smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
N[C@@H](CO)CCCC.FC1=C(COC=2C=3N(C=CC2F)C(=C(N3)C)C(=O)O)C(=CC=C1)F>>FC1=C(COC=2C=3N(C=CC2F)C(=C(N3)C)C(=O)N[C@@H](CO)CCCC)C(=CC=C1)F | 5 |
O=C1CC2C(CN(C2)C(=O)OCC2=CC=CC=C2)C1>C1CCCO1.BrC1=CC=CC=C1.C(C)(CC)[Li]>OC1(CC2C(CN(C2)C(=O)OCC2=CC=CC=C2)C1)C1=CC=CC=C1 | 3 |
Cl.ClC=1C(=C(NC2=NC=NC3=CC(=C(C=C23)O[C@H]2CNCC2)OC)C=CC1)F>C=O.C(=O)O>ClC=1C(=C(NC2=NC=NC3=CC(=C(C=C23)O[C@H]2CN(CC2)C)OC)C=CC1)F | 3 |
CC(C(=O)NOC1OCCCC1)(CCN1C=NC(=C1)C1=CC=CC=C1)S(=O)(=O)C>ClCCl.Cl.O1CCOCC1>ONC(C(CCN1C=NC(=C1)C1=CC=CC=C1)(S(=O)(=O)C)C)=O | 3 |
[C:1]([O:13]C)(=O)[C:2]1[CH:11]=[CH:10][C:5](C(OC)=O)=[CH:4][CH:3]=1.C1(P(=O)(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:35]([Cl:38])(Cl)=[O:36].[Cl-:39].C(OC)(=O)C1C=CC(C([O-])=O)=CC=1>>[C:35]([Cl:38])(=[O:36])[C:5]1[CH:10]=[CH:11][C:2]([C:1]([Cl:39])=[O:13])=[CH:3][CH:4]=1 | 1 |
C1C=CC(P(C2C(C3C(P(C4C=CC=CC=4)C4C=CC=CC=4)=CC=C4C=3C=CC=C4)=C3C(C=CC=C3)=CC=2)C2C=CC=CC=2)=CC=1.Cl[C:48]1[N:49]=[CH:50][C:51]2[N:56]([CH3:57])[CH:55]=[C:54]([C:58]3[CH2:63][CH2:62][N:61]([C:64]([CH:66]4[CH2:70][CH2:69][CH2:68][CH2:67]4)=[O:65])[CH2:60][CH:59]=3)[C:52]=2[N:53]=1.[C:71]1([C:77]([C:79]2[CH:84]=[CH:83][CH:82]=[CH:81][CH:80]=2)=[NH:78])[CH:76]=[CH:75][CH:74]=[CH:73][CH:72]=1.CC(C)([O-])C.[Na+]>O1CCOCC1.CC([O-])=O.CC([O-])=O.[Pd+2].O.C(Cl)Cl.CCOC(C)=O>[CH:66]1([C:64]([N:61]2[CH2:62][CH2:63][C:58]([C:54]3[C:52]4[N:53]=[C:48]([N:78]=[C:77]([C:71]5[CH:76]=[CH:75][CH:74]=[CH:73][CH:72]=5)[C:79]5[CH:84]=[CH:83][CH:82]=[CH:81][CH:80]=5)[N:49]=[CH:50][C:51]=4[N:56]([CH3:57])[CH:55]=3)=[CH:59][CH2:60]2)=[O:65])[CH2:70][CH2:69][CH2:68][CH2:67]1 | 2 |
ClC=1C(N(C=CN1)C1=CC=C(C=C1)F)=O>>FC1=CC=C(C=C1)N1C(C(=NC=C1)C#N)=O | 5 |
N=C=N.FC(C=1C=C(CN)C=CC1)(F)F.FC1=CC=C(C=C1)N1N=CC(=C1C(F)(F)F)C(=O)O>>FC(C=1C=C(CNC(=O)C=2C=NN(C2C(F)(F)F)C2=CC=C(C=C2)F)C=CC1)(F)F | 5 |
BrC1=CC=C(C2=CC=CC=C12)Br>N(C)(C)C=O.C1CCCO1.C(CCC)[Li]>BrC1=CC=C(C2=CC=CC=C12)C=O | 3 |
COC(=C(C)C)C1=CC=C(C=C1)SC>>CC1(C(O1)(C1=CC=C(C=C1)S(=O)(=O)C)OC)C | 5 |
C1(O[C:8](=[O:29])[NH:9][C:10]2[S:14][N:13]=[C:12]([O:15][CH2:16][C:17]3[C:22]([F:23])=[CH:21][C:20]([CH3:24])=[CH:19][C:18]=3[F:25])[C:11]=2[C:26](=[O:28])[NH2:27])C=CC=CC=1.[N:30]1([CH2:35][CH2:36][CH2:37][CH2:38][NH2:39])[CH2:34][CH2:33][CH2:32][CH2:31]1>>[F:23][C:22]1[CH:21]=[C:20]([CH3:24])[CH:19]=[C:18]([F:25])[C:17]=1[CH2:16][O:15][C:12]1[C:11]([C:26]([NH2:27])=[O:28])=[C:10]([NH:9][C:8]([NH:39][CH2:38][CH2:37][CH2:36][CH2:35][N:30]2[CH2:34][CH2:33][CH2:32][CH2:31]2)=[O:29])[S:14][N:13]=1 | 1 |
[C:1]1([CH:8]=[CH:7][C:5]([OH:6])=[CH:4][CH:3]=1)[OH:2].[C:9](O)(=[O:18])[CH:10]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)O.S(=O)(=O)(O)O>C(O)(=O)C>[OH:2][C:1]1[CH:8]=[CH:7][C:5]2[O:6][C:9](=[O:18])[CH:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[C:4]=2[CH:3]=1 | 1 |
