smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC=1C(=CC=CC1)N.C(C=C(C)CCC=C(C)CCC=C(C)C)Br>>COC1=C(C=CC=C1)NCC=C(CCC=C(CCC=C(C)C)C)C | 5 |
CI.ClC1=NC(=CC=C1)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>ClC1=CC=CC(N1C)=O | 3 |
CN1C(=NC=C1)C=O.C(CC)N(CCCCN(S(=O)(=O)C1=CC=C(C=C1)CNCC=1NC=CN1)C)CCC>CO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>C(CC)N(CCCCN(S(=O)(=O)C1=CC=C(C=C1)CN(CC=1N(C=CN1)C)CC=1NC=CN1)C)CCC | 3 |
[O:1]([CH2:8][C@@H:9]1[CH2:13][CH2:12][CH2:11][N:10]1[S:14]([C:17]1[CH:18]=[C:19]2[C:23](=[CH:24][CH:25]=1)[NH:22][C:21](=[O:26])[C:20]2=[O:27])(=[O:16])=[O:15])[C:2]1[CH:7]=[CH:6]C=[CH:4][CH:3]=1.C(OC([N:35]1CCCC1COC1C=CN=CC=1)=O)(C)(C)C>>[N:35]1[CH:6]=[CH:7][C:2]([O:1][CH2:8][CH:9]2[CH2:13][CH2:12][CH2:11][N:10]2[S:14]([C:17]2[CH:18]=[C:19]3[C:23](=[CH:24][CH:25]=2)[NH:22][C:21](=[O:26])[C:20]3=[O:27])(=[O:15])=[O:16])=[CH:3][CH:4]=1 | 1 |
OC(CN)(C)C.ClC1=CC=C2C(C(=CN(C2=C1)C1=CC=CC=C1)CNC(=O)C1=CC=C(C(=O)O)C=C1)=O>>ClC1=CC=C2C(C(=CN(C2=C1)C1=CC=CC=C1)CN(C(C1=CC=C(C(=O)N)C=C1)=O)CC(C)(C)O)=O | 5 |
[CH3:1][C@H:2]1[CH:8]=[CH:7][C:6]([S:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[CH:5][CH2:4][C@H:3]1[OH:16].[Li][CH2:18]CCC.CI>C1COCC1>[CH3:18][C@H:4]1[CH:5]=[C:6]([S:9][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)[CH:7]=[CH:8][C@H:2]([CH3:1])[C@@H:3]1[OH:16] | 1 |
[OH:1][C:2]1[C:7]([CH3:8])=[N:6][N:5]([CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[N+:16]([O-:18])=[O:17])[C:4](=[O:19])[C:3]=1[C:20]([O:22]CC)=O.[H-].[Na+].[N+:27](C1C=CC=CC=1CBr)([O-])=O.Cl.CC[O:41][C:42]([CH3:44])=[O:43]>CN(C)C=O.O>[OH:1][C:2]1[C:7]([CH3:8])=[N:6][N:5]([CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[N+:16]([O-:18])=[O:17])[C:4](=[O:19])[C:3]=1[C:20]([NH:27][CH2:44][C:42]([OH:41])=[O:43])=[O:22] | 1 |
BrC1=CC(=C(C=C1)[N+](=O)[O-])F.Cl.COC[C@@H](C)N>CS(=O)C.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>BrC=1C=CC(=C(N[C@@H](COC)C)C1)[N+](=O)[O-] | 3 |
[I-].[CH3:2][C:3]1[N:10]2[C:6](=[N+:7]([CH3:19])[C:8]3[CH:14]=[CH:13][C:12]([C:15]([F:18])([F:17])[F:16])=[CH:11][C:9]=32)[S:5][CH:4]=1.[CH3:20][O-:21].[Na+]>CO>[CH3:19][N:7]1[C:8]2[CH:14]=[CH:13][C:12]([C:15]([F:16])([F:18])[F:17])=[CH:11][C:9]=2[N:10](/[C:3](/[CH3:2])=[CH:4]\[S:5][CH3:6])[C:20]1=[O:21] | 1 |
C(C1=CC=CC=C1)(=O)Cl.NC(CCSC)C(=O)O>>C(C1=CC=CC=C1)(=O)N[C@@H](CCSC)C(=O)O | 5 |
BrC[C@@H](O)C=1C=C(C(=O)OCC)C=CC1>CCO[H].C([O-])([O-])=O.[K+].[K+]>O1[C@H](C1)C=1C=C(C(=O)OCC)C=CC1 | 3 |
NCCOC1=C(C=CC=C1Br)/C=C/C(=O)OCC>>BrC1=CC=CC=2C(NCCOC21)CC(=O)OCC | 5 |
C(C1=CC=CC=C1)N1C=C(C(C2=CC(=CC=C12)Cl)=O)C(=O)O>>NCCNC=1C=C2C(C(=CN(C2=CC1)CC1=CC=CC=C1)C(=O)O)=O | 5 |
