[O:6])[CH2:3][CH2:2]1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(CC)CC.[NH2:63][CH2:64][CH2:65... | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]([N:11]1[CH2:16][CH2:15][C:14]2[S:17][CH:18]=[CH:19][C:13]=2[CH2:12]1)[C:9]#[N:10].C(=O)([O-])[O-:21].[K+].[K+].CS(C)=O.OO.Cl>O.CO>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]([N:11]1[CH2:16][CH2:15][C:14]2[S:17][CH:18]=[CH:19][C:13]=2[CH2:12]1)[C:9]([NH2:10])=[... | 1 |
C(OC(C1[N:7]=[C:8]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[Cl:25])[N:9]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=2)C=1Br)=O)C.BrBr.C(OC(C1N=C(C2C=CC=CC=2Cl)N(C2C=CC(Cl)=CC=2)C=1)=O)C.[OH-].[Na+]>C(O)(=O)C>[Cl:25][C:20]1[CH:21]=[CH:22][CH:23]=[CH:24][C:19]=1[C:8]([NH:9][C:12]1[CH:17]=[CH:16][C:15]([Cl:... | 2 |
[C:1]1([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:2]([C:7]([NH:9][C:10]2[S:11][CH:12]=[C:13]([C:15]([O:17]CC)=[O:16])[N:14]=2)=[O:8])=[CH:3][CH:4]=[CH:5][CH:6]=1.[OH-].[Na+]>C(O)C>[C:1]1([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:2]([C:7]([NH:9][C:10]2[S:11][CH:12]=[C:13]([C:15]([OH:17])=[O:16])[N:14]=2)=... | 2 |
Cl.[NH2:2][OH:3].C([O-])(=O)C.[Na+].[N:9]1[C:17]2[CH:16]=[CH:15][N:14]=[CH:13][C:12]=2[NH:11][C:10]=1[C:18]1[C:30]2[C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[C:23](=O)[C:22]=2[CH:21]=[CH:20][CH:19]=1>C(O)C.O>[N:9]1[C:17]2[CH:16]=[CH:15][N:14]=[CH:13][C:12]=2[NH:11][C:10]=1[C:18]1[C:30]2[C:29]3[C:24](=[CH:25][CH:26... | 1 |
C(C)OC(CCN(C1CCC1)C1=NC(=NC=C1[N+](=O)[O-])Cl)=O>>ClC=1N=CC2=C(N(CCC(N2)=O)C2CCC2)N1 | 5 |
C1(CC1)C1=C(CC=2C=C3CCCOC3=CC2)C=C(C=C1)C1O[C@@H]([C@H]([C@@H]([C@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1>>O1CCCC2=CC(=CC=C12)CC=1C=C(C=CC1C1CC1)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO | 5 |
COC1=NC=CC(=C1)C=1N=C2N(N=CC=C2N2CC3CCC(C2)N3C(=O)OC(C)(C)C)C1>Cl>Cl.C12CN(CC(CC1)N2)C=2C=1N(N=CC2)C=C(N1)C1=CC(=NC=C1)OC | 3 |
C[Si](C)(C)C=[N+]=[N-].OC1=C(C2=C(N=C(S2)C)C=C1)C=O>CO[H].C1=CC=CC=C1>COC1=C(C2=C(N=C(S2)C)C=C1)C=O | 3 |
C[Mg]Cl.O1CCCC1.C(C)OC(=O)C1=C(C2=C(N=C(O2)C2=CC=C(C=C2)C)C=C1N)Cl>C1CCCO1>NC=1C(=C(C2=C(N=C(O2)C2=CC=C(C=C2)C)C1)Cl)C(C)(C)O | 3 |
[I-].C(C)OC(=O)C1=CC=C(C=2N1C=CN2)C[N+](C)(C)C.FC(S(=O)(=O)NCCCCN)(F)F>>FC(S(=O)(=O)NCCCCN1CC2=CN=C3C=CC=C(C1=O)N32)(F)F | 5 |