[CH3:1][N:2]1[C:11]([CH2:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH:22]3[O:24][CH2:23]3)=[C:16]([O:25][CH3:26])[CH:15]=2)=[CH:10][C:9]2[C:4](=[CH:5][C:6]([O:27][CH3:28])=[CH:7][CH:8]=2)[C:3]1=[O:29].[CH:30]([NH2:33])([CH3:32])[CH3:31]>>[CH3:1][N:2]1[C:11]([CH2:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH:22]([OH:24])[CH2:23][NH:33][CH:30]([CH3:32])[CH3:31])=[C:16]([O:25][CH3:26])[CH:15]=2)=[CH:10][C:9]2[C:4](=[CH:5][C:6]([O:27][CH3:28])=[CH:7][CH:8]=2)[C:3]1=[O:29] | 1 |
C(C=1C(O)=CC=CC1)(=O)OC.BrCCOC1=CC=CC=C1>>O(C1=CC=CC=C1)CCOC1=C(C(=O)OC)C=CC=C1 | 5 |
C12CN(CC(CNC1)O2)CCCOC2=CC=C(C#N)C=C2.CS(=O)(=O)N(CCOS(=O)(=O)C)CCOC1=CC=CC=C1>>C(#N)C1=CC=C(OCCCN2CC3CN(CC(C2)O3)CCN(S(=O)(=O)C)CCOC3=CC=CC=C3)C=C1 | 5 |
IC=1C=C(C=CC1)OC.BrC=1C=NNC1>>BrC=1C=NN(C1)C1=CC(=CC=C1)OC | 5 |
CC1=NN(C2=CC=C(C=C12)C1=C(N=C2N1C=CC=N2)C2=NC(=CC=C2)C)C2OCCCC2>CCO[H].O.NN>CC1=NN(C2=CC=C(C=C12)C1=C(N=C(N1)N)C1=NC(=CC=C1)C)C1OCCCC1 | 3 |
BrC=1C=CC(=NC1)C(=NO)Cl.C(=C)C1(CSCC1)O>>BrC=1C=CC(=NC1)C1=NOC(C1)C1(CSCC1)O | 5 |
C(C)(C)(C)OC(NC(C)(C)C1=CC(=CC=C1)CC(C)NC(=O)OCC1=CC=CC=C1)=O>>C(C)(C)(C)OC(NC(C)(C)C1=CC(=CC=C1)CC(C)N)=O | 5 |
CC1=NC(=NC=C1)NC1=CC(=CC(=C1)B1OC(C(O1)(C)C)(C)C)C.BrC1=CN=C(S1)C=C1CCC(CC1)C(=O)OCC>>CC=1C=C(C=C(C1)NC1=NC=CC(=N1)C)C1=CN=C(S1)C=C1CCC(CC1)C(=O)OCC | 5 |
CC1=C(NC(=C1)C)C=C1C(NC2=CC=CC=C12)=O>N(C)(C)C=O.C=O.CCN(CC)CC>CC1=C(NC(=C1)C)\C=C\1/C(N(C2=CC=CC=C12)CO)=O | 3 |
C(C#C)(=O)OC.CC1=NC2=NC=CC=C2C=C1CCC=1C=C2C=CN(C2=CC1)[Si](C(C)C)(C(C)C)C(C)C>[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>COC(C=CN1C=CC2=CC(=CC=C12)CCC=1C(=NC2=NC=CC=C2C1)C)=O | 3 |
Cl[C:2]1[N:7]=[C:6]([N:8]2[C:12]([CH3:13])=[CH:11][C:10]([CH3:14])=[N:9]2)[N:5]=[C:4]([NH:15][C:16](=[O:18])[CH3:17])[CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[NH:25]1[CH2:29][CH2:28][CH2:27][CH2:26]1>O1CCOCC1>[CH3:14][C:10]1[CH:11]=[C:12]([CH3:13])[N:8]([C:6]2[N:5]=[C:4]([NH:15][C:16](=[O:18])[CH3:17])[CH:3]=[C:2]([N:25]3[CH2:29][CH2:28][CH2:27][CH2:26]3)[N:7]=2)[N:9]=1 | 2 |
BrC=1N=C(SC1)[C@@]12N=C(SC[C@@H]1C[C@](OC2)(COC)CI)NC(C2=CC=CC=C2)=O>C1CCCO1.C(O)([O-])=O.[Na+].C(C)[BH-](CC)CC.[Li+]>BrC=1N=C(SC1)[C@@]12N=C(SC[C@@H]1C[C@@](OC2)(C)COC)NC(C2=CC=CC=C2)=O | 3 |
[H-].[Na+].[NH2:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[S:10]([CH:13]([CH3:15])[CH3:14])(=[O:12])=[O:11].[Cl:16][C:17]1[N:22]=[C:21](Cl)[C:20]([CH3:24])=[CH:19][N:18]=1>CN(C=O)C>[Cl:16][C:17]1[N:22]=[C:21]([NH:3][C:4]2[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=2[S:10]([CH:13]([CH3:15])[CH3:14])(=[O:12])=[O:11])[C:20]([CH3:24])=[CH:19][N:18]=1 | 1 |
CNCC.BrC=1N(C=2N=C(N(C(C2N1)=O)C1=CC=C(C=C1)Cl)C1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1>>ClC1=CC=C(C=C1)N1C(=NC=2N(C(=NC2C1=O)N(C)CC)C1=CC=CC=C1)C1=CC=C(C=C1)C(F)(F)F | 5 |
CC=1C=C(C(=O)OC)C=C(C1)C.C[C@@H]1CC(OC1)=O>Cl.[OH-].[Na+]>CC=1C=C(C(=O)[C@@H]2C(OCC2C)=O)C=C(C1)C | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)N1CCN(CC1)C=1C=CC(=C2CCN(CC12)C(CC1=CC=C(C=C1)C(C)C)=O)OC>C(=O)(C(F)(F)F)O>C(C)(C)C1=CC=C(C=C1)CC(=O)N1CC2=C(C=CC(=C2CC1)OC)N1CCNCC1 | 3 |