Br[C:2]1[N:7]=[CH:6][C:5]([C:8]2[CH:9]=[CH:10][C:11]3[N:15]=[C:14]([C@@H:16]4[CH2:28][N:26]5[C:27]6[CH:19]([C@@H:20]([NH:29][C:30](=[O:33])[O:31][CH3:32])[CH2:21][CH2:22][C:23]=6[CH:24]=[CH:25]5)[C:18](=[O:34])[CH2:17]4)[NH:13][C:12]=3[CH:35]=2)=[CH:4][CH:3]=1.[F:36][C:37]1([F:73])[CH2:41][N:40]([C:42](=[O:52])[C@@H:43]([NH:47][C:48](=[O:51])[O:49][CH3:50])[CH:44]([CH3:46])[CH3:45])[C@H:39]([C:53]2[NH:54][C:55]([C:58]3[CH:63]=[CH:62][C:61](B4OC(C)(C)C(C)(C)O4)=[CH:60][CH:59]=3)=[CH:56][N:57]=2)[CH2:38]1.C(=O)(O)[O-].[Na+].C1(C)C=CC=CC=1>O.C(O)C>[CH3:32][O:31][C:30](=[O:33])[NH:29][C@@H:20]1[CH:19]2[C:18](=[O:34])[CH2:17][C@H:16]([C:14]3[NH:13][C:12]4[CH:35]=[C:8]([C:5]5[CH:6]=[N:7][C:2]([C:61]6[CH:60]=[CH:59][C:58]([C:55]7[NH:54][C:53]([C@@H:39]8[CH2:38][C:37]([F:73])([F:36])[CH2:41][N:40]8[C:42](=[O:52])[C@@H:43]([NH:47][C:48]([O:49][CH3:50])=[O:51])[CH:44]([CH3:46])[CH3:45])=[N:57][CH:56]=7)=[CH:63][CH:62]=6)=[CH:3][CH:4]=5)[CH:9]=[CH:10][C:11]=4[N:15]=3)[CH2:28][N:26]3[C:27]2=[C:23]([CH:24]=[CH:25]3)[CH2:22][CH2:21]1 | 2 |
FC1=CC=C(N)C=C1.COC(C1=CC=C(C=C1)C=O)=O>ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].C(O)([O-])=O.[Na+]>FC1=CC=C(C=C1)NCC1=CC=C(C(=O)OC)C=C1 | 3 |
FC([C@@H](O)C1=CC=C(C=C1)C1=CC(=CC(=C1)[N+](=O)[O-])F)F>O.[Fe].CCO[H].[Cl-].[NH4+]>NC=1C=C(C=C(C1)F)C1=CC=C(C=C1)[C@@H](C(F)F)O | 3 |
C=C1CC(O1)=O.C1(=CC=CC=C1)SCCO.C1(=CC=CC=C1)SCCOC(CC(C)=O)=O>CCN(CC)CC>C1(=CC=CC=C1)SCCOC(=O)C1=C(NC(=C(C1C)C(=O)OCC)C)C | 3 |
Cl.CNOC.C1(=CC=CC=C1)C1OCCN2C1=CC(=N2)C(=O)O>N(C)(C)C=O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>CON(C(=O)C1=NN2C(C(OCC2)C2=CC=CC=C2)=C1)C | 3 |
[CH:1]([S:4][C:5]1[C:6](/[CH:11]=[N:12]/[CH2:13][CH2:14][CH2:15][C:16]([O:18][CH2:19][CH3:20])=[O:17])=[N:7][CH:8]=[CH:9][CH:10]=1)([CH3:3])[CH3:2].CCN(CC)CC>C(Cl)Cl.Cl[Ti](Cl)(Cl)Cl>[CH:1]([S:4][C:5]1[C:6]([CH:11]2[CH:15]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH2:14][CH2:13][NH:12]2)=[N:7][CH:8]=[CH:9][CH:10]=1)([CH3:2])[CH3:3] | 1 |
[Br-].C[Mg+].C(C=C)[C@@]1(C(N([C@@H]([C@H](C1)C1=CC(=CC=C1)Cl)C1=CC=C(C=C1)Cl)[C@H](C=O)C(C)C)=O)C>C1CCCO1>C(C=C)[C@@]1(C(N([C@@H]([C@H](C1)C1=CC(=CC=C1)Cl)C1=CC=C(C=C1)Cl)C([C@H](C)O)C(C)C)=O)C | 3 |
[O:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]=[C:4]([CH2:12][CH2:13][CH2:14][C:15]([OH:17])=O)[NH:3]1.FC(F)(F)C(O)=O.[NH:25]1[CH2:30][CH2:29][CH:28]([C:31]2[O:35][C:34]([C:36]3[CH:43]=[CH:42][C:39]([C:40]#[N:41])=[CH:38][CH:37]=3)=[N:33][N:32]=2)[CH2:27][CH2:26]1>>[O:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]=[C:4]([CH2:12][CH2:13][CH2:14][C:15]([N:25]2[CH2:30][CH2:29][CH:28]([C:31]3[O:35][C:34]([C:36]4[CH:43]=[CH:42][C:39]([C:40]#[N:41])=[CH:38][CH:37]=4)=[N:33][N:32]=3)[CH2:27][CH2:26]2)=[O:17])[NH:3]1 | 2 |
Cl.C(C)OC(CN)=O.ClC1=NC=CC=C1C#N>[F-].[K+].CS(=O)C.C([O-])([O-])=O.[Na+].[Na+]>C(C)OC(CNC1=NC=CC=C1C#N)=O | 3 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([N:11]3[CH2:15][CH2:14][C@@H:13]([NH:16]C(=O)OC(C)(C)C)[CH2:12]3)=[CH:8][CH:9]=2)[C:4]([S:24]([C:27]2[C:36]3[C:31](=[CH:32][CH:33]=[CH:34][CH:35]=3)[CH:30]=[CH:29][CH:28]=2)(=[O:26])=[O:25])=[N:3]1.FC(F)(F)C(O)=O>ClCCl>[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([N:11]3[CH2:15][CH2:14][C@@H:13]([NH2:16])[CH2:12]3)=[CH:8][CH:9]=2)[C:4]([S:24]([C:27]2[C:36]3[C:31](=[CH:32][CH:33]=[CH:34][CH:35]=3)[CH:30]=[CH:29][CH:28]=2)(=[O:26])=[O:25])=[N:3]1 | 1 |