IC1=CC=C(OCCCCCC(=O)OCC)C=C1>>IC1=CC=C(OCCCCCC(=O)O)C=C1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[CH:17]=[C:16]([C:18](=[O:29])[CH2:19][N:20]2[CH2:25][CH2:24][N:23]([CH:26]([CH3:28])[CH3:27])[CH2:22][CH2:21]2)[CH:15]=[C:14]2[C:9]=1[CH2:10][N:11](CC1C=CC(OC)=CC=1)[C:12](=[O:38])[N:13]2[C:30]1[C:35]([Cl:36])=[CH:34][CH:33]=[CH:32][C:31]=1[Cl:37]>FC(F)(F)C(O)=O>[Cl:1... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([C:34]2[C:35](=[O:48])[N:36]([CH3:47])[C:37]([NH:40][C:41]3[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=3)=[N:38][CH:39]=2)[CH:5]=[CH:6][C:7]=1[O:8][C:9]1[CH:14]=[CH:13][N:12]=[C:11]2[N:15](CC3C=CC(OC)=CC=3)[N:16]=[C:17]([C:18]3[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=3)[C:10]=12>C(O)(C(F)(F)F)=O>[... | 1 |
[N+](=O)([O-])C=1C=C(C(=O)OC)C=C(C1OC1=CC(=CC=C1)OC)OCCOC1OCCCC1>CO[H].[HH].[Ni]>NC=1C=C(C(=O)OC)C=C(C1OC1=CC(=CC=C1)OC)OCCOC1OCCCC1 | 3 |
C(C)OC(C(=CN(C)C)C(C1=C(C=CC=C1)F)=O)=O.S(=O)(=O)(O)O.NC(S)=N>N(C)(C)C=O.C(C)(=O)[O-].[Na+]>C(C)OC(=O)C=1C(=NC(=NC1)SC)C1=C(C=CC=C1)F | 3 |
Br[C:2]1[C:7]([O:8][CH3:9])=[CH:6][C:5]2[O:10][CH2:11][C:12]3[C:16]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=[N:15][N:14]([C:22]4[CH:26]=[CH:25][S:24][CH:23]=4)[C:13]=3[C:4]=2[CH:3]=1.[O-]P(OP(OP([O-])([O-])=O)([O-])=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+]>C1COCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=C... | 2 |
[NH2:1][C:2]1[CH:23]=[CH:22][C:5]([CH2:6][N:7]2[C:11]([CH2:12][C:13]([O:15][CH3:16])=[O:14])=[C:10]([Cl:17])[N:9]=[C:8]2[CH2:18][CH2:19][CH2:20][CH3:21])=[CH:4][CH:3]=1.[CH:24](=O)[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1>C1COCC1>[CH2:24]([NH:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][N:7]2[C:11]([CH2:12][C:13]([O:15][CH3... | 1 |
ClC1=NC=C(C=N1)I.C(#C)C1=CC=C(C=C1)CC(C)NC(C)=O>O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].CC(CC)N>C(C)(CC)NC1=NC=C(C=N1)C#CC1=CC=C(C=C1)CC(C)NC(C)=O | 3 |
Cl[C:2]1[O:3][C:4]2[CH:10]=[CH:9][CH:8]=[CH:7][C:5]=2[N:6]=1.[NH:11]1[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]1>ClCCl>[N:11]1([C:2]2[O:3][C:4]3[CH:10]=[CH:9][CH:8]=[CH:7][C:5]=3[N:6]=2)[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]1 | 1 |