BrCC=1OC(=CC1)C(F)(F)F.N1C([C@]2(C3=CC=CC=C13)COC=1C2=CC2=C(OCO2)C1)=O>CC(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>FC(C1=CC=C(O1)CN1C[C@@]2(C3=CC=CC=C13)COC=1C2=CC2=C(OCO2)C1)(F)F | 3 |
O1C2C=CC(N[N:11]=[C:12]([C:15]#[N:16])[C:13]#[N:14])=CC=2OC1.[CH2:17]1[O:26][C:25]2[CH:24]=[CH:23][C:21]([NH2:22])=[CH:20][C:19]=2[O:18]1.C(#N)CC#N.O.[NH2:33][NH2:34]>CC(C)=O>[O:26]1[C:25]2[CH:24]=[CH:23][C:21]([NH:22][N:11]=[C:12]3[C:13]([NH2:14])=[N:34][N:33]=[C:15]3[NH2:16])=[CH:20][C:19]=2[O:18][CH2:17]1 | 1 |
CC1=CC=CC(=N1)C(C)O>>CC1=CC=CC(=N1)C(C)=O | 5 |
C[Si](C)(C)CCOCN1C=CC(C=C1)=O.FC(S(=O)(=O)OC(C(=O)OCC1=CC=CC=C1)C)(F)F>>N1=CC=C(C=C1)OC(C(=O)OCC1=CC=CC=C1)C | 5 |
C(#N)C=1C=NN2C1C(=NC(=C2)C=2C=NN(C2)C)C=2C=CC(=NC2)N2CCN(CC2)C([C@@](C)(C2=CC=CC=C2)NC(OC(C)(C)C)=O)=O>ClCCl.C(=O)(C(F)(F)F)O>N[C@](C(=O)N1CCN(CC1)C1=CC=C(C=N1)C=1C=2N(C=C(N1)C=1C=NN(C1)C)N=CC2C#N)(C)C2=CC=CC=C2 | 3 |
C([O:3][C:4](=[O:30])[C:5]([CH3:29])([CH3:28])[CH2:6][CH2:7][CH2:8][CH2:9][O:10][C:11]1[CH:16]=[CH:15][C:14]([NH:17][C:18](=[O:27])[CH2:19][CH2:20][CH2:21][N:22]2[CH:26]=[CH:25][N:24]=[CH:23]2)=[CH:13][CH:12]=1)C.[OH-].[Na+]>CO>[N:22]1([CH2:21][CH2:20][CH2:19][C:18]([NH:17][C:14]2[CH:15]=[CH:16][C:11]([O:10][CH2:9][CH2:8][CH2:7][CH2:6][C:5]([CH3:28])([CH3:29])[C:4]([OH:30])=[O:3])=[CH:12][CH:13]=2)=[O:27])[CH:26]=[CH:25][N:24]=[CH:23]1 | 1 |
NC1=CC=C(C=C1)C[C@@H](C[C@H](C)P(OCC)(OCC)=O)NC(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>N[C@H](C[C@H](C)P(OCC)(OCC)=O)CC1=CC=C(C=C1)N | 3 |
C(C1=CC=CC=C1)SCC1=C(C=CC=C1)I>[Cu]I.C1(=CC=CC=C1)C.C(C)(=S)[O-].[K+].N1=CC=CC2=CC=C3C=CC=NC3=C12>C(C)(SC1=C(C=CC=C1)CSCC1=CC=CC=C1)=O | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([Br:8])=[CH:4][C:3]=1[C:9]([F:12])([F:11])[F:10].CCN(CC)CC.[CH3:20][S:21](Cl)(=[O:23])=[O:22]>C(Cl)Cl.O>[Br:8][C:5]1[CH:6]=[CH:7][C:2]([NH:1][S:21]([CH3:20])(=[O:23])=[O:22])=[C:3]([C:9]([F:12])([F:10])[F:11])[CH:4]=1 | 2 |
FC(C=1C=C(C=CC1)N1N=CC(=C(C1=O)C1=CC(=CC=C1)C(F)(F)F)NC)(F)F>ClCCl.c1ccncc1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>FC(C=1C=C(C=CC1)N1N=CC(=C(C1=O)C1=CC(=CC=C1)C(F)(F)F)N(C)C(C(F)(F)F)=O)(F)F | 3 |
CC(C)([O-])C.[K+].C(O[C:10]1[CH:24]=[CH:23][C:13]2[CH:14]3[CH2:20][CH2:19][CH:18](C=O)[CH2:17][CH:15]3[O:16][C:12]=2[C:11]=1F)C.O.Cl>[Br-].C([P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C.C1COCC1>[CH2:23]1[CH:13]2[CH:12]([O:16][C:15]3[CH:17]=[CH:18][CH:19]=[CH:20][C:14]=32)[CH2:11][CH2:10][CH2:24]1 | 1 |
[CH2:1]([C@@:4]1([C:21]2[CH:26]=[CH:25][C:24]([F:27])=[CH:23][CH:22]=2)[CH2:9][CH2:8][N:7]([C@H:10]([C:12]2[CH:17]=[CH:16][C:15]([Br:18])=[CH:14][CH:13]=2)[CH3:11])[C:6](=[O:19])[N:5]1[CH3:20])[CH:2]=[CH2:3].C([C@@]1(C2C=CC(F)=CC=2)CCN([C@H](C2C=CC(Br)=CC=2)C)C(=[O:46])N1)C=C>>[F:27][C:24]1[CH:25]=[CH:26][C:21]([C:4]2([CH2:1][CH2:2][CH2:3][OH:46])[CH2:9][CH2:8][NH:7][C:6](=[O:19])[N:5]2[CH3:20])=[CH:22][CH:23]=1.