[C:1](OC(=O)C)(=O)[CH3:2].[SH:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][N:10]=1>>[CH2:1]([S:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][N:10]=1)[CH3:2] | 1 |
Cl.[C:2]([C:5]1[CH:6]=[CH:7][C:8]2[O:12][C:11]([C:13]([OH:15])=[O:14])=[CH:10][C:9]=2[CH:16]=1)(=[NH:4])[NH2:3].[OH-].[Na+].[CH2:19]([O:26][C:27](Cl)=[O:28])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1>O1CCCC1>[CH2:19]([O:26][C:27]([NH:4][C:2]([C:5]1[CH:6]=[CH:7][C:8]2[O:12][C:11]([C:13]([OH:15])=[O:14])=[CH:10][C:9]=2[CH:16]=1)=[NH:3])=[O:28])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1 | 1 |
C(C)(=O)OC(C)=O.C(C1=CC=CC=C1)OC1=C(C(=CC=C1)[N+](=O)[O-])N>O.S(O)(O)(=O)=O>C(C1=CC=CC=C1)OC1=C(C(=CC=C1)[N+](=O)[O-])NC(C)=O | 3 |
[CH-]1C=CC=C1.[Na+].C[Si](OCCBr)(C)C>>C[Si](OCCC1=CC=CC1)(C)C | 5 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([F:22])=[C:6]([CH:8]([OH:21])[C:9]([F:20])([F:19])[CH2:10][O:11][Si:12]([C:15]([CH3:18])([CH3:17])[CH3:16])([CH3:14])[CH3:13])[CH:7]=1.[Cr](O[Cr]([O-])(=O)=O)([O-])(=O)=O.[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1>ClCCl>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([F:22])=[C:6]([C:8](=[O:21])[C:9]([F:19])([F:20])[CH2:10][O:11][Si:12]([C:15]([CH3:18])([CH3:16])[CH3:17])([CH3:13])[CH3:14])[CH:7]=1 | 1 |
[CH:1]1[CH:2]=[C:3]([CH2:6][NH:7][C:8]2[C:13]([C:14]([OH:16])=[O:15])=[CH:12][C:11]([S:17]([NH2:20])(=[O:19])=[O:18])=[C:10]([Cl:21])[CH:9]=2)[O:4][CH:5]=1.C1N=CN(C(N2C=N[CH:31]=[CH:30]2)=O)C=1.[C:34]([CH:38]([CH2:40][CH2:41][CH3:42])[O-])([CH3:37])(C)C.[K+].[Cl-].[Na+]>C1COCC1.C(OCC)(=O)C.O>[NH2:20][S:17]([C:11]1[C:10]([Cl:21])=[CH:9][C:8]([NH:7][CH2:6][C:3]2[O:4][CH:5]=[CH:1][CH:2]=2)=[C:13]([CH:12]=1)[C:14]([O:16][C@H:30]([CH3:31])[C:37]1[CH:34]=[CH:38][CH:40]=[CH:41][CH:42]=1)=[O:15])(=[O:19])=[O:18] | 2 |
COC1C=C2C(=CC=1OC)CNCC2.C([O:17][C:18](=[O:57])[C:19]([NH:49]C(OC(C)(C)C)=O)([CH2:33][CH2:34][N:35]1[CH2:44][CH2:43][C:42]2[C:37](=[CH:38][C:39]([O:47][CH3:48])=[C:40]([O:45][CH3:46])[CH:41]=2)[CH2:36]1)[CH2:20][CH2:21][CH2:22][CH2:23][B:24]1[O:28]C(C)(C)C(C)(C)[O:25]1)C.[ClH:58]>O>[ClH:58].[ClH:58].[NH2:49][C:19]([CH2:33][CH2:34][N:35]1[CH2:44][CH2:43][C:42]2[C:37](=[CH:38][C:39]([O:47][CH3:48])=[C:40]([O:45][CH3:46])[CH:41]=2)[CH2:36]1)([CH2:20][CH2:21][CH2:22][CH2:23][B:24]([OH:28])[OH:25])[C:18]([OH:57])=[O:17] | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.BrC1=CC=CC=2N(CC(OC21)(C)C)S(=O)(=O)C2=C(C=CC=C2)F>C1(=CC=CC=C1)C.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].CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CC=CC=2N(CC(OC21)(C)C)S(=O)(=O)C2=C(C=CC=C2)F | 3 |
C1=NC=CC2=CC(=CC=C12)C1CC2(C(NC(N2)=O)=O)CC1>>NC1(CC(CC1)C=1C=C2C=CN=CC2=CC1)C(=O)OC | 5 |
[N+]([O-])(O)=O.[I:5]I.[CH:7]1([C:10]2[O:14][N:13]=[C:12]([CH3:15])[CH:11]=2)[CH2:9][CH2:8]1>O>[CH:7]1([C:10]2[O:14][N:13]=[C:12]([CH3:15])[C:11]=2[I:5])[CH2:9][CH2:8]1 | 1 |