FC1C=C([C:12]2[N:17]=[C:16]3[N:18]([CH2:21][C:22]4[CH:23]=[C:24]5[C:29](=[CH:30][CH:31]=4)[N:28]=[CH:27][CH:26]=[CH:25]5)[N:19]=[N:20][C:15]3=[CH:14][CH:13]=2)C=CC=1C(NC)=O.[CH2:32]([O:34]C([Sn](CCCC)(CCCC)CCCC)=C)[CH3:33].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[Pd].C1(C)C=CC=CC=1>[N:28]1[C:29]2[C:24](=[CH:23][C:22]([C... | 2 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:14]=1[C:10]([CH2:11][CH2:12][NH2:13])=[CH:9][NH:8]2.Cl.[CH3:16]OC1C=CC=C2C=1C(CCN)=CN2.O.[OH-].[Na+]>>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]2[C:14]=1[C:10]1[CH2:11][CH2:12][NH:13][CH2:16][C:9]=1[NH:8]2 | 2 |
C(C)(C)(C)OC(=O)N(C1=C(C=C(C=C1)NC1=NC=C2CCN(CC2=C1)C1=C(C2=C(OCCN2C(=O)OC(C)(C)C)N=C1)C)C)CCN1CCOCC1>ClCCl.C(=O)(C(F)(F)F)O>CC1=C(C=CC(=C1)NC=1N=CC=2CCN(CC2C1)C1=C(C2=C(OCCN2)N=C1)C)NCCN1CCOCC1 | 3 |
CC1=CC(=NC2=CC=C(C=C12)C1=CC2=CN(N=C2C=C1)C)O>P(=O)(Cl)(Cl)Cl.C(O)([O-])=O.[Na+]>ClC1=NC2=CC=C(C=C2C(=C1)C)C1=CC2=CN(N=C2C=C1)C | 3 |
[OH:1][C:2]1([CH2:17]N)[C:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]=2[O:6][C:5]2[CH:13]=[CH:14][CH:15]=[CH:16][C:4]=2[CH2:3]1>O.C(O)(=O)C>[CH:13]1[C:5]2[O:6][C:7]3[CH:8]=[CH:9][CH:10]=[CH:11][C:12]=3[CH2:17][C:2](=[O:1])[CH2:3][C:4]=2[CH:16]=[CH:15][CH:14]=1 | 1 |
CS(=O)(=O)Cl.ClC=1C=CC(=C(CN2C(NC3=CC(=C(C=C3C2=O)OC(F)(F)F)CN2CCNCC2)=O)C1)S(=O)(=O)CC>>ClC=1C=CC(=C(CN2C(NC3=CC(=C(C=C3C2=O)OC(F)(F)F)CN2CCN(CC2)S(=O)(=O)C)=O)C1)S(=O)(=O)CC | 5 |
[C:1]([C:4]1[C:13](=[O:14])[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[O:6][CH:5]=1)(=[O:3])[CH3:2].[C:15]([CH2:17][O:18][C:19]1[CH:20]=[C:21]([CH:24]=[CH:25][CH:26]=1)[CH:22]=O)#[N:16]>>[C:15]([CH2:17][O:18][C:19]1[CH:20]=[C:21]([CH:22]=[CH:2][C:1]([C:4]2[C:13](=[O:14])[C:12]3[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=3)[O:6... | 2 |
O([K])C#N.C(C)(=O)N1CCN(CC1)C1=CC=C(C=C1)NC1=NC=C(C(=N1)NCC1CCNCC1)C(=O)N>C(C)(=O)O.C>C(C)(=O)N1CCN(CC1)C1=CC=C(C=C1)NC1=NC=C(C(=N1)NCC1CCN(CC1)C(N)=O)C(=O)N | 3 |
C([O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][N:15]1[C:23]2[C:22](Cl)=[N:21][CH:20]=[N:19][C:18]=2[CH:17]=[CH:16]1)(=O)C1C=CC=CC=1.[Cl:25][C:26]1[CH:27]=[C:28]([CH:30]=[CH:31][C:32]=1[O:33][C:34]1[CH:42]=[CH:41][CH:40]=[C:39]2[C:35]=1[CH:36]=[CH:37][NH:38]2)[NH2:29].Cl.N1C=CC=CC=1.[OH-].[Na+].[Cl-].[NH4+]>C(O)(C)C>[Cl:... | 2 |
N(=[N+]=[N-])C1=C(C(=C(C(=O)OC)C=C1SCC1=CC=CC=C1)NC1=C(C=CC=C1)F)F>>NC1=C(C(=C(C(=O)OC)C=C1SCC1=CC=CC=C1)NC1=C(C=CC=C1)F)F | 5 |