[CH2:1]([C@@:4]1([C:21]2[CH:22]=[CH:23][C:24]([F:27])=[CH:25][CH:26]=2)[CH2:9][CH2:8][N:7]([C@H:10]([C:12]2[CH:17]=[CH:16][C:15]([Br:18])=[CH:14][CH:13]=2)[CH3:11])[C:6](=[O:19])[N:5]1[CH3:20])[CH:2]=[CH2:3] | 2 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[S:9](Cl)(=[O:11])=[O:10].C[C:14]1[CH:19]=[CH:18][C:17]([NH:20][C:21]([NH:23][C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)=[O:22])=[C:16](N)[CH:15]=1.[N:31]1C=CC=C[CH:32]=1>>[CH3:32][N:31]([C:14]1[CH:15]=[CH:16][C:17]([NH:20][C:21]([NH:23][C:24]2[CH:25]=[CH:26][CH:27]=[CH:28][CH:29]=2)=[O:22])=[CH:18][CH:19]=1)[S:9]([C:3]1[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7][C:2]=1[Cl:1])(=[O:11])=[O:10] | 2 |
[CH:1]1([N:7]2[CH2:11][C@@H:10]([C:12]3C=CC=CC=3)[N:9]([CH:18]3[CH2:23][CH2:22][NH:21][CH2:20][CH2:19]3)[C:8]2=[O:24])[CH2:6][CH2:5]C[CH2:3][CH2:2]1.[C:25](OC(=O)N[C@@H](CN)CC(C)C)(C)([CH3:27])[CH3:26].C([O:44]C(=O)N[C@H](C1C=CC=CC=1)CN)(C)(C)C.O1CCCCC1=O.C1(=O)CCCCC1>>[CH2:12]([C@@H:10]1[CH2:11][N:7]([CH:1]2[CH2:6][CH2:5][O:44][CH2:3][CH2:2]2)[C:8](=[O:24])[N:9]1[CH:18]1[CH2:23][CH2:22][NH:21][CH2:20][CH2:19]1)[CH:25]([CH3:27])[CH3:26] | 2 |
[CH2:1]([NH:3][C:4]([NH:6][N:7]([CH2:9][C:10]([OH:12])=O)[CH3:8])=[O:5])[CH3:2].[NH2:13][C@@H:14]([CH2:37][C:38]([NH:40][C:41]([C:54]1[CH:59]=[CH:58][CH:57]=[CH:56][CH:55]=1)([C:48]1[CH:53]=[CH:52][CH:51]=[CH:50][CH:49]=1)[C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=1)=[O:39])[C:15]([N:17]([CH2:27][C:28]1[C:29]2[CH:36]=[CH:35][CH:34]=[CH:33][C:30]=2[S:31][CH:32]=1)[C@@H:18]([CH3:26])[CH:19]([O:23][CH2:24][CH3:25])[O:20][CH2:21][CH3:22])=[O:16]>>[S:31]1[CH:32]=[C:28]([CH2:27][N:17]([C@@H:18]([CH3:26])[CH:19]([O:20][CH2:21][CH3:22])[O:23][CH2:24][CH3:25])[C:15](=[O:16])[C@@H:14]([NH:13][C:10](=[O:12])[CH2:9][N:7]([CH3:8])[NH:6][C:4]([NH:3][CH2:1][CH3:2])=[O:5])[CH2:37][C:38](=[O:39])[NH:40][C:41]([C:42]2[CH:43]=[CH:44][CH:45]=[CH:46][CH:47]=2)([C:54]2[CH:59]=[CH:58][CH:57]=[CH:56][CH:55]=2)[C:48]2[CH:49]=[CH:50][CH:51]=[CH:52][CH:53]=2)[C:29]2[CH:36]=[CH:35][CH:34]=[CH:33][C:30]1=2 | 1 |
ClC1=CC=C(C=C1)C1=C(C(NN=C1C)=O)C1=C(C=C(C=C1)F)F>P(=O)(Cl)(Cl)Cl>ClC=1N=NC(=C(C1C1=C(C=C(C=C1)F)F)C1=CC=C(C=C1)Cl)C | 3 |
FC1=CC=C2C=CNC2=C1.C1(=CC=CC=C1)C(C1=CC=CC=C1)N1CC(C1)COS(=O)(=O)C>>C(C1=CC=CC=C1)(C1=CC=CC=C1)N1CC(C1)CN1C=CC2=CC=C(C=C12)F | 5 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([CH:8]=O)=[C:4]([CH:10]([CH3:12])[CH3:11])[CH:3]=1.[C:13]([NH2:17])([CH3:16])([CH3:15])[CH3:14]>>[C:13]([NH:17][CH2:8][C:5]1[CH:6]=[N:7][C:2]([Cl:1])=[CH:3][C:4]=1[CH:10]([CH3:12])[CH3:11])([CH3:16])([CH3:15])[CH3:14] | 2 |
[F:1][CH2:2][C:3]1[N:8]=[C:7]([C:9]#[C:10][CH2:11][CH2:12][NH2:13])[CH:6]=[CH:5][CH:4]=1.[Cl:14][C:15]1[CH:23]=[CH:22][CH:21]=[CH:20][C:16]=1[C:17](Cl)=[O:18]>>[Cl:14][C:15]1[CH:23]=[CH:22][CH:21]=[CH:20][C:16]=1[C:17]([NH:13][CH2:12][CH2:11][C:10]#[C:9][C:7]1[CH:6]=[CH:5][CH:4]=[C:3]([CH2:2][F:1])[N:8]=1)=[O:18] | 1 |