BrC1=C(N=C(O1)C)C(=O)OC>O.C1CCCO1.[OH-].[Li+]>BrC1=C(N=C(O1)C)C(=O)O | 3 |
ClCC(=O)Cl.COC(C(C)(C1=C(C=CC(=C1)Br)F)N)=O>>COC(C(C)(NC(CCl)=O)C1=C(C=CC(=C1)Br)F)=O | 5 |
[OH:1][CH:2]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[C:3]([OH:5])=[O:4].[CH3:16][O:17][CH2:18][CH2:19]O.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[OH:1][CH:2]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])[C:3]([O:5][CH2:19][CH2:18][O:17][CH3:16])=[O:4] | 1 |
C1COCCN1.ClC1=NC=CC(=N1)OC1=C(CNC(=O)NC2=CC(=NN2C2=CC=C(C=C2)C)C2=C(OC=C2)C)C=CC=C1>CCO[H].C([O-])([O-])=O.[Na+].[Na+]>O1CCN(CC1)C1=NC=CC(=N1)OC1=C(CNC(=O)NC2=CC(=NN2C2=CC=C(C=C2)C)C2=C(OC=C2)C)C=CC=C1 | 3 |
CC(C)(C)S(=O)NC(C)C1=CC(=CC=C1)S(F)(F)(F)(F)F>CO[H].Cl>FS(C=1C=C(C=CC1)C(C)N)(F)(F)(F)F | 3 |
[N+](=O)([O-])C1=CC=C(N)C=C1>O.C(C)(=O)O.ICl>IC1=C(C=CC(=C1)[N+](=O)[O-])N | 3 |
[CH3:1][C:2]1[NH:3][C:4]2[C:9]([CH:10]=1)=[CH:8][C:7]([N+:11]([O-:13])=[O:12])=[CH:6][CH:5]=2.[H-].[Na+].I[CH3:17].[Cl-].[NH4+]>CN(C)C=O>[CH3:17][N:3]1[C:4]2[C:9](=[CH:8][C:7]([N+:11]([O-:13])=[O:12])=[CH:6][CH:5]=2)[CH:10]=[C:2]1[CH3:1] | 2 |
F[C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1.[CH3:10][C:11]1[N:15]=[CH:14][NH:13][N:12]=1.C([O-])([O-])=O.[K+].[K+]>CN(C=O)C.CC(=O)OCC.O>[CH3:10][C:11]1[N:15]=[CH:14][N:13]([C:2]2[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=2)[N:12]=1 | 2 |
Cl.FC1=C(C=CC=C1)CC(=O)C1CCNCC1.C(C)(C)(C)OC1=NC(=CN=C1)C=C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC>FC1=C(C=CC=C1)CC(=O)C1CCN(CC1)CCC1=CN=CC(N1)=O | 3 |
FC1=C(C=O)C=CC(=C1)F>CCO[H].O.NN>FC1=C(C=CC(=C1)F)C=NN | 3 |
OC=1C=NC=CC1.FCCI>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FCCOC=1C=NC=CC1 | 3 |
COC(CC1=CN=C(S1)NC(=O)OC(C)(C)C)=O>>COC(C(=O)C1=CN=C(S1)NC(=O)OC(C)(C)C)=O | 5 |
ClC=1N=C(C2=C(N1)CN(C2)C(=O)OCC)N2CCOCC2.C(C)NC(=O)NC1=CC(=C(C=C1)B1OC(C(O1)(C)C)(C)C)F>O.ClCCl.CCO[H].C([O-])([O-])=O.[Na+].[Na+].COCCOC.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.Cl[Pd]Cl.[Fe+2]>C(C)NC(NC1=CC(=C(C=C1)C=1N=C(C2=C(N1)CN(C2)C(=O)OCC)N2CCOCC2)F)=O | 3 |
CC(C(=O)NNC(C(=O)OC)=O)(C)C>>C(C)(C)(C)C1=NN=C(O1)C(=O)OC | 5 |
ClC1=NC(=CC=C1[N+](=O)[O-])Cl.NC(CC(=O)OCC)CC(=O)OCC>C1CCCO1.C(O)([O-])=O.[Na+]>ClC1=CC=C(C(=N1)NC(CC(=O)OCC)CC(=O)OCC)[N+](=O)[O-] | 3 |
[CH:1]1[C:9]2[C:8]3[CH:10]=[CH:11][CH:12]=[CH:13][C:7]=3[S:6][C:5]=2[C:4](B(O)O)=[CH:3][CH:2]=1.[Br:17][C:18]1[CH:23]=[CH:22][C:21](Br)=[CH:20][CH:19]=1.C1(C)C=CC=CC=1.C(=O)([O-])[O-].[K+].[K+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O.C(O)C>[Br:17][C:18]1[CH:23]=[CH:22][C:21]([C:4]2[C:5]3[S:6][C:7]4[CH:13]=[CH:12][CH:11]=[CH:10][C:8]=4[C:9]=3[CH:1]=[CH:2][CH:3]=2)=[CH:20][CH:19]=1 | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:21]=[CH:22][CH:23]=1)[C:5]([C:7]1[C:8]([NH:18][CH2:19][CH3:20])=[N:9][C:10]([CH:13]([O:16]C)OC)=[CH:11][CH:12]=1)=[O:6].[ClH:24].[CH3:25][C:26](C)=[O:27]>>[Cl:24][CH2:25][C:26]([N:18]([C:8]1[C:7]([C:5](=[O:6])[C:4]2[CH:21]=[CH:22][CH:23]=[C:2]([Cl:1])[CH:3]=2)=[CH:12][CH:11]=[C:10]([CH:13]=[O:16])[N:9]=1)[CH2:19][CH3:20])=[O:27] | 1 |