Cl[C:2]1[N:11]=[C:10]([C:12]2[CH:20]=[CH:19][CH:18]=[C:17]3[C:13]=2[C:14]([CH3:31])=[CH:15][N:16]3[S:21]([C:24]2[CH:30]=[CH:29][C:27]([CH3:28])=[CH:26][CH:25]=2)(=[O:23])=[O:22])[CH:9]=[C:8]([CH3:32])[C:3]=1[C:4]([O:6][CH3:7])=[O:5].[CH2:33]([Sn](CCCC)(CCCC)C=C)[CH2:34]CC>CN(C=O)C>[CH3:32][C:8]1[C:3]([C:4]([O:6][CH3:7]... | 1 |
C(C)(C)(C)OC(=O)N1[C@@H](CCC1)CN(C)C>Cl.O1CCOCC1>Cl.Cl.CN(C[C@H]1NCCC1)C | 3 |
O[CH2:2][C:3]1[C:4]2[N:5]([CH:9]=[CH:10][N:11]=2)[CH:6]=[CH:7][CH:8]=1.[Cl:12][C:13]1[CH:22]=[CH:21][C:16]2[N:17]=[C:18]([SH:20])[NH:19][C:15]=2[CH:14]=1>>[Cl:12][C:13]1[CH:22]=[CH:21][C:16]2[NH:17][C:18]([S:20][CH2:2][C:3]3[C:4]4[N:5]([CH:9]=[CH:10][N:11]=4)[CH:6]=[CH:7][CH:8]=3)=[N:19][C:15]=2[CH:14]=1 | 1 |
N1=C(C=CC2=CC=CC=C12)C=O>>N1=C(C=CC2=CC=CC=C12)CO | 5 |
F[C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[C:4]([N+:12]([O-:14])=[O:13])[CH:3]=1.[Cl:15][C:16]1[CH:17]=[C:18]([C:23]2([C:28]([F:31])([F:30])[F:29])[CH2:27][CH2:26][NH:25][CH2:24]2)[CH:19]=[C:20]([Cl:22])[CH:21]=1.C(=O)([O-])[O-].[K+].[K+].O>CN1CCCC1=O>[Cl:22][C:20]1[CH:19]=[C:18]([C:23]2([C:28]([F:31])([F:... | 1 |
Cl.[Cl:2][C:3]1[CH:4]=[CH:5][C:6]([O:26][CH2:27][CH:28]([CH3:30])[CH3:29])=[C:7]([C:9](F)(F)[C:10]2[S:11][CH:12]=[C:13]([C:15]3[NH:19][C:18]4[CH:20]=[CH:21][CH:22]=[CH:23][C:17]=4[N:16]=3)[N:14]=2)[CH:8]=1.NC1C=C(C=CC=1N)[C:35]([O:37][CH3:38])=[O:36]>>[Cl:2][C:3]1[CH:4]=[CH:5][C:6]([O:26][CH2:27][CH:28]([CH3:30])[CH3:2... | 2 |
COC=1C=C(C(=O)N(CCC2NCCC2)CC(=CC2=CC=CC=C2)C)C=C(C1OC)OC>ClCCl.C(O)([O-])=O.[Na+].BrCC>C(C)N1C(CCC1)CCN(C(C1=CC(=C(C(=C1)OC)OC)OC)=O)CC(=CC1=CC=CC=C1)C | 3 |
COC1=CC=C(C=C1)B(O)O.N1C=CC=C1>>C(C)OC(=O)C1=CNC=C1 | 5 |
Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[C:8](=[O:12])[CH2:7][CH2:6][CH2:5]2.[CH3:13]B(O)O.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>C1COCC1.CC([O-])=O.CC([O-])=O.[Pd+2]>[CH3:13][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[C:8](=[O:12])[CH2:7][CH2:6][CH2:5]2 | 1 |
ClC1C=C(C(Cl)=O)C=C(Cl)C=1.[Cl:12][C:13]1[CH:14]=[C:15]([CH:17]=[CH:18][C:19]=1[O:20][C:21]1[C:30]2[C:25](=[CH:26][C:27]([O:33][CH3:34])=[C:28]([O:31][CH3:32])[CH:29]=2)[N:24]=[CH:23][CH:22]=1)[NH2:16].[Cl:35][C:36]1[CH:37]=[C:38]([C:43]([N:45]=[C:46]=[S:47])=[O:44])[CH:39]=[C:40]([Cl:42])[CH:41]=1>C1(C)C=CC=CC=1.C(O)C... | 1 |
I[C:2]1[CH:7]=[CH:6][C:5]([CH3:8])=[CH:4][C:3]=1[CH3:9].[P:10]([O:17]CC)([O:14][CH2:15][CH3:16])[O:11][CH2:12][CH3:13]>C(#N)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH2:12]([O:11][P:10]([C:2]1[CH:7]=[CH:6][C:5]([CH3:8])=[CH:4][C:3]=1[CH3:9])(=[O:17])[O:14][CH2:15][CH3:16])[CH3:13] | 1 |