[CH3:1][O:2][C:3](=[O:25])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2[NH:11][C:12]([C:15]3[N:16]=[CH:17][C:18]4[C:23]([CH:24]=3)=[CH:22][CH:21]=[CH:20][CH:19]=4)=[N:13][CH:14]=2)[CH:5]=1.CI.[CH3:28]CN(C(C)C)C(C)C>CN(C=O)C>[CH3:1][O:2][C:3](=[O:25])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2[N:11]=[C:12]([C:15]3[N:16]=[CH:17][C:18]4[C:23]([CH:24]=3)=[CH:22][CH:21]=[CH:20][CH:19]=4)[N:13]([CH3:28])[CH:14]=2)[CH:5]=1 | 2 |
[C:1]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[OH:11])([CH3:4])([CH3:3])[CH3:2].CC(C)([O-])C.[K+].[Cl:18][C:19]1[N:20]=[N:21][C:22]([Cl:27])=[CH:23][C:24]=1[O:25][CH3:26].[Cl-].[NH4+]>CS(C)=O>[C:1]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[O:11][C:19]1[N:20]=[N:21][C:22]([Cl:27])=[CH:23][C:24]=1[O:25][CH3:26])([CH3:4])([CH3:2])[CH3:3].[C:1]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[O:11][C:22]1[N:21]=[N:20][C:19]([Cl:18])=[C:24]([O:25][CH3:26])[CH:23]=1)([CH3:4])([CH3:2])[CH3:3] | 1 |
F[CH2:2][C:3]1[CH:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[N:5]([C:14]2[CH:19]=[CH:18][C:17]([S:20]([NH2:23])(=[O:22])=[O:21])=[CH:16][CH:15]=2)[N:4]=1.C(OCC)(=[O:26])C>O=[Mn]=O>[CH:2]([C:3]1[CH:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[N:5]([C:14]2[CH:19]=[CH:18][C:17]([S:20]([NH2:23])(=[O:22])=[O:21])=[CH:16][CH:15]=2)[N:4]=1)=[O:26] | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC1=NC=C(C=C1)C1=CC=C(C(=O)OC)C=C1>C(C)(C)(C)O>C(C)(C)(C)OC(=O)NC1=NC=C(C=C1)C1=CC=C(C(=O)OC)C=C1 | 3 |
C(C)OC([C@@H](C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)N1C(CCC1=O)=O)C)=O>C1CCCO1.CCO[H].[OH-].[Na+]>C1(=CC=C(C=C1)C[C@H](C[C@H](C(=O)O)C)NC(CCC(=O)O)=O)C1=CC=CC=C1 | 3 |
C(C)(C)C1=CC=C(C=C1)CCN>>FC(C(=O)NCCC1=CC=C(C=C1)C(C)C)(F)F | 5 |
C=C.CC12CC3(CC(CC(C1)(C3)C)C2)Br>CCCCCC.[Al](Br)(Br)Br>BrCCC12CC3(CC(CC(C1)C3)(C2)C)C | 3 |
[CH2:1]([O:8][C:9]([N:11]1[CH2:16][CH2:15][N:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13][C@H:12]1[C@H:24](O)[CH3:25])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH:27]1C=CN=C1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CCOC(/[N:56]=[N:57]/C(OCC)=O)=O>C1(C)C=CC=CC=1.[Zn](N=[N+]=[N-])N=[N+]=[N-]>[CH2:1]([O:8][C:9]([N:11]1[CH2:16][CH2:15][N:14]([C:17]([O:19][C:20]([CH3:22])([CH3:23])[CH3:21])=[O:18])[CH2:13][C@H:12]1[C@@H:24]([N:27]=[N+:56]=[N-:57])[CH3:25])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[C:1]([C:4]1[CH:14]=[CH:13][CH:12]=[C:6]2[C:7]([NH:9][C:10](=[O:11])[C:5]=12)=[O:8])([OH:3])=[O:2].[N+](=[CH2:17])=[N-]>CCOCC>[CH3:17][O:2][C:1]([C:4]1[CH:14]=[CH:13][CH:12]=[C:6]2[C:7]([NH:9][C:10](=[O:11])[C:5]=12)=[O:8])=[O:3] | 1 |
C1CCC2=CC(=CC=C12)C(C(=O)OCC)=O>>C1CCC2=CC(=CC=C12)C(CO)O | 5 |
C(#C)C=1C=C(C=CC1)C1=NC(=NN1C)CCC.IC1=CC=C(CCC2=CC(=NC=C2)C2=CC=C(C=C2)C(F)(F)F)C=C1>[Cu]I.C1CCCO1.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].CCN(CC)CC>CN1N=C(N=C1C=1C=C(C=CC1)C#CC1=CC=C(CCC2=CC(=NC=C2)C2=CC=C(C=C2)C(F)(F)F)C=C1)CCC | 3 |
BrC1=CC(=C(C=C1)C(C(=O)OCC)C(=O)OCC)OC>CS(=O)C.[Cl-].[Li+]>BrC1=CC(=C(C=C1)CC(=O)OCC)OC | 3 |
C(C)(C)(C)OC(NC1=NC(C2=CC=CC=C12)(C1=CC=C(C=C1)O[Si](C)(C)C(C)(C)C)C1=CC(=CC=C1)Br)=O>>C(C)(C)(C)OC(NC1=NC(C2=CC=CC=C12)(C1=CC=C(C=C1)O)C1=CC(=CC=C1)Br)=O | 5 |