N1=C2C(=CC=C1)CCC2=O.Br[Mg]C#C>>C(#C)C1(CCC=2C1=NC=CC2)O | 5 |
COC1=C(C(=C(C=C1)C)[N+](=O)[O-])[N+](=O)[O-]>>COC1=C(C(=C(C=C1)C)N)N | 5 |
C1(CC1)CN.ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.N(N)C1=NC=CC(=C1I)C>ClCCl.CCN(CC)CC>C1(CC1)CNC(=O)NNC1=NC=CC(=C1I)C | 3 |
[CH3:1][O:2][CH2:3][O:4][C:5]1[CH:13]=[CH:12][C:8]([C:9]([OH:11])=O)=[CH:7][CH:6]=1.[CH2:14]([O:21][C@@H:22]1[CH2:27][CH2:26][C@H:25]([CH2:28][NH2:29])[CH2:24][CH2:23]1)[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1.CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.O>CN(C=O)C.CCOC(C)=O>[CH2:14]([O:21][C@@H:22]1[CH2:27][CH2:26][C@H:25]([CH2:28][NH:29][C:9](=[O:11])[C:8]2[CH:7]=[CH:6][C:5]([O:4][CH2:3][O:2][CH3:1])=[CH:13][CH:12]=2)[CH2:24][CH2:23]1)[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1 | 2 |
C(C)OC(=O)[C@H]1[C@@H](C1)C(=O)O.N1(CCC2(CC1)CNCC1=CC=CC=C12)C(=O)OC1C2CC3CC(CC1C3)C2>>C(C)OC(=O)[C@H]1[C@@H](C1)C(=O)N1CC2=CC=CC=C2C2(CCN(CC2)C(=O)OC2C3CC4CC(CC2C4)C3)C1 | 5 |
CSC=1C=CC(=NC1)C(C(=O)OCC)=CC1CCOCC1>>CSC=1C=CC(=NC1)C(C(=O)OCC)CC1CCOCC1 | 5 |
BrN1[C:6](=O)[CH2:5][CH2:4][C:3]1=[O:8].[CH3:9][O:10][C:11](=[O:20])[C:12]1[CH:17]=C(C)C=C[C:13]=1[F:19]>C(Cl)(Cl)(Cl)Cl.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[CH3:9][O:10][C:11](=[O:20])[C:12]1[CH:17]=[C:4]([CH:3]=[O:8])[CH:5]=[CH:6][C:13]=1[F:19] | 2 |
[Br-].[CH3:2][C:3]1([CH3:35])[C:11]2[CH:10]=[C:9]([CH:12]([P+](C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[CH3:13])[S:8][C:7]=2[C:6]([CH3:34])([CH3:33])[CH2:5][CH2:4]1.[CH:36]([CH:38]=[CH:39][C:40]([CH3:47])=[CH:41][C:42]([O:44][CH2:45][CH3:46])=[O:43])=O.CO.O>C1OCCC1>[CH3:47][C:40]([CH:39]=[CH:38][CH:36]=[C:12]([C:9]1[S:8][C:7]2[C:6]([CH3:33])([CH3:34])[CH2:5][CH2:4][C:3]([CH3:2])([CH3:35])[C:11]=2[CH:10]=1)[CH3:13])=[CH:41][C:42]([O:44][CH2:45][CH3:46])=[O:43] | 1 |
OC1=C(C=C(C=C1C)C(O)C[Si](C)(C)C)C>C(C)OCC.CCO[H].[Na].N>CC1=C(C(=CC(=C1)CC[Si](C)(C)C)C)O | 3 |
C[C@@H]1CC[C@H](NC1)C1=CC=NC=C1.C(C)(C)(C)OC(=O)NC1=C(C=C(C=N1)NC(C(=O)O)=O)C>N(C)(C)C=O.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>CC=1C(=NC=C(C1)NC(C(=O)N1[C@@H](CC[C@H](C1)C)C1=CC=NC=C1)=O)NC(OC(C)(C)C)=O | 3 |
[Cl:1][CH2:2][CH2:3][O:4][C:5]1[CH:12]=[CH:11][C:8]([CH2:9]O)=[CH:7][CH:6]=1.S(Br)([Br:15])=O>O1CCOCC1.CCOCC>[Cl:1][CH2:2][CH2:3][O:4][C:5]1[CH:12]=[CH:11][C:8]([CH2:9][Br:15])=[CH:7][CH:6]=1 | 1 |
N(=[C:3]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]=[C:4]1[C:12]([O:14][CH2:15][CH3:16])=[O:13])#N.[C:17]([C:21]1[CH:26]=[CH:25][C:24]([OH:27])=[CH:23][CH:22]=1)([CH3:20])([CH3:19])[CH3:18]>ClCCCl>[C:17]([C:21]1[CH:22]=[CH:23][C:24]([O:27][C:3]2[C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[NH:5][C:4]=2[C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:25][CH:26]=1)([CH3:20])([CH3:18])[CH3:19] | 2 |
BrCCO.NC=1C2=CC=CC=C2N=C2CCCC(C12)O>C(=O)(C(F)(F)F)O.[OH-].[Na+]>BrCCOC1CCCC2=NC3=CC=CC=C3C(=C12)N | 3 |