BrCCO.FC(C1=CC=2N3C4=C(C=CC=C4SC2C=C1)C(NC3=O)=O)(F)F>N(C)(C)C=O.[H-].[Na+]>OCCN1C(N2C3=C(C=CC=C3SC=3C=CC(=CC23)C(F)(F)F)C1=O)=O | 3 |
[Cl:1][C:2]1[N:3]=[N:4][C:5](Cl)=[CH:6][CH:7]=1.[S:9]1[CH:13]=[C:12]([CH2:14][OH:15])[N:11]=[CH:10]1>>[Cl:1][C:2]1[N:3]=[N:4][C:5]([O:15][CH2:14][C:12]2[N:11]=[CH:10][S:9][CH:13]=2)=[CH:6][CH:7]=1 | 1 |
Cl.CC1(CNC1)O.ClC1=C(C=CC=C1C1=C2C=CN(C2=CC=C1)C1=CC(=C(C(=C1)OC)C=O)OC)C1=CC=C(C(=N1)OC)CN(C(OC(C)(C)C)=O)C[C@H]1NC(CC1)=O>CO[H].ClCCl.C(C)(=O)O.C(#N)[BH3-].[Na+]>ClC1=C(C=CC=C1C1=C2C=CN(C2=CC=C1)C1=CC(=C(C(=C1)OC)CN1CC(C1)(C)O)OC)C1=CC=C(C(=N1)OC)CNC[C@@H]1CCC(N1)=O | 3 |
COCOC1=CC=C(C=C1)C[C@@H](COC)NC[C@@H](COC1=CC=CC=C1)O>CO[H].Cl.O1CCOCC1>Cl.O[C@@H](CN[C@@H](CC1=CC=C(C=C1)O)COC)COC1=CC=CC=C1 | 3 |
[CH3:1][N:2]([CH2:13][C:14]1[NH:18][C:17]2[CH:19]=[CH:20][CH:21]=[C:22]([N:23]3[CH2:28][CH2:27][NH:26][CH2:25][CH2:24]3)[C:16]=2[N:15]=1)[CH:3]1[C:12]2[N:11]=[CH:10][CH:9]=[CH:8][C:7]=2[CH2:6][CH2:5][CH2:4]1.[CH:29](=O)[CH:30]([CH3:32])[CH3:31]>>[CH3:1][N:2]([CH2:13][C:14]1[NH:18][C:17]2[CH:19]=[CH:20][CH:21]=[C:22]([N... | 2 |
[C:1]([C:4]1[O:8][C:7]2[CH:9]=[CH:10][CH:11]=[CH:12][C:6]=2[CH:5]=1)(=[O:3])[CH3:2].[CH:13](=O)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1.Cl>CO>[O:8]1[C:4]([C:1](=[O:3])[CH:2]=[CH:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)=[CH:5][C:6]2[CH:12]=[CH:11][CH:10]=[CH:9][C:7]1=2 | 1 |
NC1=CN=NC=C1.C(C)(C)(C)C1=CC=C(C=C1)N1C(N(C(C1=O)(C)C)CC1=CC(=NC=C1)Cl)=O>>C(C)(C)(C)C1=CC=C(C=C1)N1C(N(C(C1=O)(C)C)CC1=CC(=NC=C1)NC1=CN=NC=C1)=O | 5 |
C(O[CH2:5][CH:6]1[CH2:35][CH2:34][N:9]2[C:10]3[C:15]([C:16]([C:17]4[C:18](=O)[O:19][C:20](=[O:32])[C:21]=4[C:22]4[C:30]5[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=5)[N:24]([CH3:31])[CH:23]=4)=[C:8]2[CH2:7]1)=[CH:14][CH:13]=[CH:12][CH:11]=3)(=O)C.[N:36]1C(C)=CC(C)=CC=1C.FC(F)(F)S(OS(C(F)(F)F)(=O)=O)(=O)=O.[NH:60]1[CH2:65][CH... | 1 |
[OH:1][C:2]1[C:3]([C:19]([O:21]CC)=[O:20])=[C:4]([CH2:15][CH:16]([CH3:18])[CH3:17])[NH:5][C:6](=[O:14])[C:7]=1[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.Cl>[OH-].[Na+]>[OH:1][C:2]1[C:3]([C:19]([OH:21])=[O:20])=[C:4]([CH2:15][CH:16]([CH3:18])[CH3:17])[NH:5][C:6](=[O:14])[C:7]=1[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9... | 2 |