N[C:2]1[S:3][C:4]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[C:5]([CH3:7])[N:6]=1.P(=O)(O)(O)O.[N+]([O-])(O)=O.N([O-])=O.[Na+].[BrH:26]>O>[Br:26][C:2]1[S:3][C:4]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[C:5]([CH3:7])[N:6]=1 | 1 |
[Si](C)(C)(C(C)(C)C)OC=1C(NC=CC1)=O>O.C1CCCO1.Cl.C(CCC)[Li].C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)N1C(C(=CC=C1)O)=O | 3 |
[F:1][CH:2]([F:12])[O:3][C:4]1[N:8]([CH3:9])[N:7]=[C:6]([NH:10][NH2:11])[CH:5]=1.CN([CH:16]=[CH:17][C:18]([O:20][CH2:21][CH3:22])=[O:19])C.[CH2:23](O)[CH3:24]>>[F:12][CH:2]([F:1])[O:3][C:4]1[N:8]([CH3:9])[N:7]=[C:6]([N:10]2[C:23]([CH3:24])=[C:17]([C:18]([O:20][CH2:21][CH3:22])=[O:19])[CH:16]=[N:11]2)[CH:5]=1 | 1 |
[Br:1][C:2]1[S:6][C:5]([C:7]([NH2:9])=[O:8])=[C:4]([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][C:11]=2[Cl:17])[C:3]=1[C:18]#[N:19].[I-].F[P-](F)(F)(F)(F)F.[CH2:28]([O+](CC)CC)[CH3:29].C(=O)([O-])[O-].[Na+].[Na+]>ClCCl>[Br:1][C:2]1[S:6][C:5]([C:7](=[NH:9])[O:8][CH2:28][CH3:29])=[C:4]([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][C:11]=2[Cl:17])[C:3]=1[C:18]#[N:19] | 1 |
[CH3:1][O:2][CH:3]1[C:8](=O)[CH2:7][CH2:6][N:5]([CH2:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH2:4]1.[CH3:17][NH:18][CH3:19].S1C=CC=C1.[H][H]>CO.[Pd]>[CH3:1][O:2][C@H:3]1[C@@H:8]([N:18]([CH3:19])[CH3:17])[CH2:7][CH2:6][N:5]([CH2:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH2:4]1 | 1 |
Cl[C:2]1[N:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9]([CH3:12])[CH:8]=[CH:7]2.[NH2:13][C:14]1[CH:19]=[CH:18][C:17]([F:20])=[CH:16][N:15]=1>>[F:20][C:17]1[CH:18]=[CH:19][C:14]([NH:13][C:2]2[N:3]=[CH:4][CH:5]=[C:6]3[C:11]=2[N:10]=[C:9]([CH3:12])[CH:8]=[CH:7]3)=[N:15][CH:16]=1 | 1 |
C(CCC)OC1(CN(C1)C([C@@H](CC1=CC=C(C=C1)OC)NC(OC(C)(C)C)=O)=O)C1=C(C=CC=C1)C>>Cl.N[C@@H](C(=O)N1CC(C1)(C1=C(C=CC=C1)C)OCCCC)CC1=CC=C(C=C1)OC | 5 |
BrC1=CC=C(C=C1)S(=O)(=O)Cl.NC[C@@H](C)O>ClCCl.CCN(CC)CC>BrC1=CC=C(C=C1)S(=O)(=O)NC[C@H](C)O | 3 |
ClC(=O)OCC1=CC=CC=C1.NC1=C(C2=C(N(C(OC2)=O)C)C(=C1)F)F>>FC1=C(C=C(C=2N(C(OCC21)=O)C)F)NC(OCC2=CC=CC=C2)=O | 5 |
[OH:1][C:2]([C:5]1[N:6]=[C:7]([CH2:34][O:35][CH:36]([CH3:38])[CH3:37])[N:8]([CH2:16][C:17]2[CH:22]=[CH:21][C:20]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=3[C:29]3[NH:33][N:32]=[N:31][N:30]=3)=[CH:19][CH:18]=2)[C:9]=1[C:10]([O:12]C(C)C)=[O:11])([CH3:4])[CH3:3].[OH-].[Na+]>>[OH:1][C:2]([C:5]1[N:6]=[C:7]([CH2:34][O:35][CH:36]([CH3:38])[CH3:37])[N:8]([CH2:16][C:17]2[CH:22]=[CH:21][C:20]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=3[C:29]3[NH:33][N:32]=[N:31][N:30]=3)=[CH:19][CH:18]=2)[C:9]=1[C:10]([OH:12])=[O:11])([CH3:4])[CH3:3] | 1 |
CO[C:3](=[O:12])[C:4]1[CH:9]=[C:8](Br)[C:7](Cl)=[N:6][CH:5]=1.[CH2:13]([OH:18])[CH2:14][CH2:15][CH2:16][CH3:17].[Cl:19][C:20]1[CH:25]=[C:24]([Cl:26])[CH:23]=[CH:22][C:21]=1B(O)O.[NH2:30][C@@H:31]1[CH2:36][CH2:35][CH2:34][CH2:33][C@H:32]1[OH:37]>>[Cl:19][C:20]1[CH:25]=[C:24]([Cl:26])[CH:23]=[CH:22][C:21]=1[C:8]1[C:7]([O:18][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17])=[N:6][CH:5]=[C:4]([CH:9]=1)[C:3]([NH:30][C@@H:31]1[CH2:36][CH2:35][CH2:34][CH2:33][C@H:32]1[OH:37])=[O:12] | 1 |