[N+](=O)([O-])C=1C=CC(=NC1)NCC1CCOCC1>>O1CCC(CC1)CNC1=NC=C(C=C1)N | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:13]2[CH:18]=[CH:17][C:16]([N:19]3[CH2:24][CH2:23][CH:22]([CH:25]4[CH2:30][CH2:29][N:28]([C:31]5[CH:32]=[CH:33][C:34]([C:37]6[CH:42]=[C:41]([O:43][CH3:44])[C:40]([O:45][CH3:46])=[C:39]([O:47][CH3:48])[CH:38]=6)=[N:35][CH:36]=5)[CH2:27][CH2:26]4)[CH2:21][CH2:20]3)=[CH:15][N:14]=2)[CH:6]=[C:7]([O:11][CH3:12])[C:8]=1[O:9][CH3:10].[CH3:49][S:50]([OH:53])(=[O:52])=[O:51]>CO.C(Cl)(Cl)Cl>[CH3:49][S:50]([OH:53])(=[O:52])=[O:51].[CH3:49][S:50]([OH:53])(=[O:52])=[O:51].[CH3:44][O:43][C:41]1[CH:42]=[C:37]([C:34]2[CH:33]=[CH:32][C:31]([N:28]3[CH2:29][CH2:30][CH:25]([CH:22]4[CH2:21][CH2:20][N:19]([C:16]5[CH:17]=[CH:18][C:13]([C:5]6[CH:6]=[C:7]([O:11][CH3:12])[C:8]([O:9][CH3:10])=[C:3]([O:2][CH3:1])[CH:4]=6)=[N:14][CH:15]=5)[CH2:24][CH2:23]4)[CH2:26][CH2:27]3)=[CH:36][N:35]=2)[CH:38]=[C:39]([O:47][CH3:48])[C:40]=1[O:45][CH3:46] | 1 |
C[C@@H]1N([C@@H](CCC1)C)CCNC(=O)[C@H]1NCCCC1.ClC1=NC2=C(N1C(=O)OC(C)(C)C)C=C(C(=C2)F)F>>N.C[C@@H]1N([C@@H](CCC1)C)CCNC(=O)[C@H]1N(CCCC1)C1=NC2=C(N1)C=C(C(=C2)F)F | 5 |
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH2:4][CH2:3][NH+:2]=1.[CH3:11][C:12]1[CH:13]=[CH:14][C:15]([S:18]([OH:21])(=[O:20])=[O:19])=[CH:16][CH:17]=1.[CH3:22]O>>[C:12]1([CH3:11])[CH:13]=[CH:14][C:15]([S:18]([O-:21])(=[O:19])=[O:20])=[CH:16][CH:17]=1.[CH2:22]([N+:2]1[CH2:3][CH2:4][C:5]2[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=2)[CH:1]=1)[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH3:11] | 1 |
Cl.CNOC.FC(C1CCC(CC1)C(=O)O)(F)F>N(C)(C)C=O.O.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>CON(C(=O)C1CCC(CC1)C(F)(F)F)C | 3 |
C[O:2][C:3](=O)[CH2:4][O:5][C:6]1[C:11]([O:12][CH3:13])=[CH:10][C:9]([CH:14]=[O:15])=[CH:8][C:7]=1[O:16][CH3:17].[H-].[H-].[H-].[H-].[Li+].[Al+3].O>C1COCC1>[OH:15][CH2:14][C:9]1[CH:10]=[C:11]([O:12][CH3:13])[C:6]([O:5][CH2:4][CH2:3][OH:2])=[C:7]([O:16][CH3:17])[CH:8]=1 | 1 |
[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]([S:8][CH2:9][C:10]([NH2:12])=[O:11])=[O:7].[C:13](OC(=O)C)(=[O:15])[CH3:14].C(Cl)(=O)C>>[C:13]([NH:12][C:10](=[O:11])[CH2:9][S:8][C:6]([C:2]1[O:1][CH:5]=[CH:4][CH:3]=1)=[O:7])(=[O:15])[CH3:14] | 1 |
CN.ClC1=C(C(=C(C=C1)NS(=O)(=O)CCC)F)NC(=O)NC1=NC=NC(=C1)Cl>ClCCCl>ClC1=C(C(=C(C=C1)NS(=O)(=O)CCC)F)NC(=O)NC1=NC=NC(=C1)NC | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1.Br[CH2:11][CH2:12][CH2:13][OH:14].[OH-].[Na+].Cl>CS(C)=O>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([O:9][CH2:11][CH2:12][CH2:13][OH:14])=[CH:5][CH:4]=1 | 1 |
C(C)(=O)O[C@H]1[C@@H](CCC1)N(C)C(=O)OC(C)(C)C>Cl.C(C)(=O)OCC>Cl.C(C)(=O)O[C@H]1[C@@H](CCC1)NC | 3 |