BrCCCBr.O=C1C(=CNN1)C1=CC=C(C(=O)OC)C=C1>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>N1=CC(=C2OCCCN21)C2=CC=C(C(=O)OC)C=C2 | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.ClS(=O)(=O)C1=CC=C(C(=O)O)C=C1.C(C)(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.ClC1=C(C=C(N)C=C1)C1=NC=CC=C1>C(=O)(C(F)(F)F)O>ClC1=C(C=C(C=C1)NC(C1=CC=C(C=C1)S(=O)(=O)N1CCNCC1)=O)C1=NC=CC=C1 | 3 |
CC1C(N(CC1)CCCN1C(C2=CC=CC=C2C1=O)=O)=O>C1CCCO1.CO[H].O.NN>NCCCN1C(CCC1C)=O | 3 |
ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(=O)C1=CC=C(C=C1)NC(OC(C)(C)C)=O)C1=CN(C2=CC=CC=C12)S(=O)(=O)C1=CC=CC=C1>>ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(=O)C1=CC=C(C=C1)NC(OC(C)(C)C)=O)C1=CNC2=CC=CC=C12 | 5 |
FC1C=C(F)C=CC=1C1C=C(CN2C(=O)C3=CC=CC=C3C2=O)[C:12](=[O:19])N(CC(C)C)N=1.[C:32]([C:35]1[C:36](=[O:60])[N:37]([CH2:50][CH2:51][CH2:52][C:53]2[CH:58]=[CH:57][C:56]([Cl:59])=[CH:55][CH:54]=2)[N:38]=[C:39]([C:41]2[CH2:42][C:43]([F:49])(OC)[CH:44]=[CH:45][CH:46]=2)[CH:40]=1)([OH:34])=O>>[Cl:59][C:56]1[CH:57]=[CH:58][C:53]([... | 2 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]2[C:9]3[N:10]([CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]Cl)[C:11]4[C:16]([C:17]=3[CH2:18][CH2:19][S:20][C:5]=2[CH:4]=1)=[CH:15][CH:14]=[CH:13][CH:12]=4.[NH:27]1[CH2:32][CH2:31][CH2:30][CH2:29][CH2:28]1>[I-].C([N+](CCCC)(CCCC)CCCC)CCC.CN(C=O)C.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:8]=[CH:7]... | 2 |
CC1=NN2C(NC(C(=C2CCC)CC2=CC=C(C=C2)C=2C(=CC=CC2)C#N)=O)=N1.C1(=CC=CC=C1)C1(CC1)CO>C1CCCO1.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>CC1=NN2C(N(C(C(=C2CCC)CC2=CC=C(C=C2)C=2C(=CC=CC2)C#N)=O)CC2(CC2)C2=CC=CC=C2)=N1 | 3 |
[Br:1][C:2]1[C:3]([CH3:11])=[C:4]([CH2:9][OH:10])[CH:5]=[C:6]([CH3:8])[CH:7]=1.[Li+].[Cl-].C[CH2:15][O:16]C(C)=O>FC(F)(F)C(O)=O.CO.Cl[Pd]Cl>[Br:1][C:2]1[CH:7]=[C:6]([CH3:8])[C:5]2[C:15](=[O:16])[O:10][CH2:9][C:4]=2[C:3]=1[CH3:11] | 1 |
C[Si](NO[Si](C)(C)C)(C)C.C(#N)\N=C(\NC1=CC(=CC(=C1)Cl)Cl)/SC>C(Cl)(Cl)(Cl)Cl>ClC=1C=C(C=C(C1)Cl)NC1=NC(=NO1)N | 3 |
[CH:1]1[CH:6]=[CH:5][C:4]([NH:7][C:8]([NH:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)=[S:9])=[CH:3][CH:2]=1.CI.[CH2:19](O)C>O>[CH3:19][S:9][C:8](=[N:7][C:4]1[CH:3]=[CH:2][CH:1]=[CH:6][CH:5]=1)[NH:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1 | 1 |
O=C1C=C(OC2=C1C=C1C=CC(=NC1=C2CCC)C(=O)OCC)C(=O)OCC>CO[H].[OH-].[Na+]>O=C1C=C(OC2=C1C=C1C=CC(=NC1=C2CCC)C(=O)O)C(=O)O | 3 |