[CH3:1][O:2][C:3]([C:5]1[CH:13]=[CH:12][C:8]2[N:9]=[CH:10][NH:11][C:7]=2[CH:6]=1)=[O:4].[H-].[Na+].[C:16]1([C@@H:22]([NH:24][C:25]2[N:30]=[C:29](Cl)[CH:28]=[CH:27][N:26]=2)[CH3:23])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>CN(C=O)C>[C:16]1([C@@H:22]([NH:24][C:25]2[N:26]=[C:27]([N:11]3[C:7]4[CH:6]=[C:5]([C:3]([O:2][CH3:1])=[O:4])[CH:13]=[CH:12][C:8]=4[N:9]=[CH:10]3)[CH:28]=[CH:29][N:30]=2)[CH3:23])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.[C:16]1([C@@H:22]([NH:24][C:25]2[N:26]=[C:27]([N:9]3[C:8]4[CH:12]=[CH:13][C:5]([C:3]([O:2][CH3:1])=[O:4])=[CH:6][C:7]=4[N:11]=[CH:10]3)[CH:28]=[CH:29][N:30]=2)[CH3:23])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1 | 1 |
C(C1=CC=CC=C1)Br.N[C@H](C(=O)OC)CC1CCCCCC1>>C(C1=CC=CC=C1)N[C@H](C(=O)OC)CC1CCCCCC1 | 5 |
C(C1=CC=CC=C1)O.COC(CC=1N=C(SC1)NC(=O)OCC1=CC=CC=C1)=O>C1(=CC=CC=C1)C.CO[H].C[O-].[Na+]>C(C1=CC=CC=C1)OC(C=COCC1=CC=CC=C1)=O | 3 |
C(C)(C)(C)C1=NC2=C(N1CC1CCC(CC1)F)C=CC(=C2)S(=O)(=O)N2C=C(C=C2)C=O>>C(C)(C)(C)C1=NC2=C(N1CC1CCC(CC1)F)C=CC(=C2)S(=O)(=O)N2C=C(C=C2)C(=O)O | 5 |
[C:1]([C:5]1[CH:6]=[C:7]([CH:12]=[C:13]([OH:15])[CH:14]=1)[C:8]([O:10][CH3:11])=[O:9])([CH3:4])([CH3:3])[CH3:2].[C:16]([O:19][CH2:20][C:21]([CH3:25])([CH3:24])[CH2:22]Br)(=[O:18])[CH3:17]>>[C:16]([O:19][CH2:20][C:21]([CH3:25])([CH3:24])[CH2:22][O:15][C:13]1[CH:12]=[C:7]([CH:6]=[C:5]([C:1]([CH3:4])([CH3:2])[CH3:3])[CH:14]=1)[C:8]([O:10][CH3:11])=[O:9])(=[O:18])[CH3:17] | 1 |
[Si](C)(C)(C(C)(C)C)O[C@@H]1CC[C@H](CC1)N1N=CC(=C1C)B1OC(C(O1)(C)C)(C)C.C1(=CC=CC=C1)S(=O)(=O)C(C(C1=C(C(=CC=C1Cl)F)Cl)C1=CNC2=NC=C(C=C21)Br)(F)S(=O)(=O)C2=CC=CC=C2>>[Si](C)(C)(C(C)(C)C)O[C@@H]1CC[C@H](CC1)N1N=CC(=C1C)C=1C=C2C(=NC1)NC=C2C(C(S(=O)(=O)C2=CC=CC=C2)(S(=O)(=O)C2=CC=CC=C2)F)C2=C(C(=CC=C2Cl)F)Cl | 5 |
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11]([N:13]3[CH2:18][CH2:17][CH:16]([C:19]4[C:24]([O:25][CH3:26])=[CH:23][CH:22]=[CH:21][C:20]=4[O:27][CH3:28])[CH2:15][CH2:14]3)=[O:12])=[CH:7][NH:8]2)=[CH:4][CH:3]=1.Br[CH2:30][C:31]([OH:33])=[O:32]>>[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11]([N:13]3[CH2:14][CH2:15][CH:16]([C:19]4[C:24]([O:25][CH3:26])=[CH:23][CH:22]=[CH:21][C:20]=4[O:27][CH3:28])[CH2:17][CH2:18]3)=[O:12])=[CH:7][N:8]2[CH2:30][C:31]([OH:33])=[O:32])=[CH:4][CH:3]=1 | 1 |
ClC1=C(C=CC=C1)C1=NNC=C1C(=O)OC.FC1=NC=C(C(=C1)B(O)O)C>ClCCl.c1ccncc1.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>ClC1=C(C=CC=C1)C1=NN(C=C1C(=O)OC)C1=CC(=NC=C1C)F | 3 |
[CH2:1]([O:8][C:9]1[C:18]2[C:13](=[CH:14][C:15]([Cl:20])=[CH:16][C:17]=2[Cl:19])[N:12]=[C:11]([C:21]([OH:23])=[O:22])[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(Cl)(Cl)=O.[CH3:28][N:29]([CH3:34])[CH2:30][CH:31](O)[CH3:32]>>[CH2:1]([O:8][C:9]1[C:18]2[C:13](=[CH:14][C:15]([Cl:20])=[CH:16][C:17]=2[Cl:19])[N:12]=[C:11]([C:21]([O:23][CH:31]([CH3:32])[CH2:30][N:29]([CH3:34])[CH3:28])=[O:22])[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