Br[CH:2]([CH3:5])[C:3]#[N:4].[OH-].[K+].[N:8]1([CH2:13][C:14]2([C:45]3[CH:50]=[CH:49][C:48]([F:51])=[CH:47][C:46]=3[F:52])[O:18][CH:17]([CH2:19][S:20][C:21]3[CH:26]=[CH:25][C:24]([N:27]4[CH2:32][CH2:31][N:30]([C:33]5[CH:38]=[CH:37][C:36]([N:39]6[C:43](=[O:44])[NH:42][N:41]=[CH:40]6)=[CH:35][CH:34]=5)[CH2:29][CH2:28]4)=[CH:23][CH:22]=3)[CH2:16][O:15]2)[CH:12]=[N:11][CH:10]=[N:9]1>CS(C)=O.[O-]S([O-])(=O)=O.[Mg+2].O>[N:8]1([CH2:13][C:14]2([C:45]3[CH:50]=[CH:49][C:48]([F:51])=[CH:47][C:46]=3[F:52])[O:18][CH:17]([CH2:19][S:20][C:21]3[CH:22]=[CH:23][C:24]([N:27]4[CH2:32][CH2:31][N:30]([C:33]5[CH:34]=[CH:35][C:36]([N:39]6[C:43](=[O:44])[N:42]([CH:2]([CH3:5])[C:3]#[N:4])[N:41]=[CH:40]6)=[CH:37][CH:38]=5)[CH2:29][CH2:28]4)=[CH:25][CH:26]=3)[CH2:16][O:15]2)[CH:12]=[N:11][CH:10]=[N:9]1 | 2 |
C(C)OC(=O)C=1N=C(N(C1C1=CC(=C(C=C1)F)Cl)C1=C(C(=CC=C1)Cl)F)CC1CCCCC1>>ClC=1C=C(C=CC1F)C1=C(N=C(N1C1=C(C(=CC=C1)Cl)F)CC1CCCCC1)CO | 5 |
ON=C1CC(OC2=C1C=CC=C2)C2=CC=CC=C2>c1ccncc1.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)ON=C1CC(OC2=C1C=CC=C2)C2=CC=CC=C2 | 3 |
[Si](C)(C)(C(C)(C)C)OCC1=CC2=NC=CC(=C2S1)B(O)O.BrC1=CC(=CC=2OCCN(C21)C2CN(CC2)C(=O)OC(C)(C)C)Cl>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.Cl[Pd]Cl.[Fe+2]>[Si](C)(C)(C(C)(C)C)OCC1=CC2=NC=CC(=C2S1)C1=CC(=CC=2OCCN(C21)C2CN(CC2)C(=O)OC(C)(C)C)Cl | 3 |
C[Si](C)(C)C=[N+]=[N-].C(=O)(OC(C)(C)C)N[C@@H](C(=O)O)CN>CO[H].ClCCl.O(C(C)(C)C)C>NC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC | 3 |
COC=1C=C(C=C(C1)OC)N1C(N(C2=C(C1)C=NC1=C2C=CN1S(=O)(=O)C1=CC=CC=C1)C)=O>CC#N.F[B-](F)(F)F.F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F>FC1=C(C=C(C=C1OC)OC)N1C(N(C2=C(C1)C=NC1=C2C=CN1S(=O)(=O)C1=CC=CC=C1)C)=O | 3 |
[CH:1]1([N:7]2[CH2:11][C@@H:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=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][CH2:4][CH2:3][CH2:2]1.C(N(C(C)C)CC)(C)C.Br[CH2:35][C:36]1[CH:37]=[CH:38][C:39]([O:42][C:43]2[CH:50]=[CH:49][C:46]([C:47]#[N:48])=[CH:45][CH:44]=2)=[N:40][CH:41]=1>CC#N>[CH:1]1([N:7]2[CH2:11][C@@H:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[N:9]([CH:18]3[CH2:23][CH2:22][N:21]([CH2:35][C:36]4[CH:37]=[CH:38][C:39]([O:42][C:43]5[CH:50]=[CH:49][C:46]([C:47]#[N:48])=[CH:45][CH:44]=5)=[N:40][CH:41]=4)[CH2:20][CH2:19]3)[C:8]2=[O:24])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1 | 2 |
[CH3:1][O:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][O:8][CH3:9].Cl.[N:11]([O-])=[O:12].[Na+].[Cl-].[Na+]>O>[CH3:1][O:2][CH2:3][CH2:4][N:5]([CH2:6][CH2:7][O:8][CH3:9])[N:11]=[O:12] | 1 |
Cl.Cl.N1=CC(=CC=C1)C1=CC2CNCC(C1)C2>>Cl.Cl.CN1CC2CC(=CC(C1)C2)C=2C=NC=CC2 | 5 |
[CH2:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[NH:9][C:10](=[NH:18])[C:11]1[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=1)[CH3:2].C([Li])CCC.Cl[P:25]([CH:29]([CH3:31])[CH3:30])[CH:26]([CH3:28])[CH3:27]>>[CH2:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[NH:9][C:10](=[N:18][P:25]([CH:29]([CH3:31])[CH3:30])[CH:26]([CH3:28])[CH3:27])[C:11]1[CH:12]=[CH:13][C:14]([CH3:17])=[CH:15][CH:16]=1)[CH3:2] | 1 |
ClC1=C(C=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C)OC>>Cl.Cl.ClC1=C(C=C(C=C1)N1CCNCC1)OC | 5 |
ClC1=CC(=CC=C1)F.N1N=C(N=C1)C1=NC=CC=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC=1C=C(C=CC1)N1N=C(N=C1)C1=NC=CC=C1 | 3 |