C[CH2:2][C:3]([C:12]1[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][CH:13]=1)([C:5]1[CH:10]=[CH:9][C:8]([OH:11])=[CH:7][CH:6]=1)C>C(Cl)Cl>[CH3:2][CH:3]([C:5]1[CH:10]=[CH:9][C:8]([OH:11])=[CH:7][CH:6]=1)[C:12]1[CH:13]=[CH:14][C:15]([OH:18])=[CH:16][CH:17]=1 | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[O:11][CH2:10][CH2:9][N:8]3[C:12]([C:18]([NH:20][CH:21]4[CH2:26][CH2:25][O:24][CH2:23][CH2:22]4)=[O:19])=[C:13]([C:15]([NH2:17])=[O:16])[N:14]=[C:7]3[C:6]=2[CH:27]=1.[C:28]([C@:30]1([OH:37])[CH2:34][CH2:33][N:32]([CH3:35])[C:31]1=[O:36])#[CH:29]>>[OH:37][C@@:30]1([C:28]#[C:29][C:2]2[CH:3]=[CH... | 1 |
C(C)OC(=O)N1CCNCC1.C(=O)(O)CC(=O)NC1=CC2=CC=CC=C2C=C1>ClCCl.CCN(CC)CC.C(C)(=O)OCC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C)OC(=O)N1CCN(CC1)C(=O)CC(=O)NC1=CC=CC2=CC=CC=C12 | 3 |
CC(NC(C1C=CC2C(=CC=CC=2)C=1OCC1C=NC(OCC(F)(F)F)=CC=1)=O)(C)C(O)=O.C[O:35][C:36](=[O:68])[C:37]([CH3:67])([NH:40][C:41]([C:43]1[CH:52]=[CH:51][C:50]2[C:45](=[CH:46][CH:47]=[CH:48][CH:49]=2)[C:44]=1[O:53][CH2:54][C:55]1[CH:56]=[N:57][C:58]([O:61][CH2:62][C:63]([F:66])([F:65])[F:64])=[CH:59][CH:60]=1)=[O:42])[CH2:38][CH3:... | 1 |
IC=1C(=NC(=CC1)C(F)(F)F)O>N(C)(C)C=O.Cl.[O-]S(=O)(=S)[O-].[Na+].[Na+].ClN1C(=O)N(C(=O)C1(C)C)Cl>ClC=1C=C(C(=NC1C(F)(F)F)O)I | 3 |
S1C=C(C=C1)B(O)O.BrC=1C=C(C(=C2N=CC=NC12)C(=O)NCC(=O)OCC)O>>OC=1C(=C2N=CC=NC2=C(C1)C1=CSC=C1)C(=O)NCC(=O)O | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:13])[C:9]([F:12])([F:11])[F:10])=[C:4](I)[CH:3]=1.[C:15]1(B(O)O)[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].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]Cl.[Fe+2]>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O... | 2 |
C(C=C)(=O)Cl.C(#N)C[C@H]1CN(CCN1)C1=CC(=NC(=N1)C=1C=NC=CC1)C(=O)NC1=CC(=CC2=CC=CC=C12)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>C(#N)C[C@H]1CN(CCN1C(C=C)=O)C1=CC(=NC(=N1)C=1C=NC=CC1)C(=O)NC1=CC(=CC2=CC=CC=C12)O | 3 |
[Cl:1][C:2]1[CH:11]=[C:10]([C:12]([OH:14])=O)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[NH2:15][C:16]1[C:26]([CH3:27])=[CH:25][C:19]([C:20]([O:22][CH2:23][CH3:24])=[O:21])=[CH:18][C:17]=1[CH3:28].C(N(CC)C(C)C)(C)C.CCCP1(OP(CCC)(=O)OP(CCC)(=O)O1)=O>C(Cl)Cl.O>[Cl:1][C:2]1[CH:11]=[C:10]([C:12]([NH:15][C:16]2[C:17](... | 2 |
C(C)OC(CC(C(F)(F)F)=O)=O>BrBr>BrC(C(=O)OCC)C(C(F)(F)F)=O | 3 |