C(C1=CC=CC=C1)(=O)OCCN1C=CC=2N=CN=C(C21)Cl.ClC=1C=C(N)C=CC1OC1=CC=C2C=NC(C2=C1)(C)C>>ClC=1C=C(C=CC1OC1=CC=C2C=NC(C2=C1)(C)C)NC=1C2=C(N=CN1)C=CN2CCO | 5 |
[F:1][C:2]1[CH:16]=[CH:15][C:5]([C:6]([C:8]2[C:13]([OH:14])=[CH:12][CH:11]=[CH:10][N:9]=2)=[O:7])=[CH:4][CH:3]=1.Br[CH2:18][C:19]([O:21][CH2:22][CH3:23])=[O:20].C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[F:1][C:2]1[CH:16]=[CH:15][C:5]([C:6]([C:8]2[C:13]([O:14][CH2:18][C:19]([O:21][CH2:22][CH3:23])=[O:20])=[CH:12][CH:11]=[CH:10][N:9]=2)=[O:7])=[CH:4][CH:3]=1 | 1 |
BrC=1C=C2C(=CC=NC2=CC1)Cl>>BrC=1C=C2C(=CC=NC2=CC1)OC | 5 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1>C1(C)C=CC=CC=1>[CH2:1]=[CH:2][CH:3]=[CH2:4].[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH2:1]=[CH:2][C:3](=[CH2:4])[CH3:8] | 2 |
O1C(=CC=C1)C=1OC(=C(N1)COC1=C(C=C(COC2=NN(C=C2C=O)C2=CC=CC=C2)C=C1)OC)C>>O1C(=CC=C1)C=1OC(=C(N1)COC1=C(C=C(COC2=NN(C=C2CC#N)C2=CC=CC=C2)C=C1)OC)C | 5 |
ClC1=C2C(=NC=C1C(OC)OC)N(C=C2)S(=O)(=O)C2=CC=CC=C2>N(C)(C)C=O.O.BrN1C(CCC1=O)=O>BrC1=CN(C2=NC=C(C(=C21)Cl)C(OC)OC)S(=O)(=O)C2=CC=CC=C2 | 3 |
C(C#CC)(=O)OCC>C1(=CC=CC=C1)C.CO[H].c3c(P(c1ccccc1)c2ccccc2)cccc3.C(C)(=O)O>COC/C=C/C(=O)OCC | 3 |
[CH:1]([CH:3]=[CH2:4])=O.CC=C([N:10]1[CH2:14][CH2:13][CH2:12][CH2:11]1)CC.O.[CH:16]1C=CC=CC=1>>[CH3:1][C:3]1[CH:4]=[CH:11][CH:12]=[C:13]([CH3:16])[C:14]=1[NH2:10] | 1 |
C(C)(=O)OCC(COC(C)=O)NC(=O)OC(C)(C)C>C(=O)(C(F)(F)F)O>FC(C(=O)[O-])(F)F.C(C)(=O)OCC(COC(C)=O)[NH3+] | 3 |
CC(CNC1=C(C=2N(C3=CC=CC=C13)N=NN2)[N+](=O)[O-])C>CCO[H].[HH].[Pt]>CC(CNC1=C(C=2N(C3=CC=CC=C13)N=NN2)N)C | 3 |
C(C)(C)(C)OC(=O)NC(CCC(=O)OCC)C1=CC=CC=C1>CC(C)C[AlH]CC(C)C.ClCCl.C(=O)([O-])C(O)C(O)C(=O)[O-].[K+].[Na+]>C(C)(C)(C)OC(=O)NC(CCCO)C1=CC=CC=C1 | 3 |
ClCC(C)=O.C(C=C)C1=CC=CC=2NC(COC21)=O>>O=C(CN1C(COC2=C1C=CC=C2CC=C)=O)C | 5 |
BrC=1C=NC=C(C1)N1[C@@H](CCC1)C(O[SiH2]C(C)(C)C)(C)C>CO[H].Cl.O1CCOCC1>BrC=1C=C(C=NC1)N1[C@@H](CCC1)CO | 3 |
[C:1]([OH:8])(=[O:7])/[CH:2]=[CH:3]/[C:4]([OH:6])=[O:5]>CC(C)=O>[OH2:5].[C:1]([OH:8])(=[O:7])/[CH:2]=[CH:3]/[C:4]([OH:6])=[O:5] | 1 |
[CH3:1][O:2][CH:3]([O:7][CH3:8])[CH:4]=[N:5][CH3:6].C(O)([C:11]([F:14])([F:13])[F:12])=O.C[Si](C)(C)C(F)(F)F.C([O-])(O)=O.[Na+]>CC#N.CN(C=O)C>[F:12][C:11]([F:14])([F:13])[CH:4]([NH:5][CH3:6])[CH:3]([O:7][CH3:8])[O:2][CH3:1] | 2 |
OCC(C(=O)OC)CC(C)([N+](=O)[O-])C>CCO[H].[HH].[Al].[Ni]>OCC1C(NC(C1)(C)C)=O | 3 |
BrC1=CC(=C(C(=O)O)C=C1)I>S(O)(O)(=O)=O.CO[H]>BrC1=CC(=C(C(=O)OC)C=C1)I | 3 |
ClCC(=O)Cl.NC=1C=C2C=NNC2=CC1>C1CCCO1.CCN(CC)CC>ClCC(=O)NC=1C=C2C=NNC2=CC1 | 3 |
COC1=C(C=CC=C1)C(=C)C1=C(C=CC=C1)OC>C1(=CC=CC=C1)C.CCCCCC.C1(=CC=CC=C1)OC.[H-].COCCO[Al+]OCCOC.[Na+].[H-]>COC1=C(C=CC=C1)C(C)(C)C1=C(C=CC=C1)OC | 3 |
N#CBr.C1(=CC=CC=C1)CC(=O)NN>>C(C1=CC=CC=C1)C1=NN=C(O1)N | 5 |
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