ClC=1C=CC(=NC1)O.ClC1=NC(=C2N(C(=NC2=N1)N1[C@@H](COCC1)C1=CC=CC=C1)C[C@@H]1CC[C@H](CC1)C)Cl>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C=CC(N(C1)C1=C2N(C(=NC2=NC(=N1)Cl)N1[C@@H](COCC1)C1=CC=CC=C1)C[C@@H]1CC[C@H](CC1)C)=O | 3 |
C([O:4][CH2:5][C:6]1[N:7]([CH2:20][CH:21]2[CH2:26][CH2:25][O:24][CH2:23][CH2:22]2)[C:8]2[C:17]3[CH:16]=[CH:15][C:14]([Br:18])=[CH:13][C:12]=3[N:11]=[CH:10][C:9]=2[N:19]=1)(=O)C.C(=O)(O)[O-].[Na+].[OH-].[NH4+:33].C1(S(Cl)(=O)=O)C=CC=CC=1>O.C(Cl)(Cl)Cl>[NH2:33][C:10]1[C:9]2[N:19]=[C:6]([CH2:5][OH:4])[N:7]([CH2:20][CH:21]... | 1 |
NC1=CC=CC=C1.C(C=C)OC1=CC(=CC2=C1OC(O2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)Cl>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>OC1=CC(=CC2=C1OC(O2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)OC2=CC(=CC=1OC(OC12)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC(C)... | 3 |
[N+](=O)([O-])C=1C=C(C=C(C(=O)O)C1)C(=O)O>>C(C)(C)(C)OC(C1=CC(C(=O)O)=CC(=C1)[N+](=O)[O-])=O | 5 |
CC1=CC(=NC=2N1C=C(N2)\C=C\C=2N(C=C(N2)C=2SC=CC2)C)C>CO[H].[HH].[Pd]>CC1=CC(=NC=2N1C=C(N2)CCC=2N(C=C(N2)C=2SC=CC2)C)C | 3 |
Br[Zn]CC(C)(C)C.ClC1=NC2=CC=CC(=C2C=C1)Cl>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.[Cl-].[NH4+].COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>ClC1=C2C=CC(=NC2=CC=C1)CC(C)(C)C | 3 |
ClC1=CC=C(C=C1)SCC=1OC=C(C(C1)=O)OCC1=CC=C(C=C1)OC>C(C)OCC.ClCCl.C(=O)(C(F)(F)F)O>ClC1=CC=C(C=C1)SCC=1OC=C(C(C1)=O)O | 3 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)NC(C(C(=O)OC)O)CC)CC(C)C>C1CCCO1.[OH-].[Na+]>C(C)(C)(C)OC(=O)N[C@H](C(=O)NC(C(C(=O)O)O)CC)CC(C)C | 3 |
[CH2:1]([C:5]1[NH:6][C:7]([CH:11]=[O:12])=[C:8]([Cl:10])[N:9]=1)[CH2:2][CH2:3][CH3:4].C(=O)([O-])[O-].[K+].[K+].[I:19][C:20]1[CH:27]=[CH:26][C:23]([CH2:24]Br)=[CH:22][CH:21]=1>CN(C)C=O>[CH2:1]([C:5]1[N:6]([CH2:24][C:23]2[CH:26]=[CH:27][C:20]([I:19])=[CH:21][CH:22]=2)[C:7]([CH:11]=[O:12])=[C:8]([Cl:10])[N:9]=1)[CH2:2][C... | 1 |
[Br:1][C:2]1[CH:3]=[N:4][C:5](Cl)=[N:6][CH:7]=1.[NH:9]1[CH:13]=[CH:12][N:11]=[N:10]1.C(=O)([O-])[O-].[K+].[K+].O>CN1CCCC1=O>[Br:1][C:2]1[CH:3]=[N:4][C:5]([N:9]2[CH:13]=[CH:12][N:11]=[N:10]2)=[N:6][CH:7]=1 | 2 |
C1(=CC=CC=C1)N=C=O.[Si](C)(C)(C(C)(C)C)OC1=C(C=CC(=C1)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H](CC1)N>>OC1=C(C=CC(=C1)O)[C@H]1CC[C@H](CC1)NC(=O)NC1=CC=CC=C1 | 5 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.