ClCC(CC(=O)OCC)=O>N(C)(C)C=O.Cl.[H-].[Na+].CC(C)(C)O>C(C)OC(CC(COC(C)(C)C)=O)=O | 3 |
[CH3:1][O:2][C:3]([C:5]1[S:6][C:7]([C:27]2[CH2:32][CH2:31][C:30]([CH3:34])([CH3:33])[CH2:29][CH:28]=2)=[CH:8][C:9]=1[N:10]([C@H:20]1[CH2:25][CH2:24][C@H:23]([OH:26])[CH2:22][CH2:21]1)[C:11]([C@H:13]1[CH2:18][CH2:17][C@H:16]([CH3:19])[CH2:15][CH2:14]1)=[O:12])=[O:4].C(N(C(C)C)C(C)C)C.[CH3:44][O:45][CH2:46]Cl>CN(C1C=CN=CC=1)C.C(Cl)Cl>[CH3:1][O:2][C:3]([C:5]1[S:6][C:7]([C:27]2[CH2:32][CH2:31][C:30]([CH3:33])([CH3:34])[CH2:29][CH:28]=2)=[CH:8][C:9]=1[N:10]([C@H:20]1[CH2:25][CH2:24][C@H:23]([O:26][CH2:44][O:45][CH3:46])[CH2:22][CH2:21]1)[C:11]([C@H:13]1[CH2:18][CH2:17][C@H:16]([CH3:19])[CH2:15][CH2:14]1)=[O:12])=[O:4] | 1 |
CC12[O:10][B:9]([C@@H:11]([NH:28][C:29]([C:31]3([C:34]4[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=4)[CH2:33][CH2:32]3)=[O:30])[CH2:12][C:13]3[C:14](OC)=[C:15]([CH:23]=[CH:24][CH:25]=3)[C:16]([O:18]C(C)(C)C)=[O:17])[O:8]C1CC1CC2C1(C)C.B(Cl)(Cl)Cl>C(Cl)Cl>[OH:8][B:9]1[C@@H:11]([NH:28][C:29]([C:31]2([C:34]3[CH:35]=[CH:36][CH:37]=[CH:38][CH:39]=3)[CH2:32][CH2:33]2)=[O:30])[CH2:12][C:13]2[CH:25]=[CH:24][CH:23]=[C:15]([C:16]([OH:18])=[O:17])[C:14]=2[O:10]1 | 1 |
C(C)OC1=NC=CC2=CC(=C(C=C12)C1=CC=C(N=N1)N(C1CC(NC(C1)(C)C)(C)C)C)OC>>C(C)OC1=NC=CC2=CC(=C(C=C12)C=1N=NC(=CC1)N(C1CC(NC(C1)(C)C)(C)C)C)O | 5 |
ClC1=NC(=NC=N1)NC1CCN(CC1)C(=O)OC(C)(C)C>CS(=O)C.[C-]#N.[K+].N12CCN(CC1)CC2>C(#N)C1=NC(=NC=N1)NC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
C(=O)C1=CC(=C(C2=C1C=CC(O2)CCCC(=O)OC)OC)OC>C1CCCO1.Cl.[OH-].[Na+]>C(=O)C1=CC(=C(C2=C1C=CC(O2)CCCC(=O)O)OC)OC | 3 |
ClC1=NC=C2C(=N1)N(N=C2C)C2CCOCC2.CC1=CC=2N(C=C1N)C=CN2>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CS(=O)(=O)O[Pd]c1ccccc1-c2ccccc2N.COc3ccc(OC)c(c3P(C4CCCCC4)C5CCCCC5)-c6c(cc(cc6C(C)C)C(C)C)C(C)C>CC1=NN(C2=NC(=NC=C21)NC=2C(=CC=1N(C2)C=CN1)C)C1CCOCC1 | 3 |
C(C1=CC=CC=C1)(=O)Cl.C[Sn](C)(Cl)Cl.ClC=1C(=C2CCCC(C2=CC1)(CO)CO)F>C1CCCO1.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)(=O)OCC1(CCCC2=C(C(=CC=C12)Cl)F)CO | 3 |
N1CCC(CC1)N1C(NC[C@H]2CCCC[C@H]12)=O.C(C#C)OC1CCC(CC1)=O>>C(C#C)OC1CCC(CC1)N1CCC(CC1)N1C(NC[C@H]2CCCC[C@H]12)=O | 3 |
BrC1=CC=C(C=C1)C1(CC(C1)(OC)OC)N1C(C2=CC=CC=C2C1=O)=O>>BrC1=CC=C(C=C1)C1(CC(C1)=O)N1C(C2=CC=CC=C2C1=O)=O | 5 |
CS(=O)(=O)OCCOC1=CC2=CC=CC=C2C=C1>N(C)(C)C=O.O.[H-].[Na+]>CC1=C(C=CC(=C1)OCCOC1=CC2=CC=CC=C2C=C1)C(C)=O | 3 |
[CH3:1][C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][CH:5]=[CH:4][C:3]=1[NH:11][C:12](=O)OCCCl.[OH-].[K+].[C:20](O)(=[O:22])C>O>[OH:22][CH2:20][CH2:12][NH:11][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]([N+:8]([O-:10])=[O:9])[C:2]=1[CH3:1] | 1 |
C[C@@H]1CN(C[C@H](C1)C)CCCOC1=CC=C(C=C1)C(CC=O)=O>CO[H].O.NN>C[C@@H]1CN(C[C@H](C1)C)CCCOC1=CC=C(C=C1)C1=NNC=C1 | 3 |
C[O:2][C:3](=[O:20])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11](=[O:19])[C:12]1[CH:17]=[CH:16][C:15](I)=[CH:14][CH:13]=1.[CH:21]1[C:26]([OH:27])=[CH:25][CH:24]=[CH:23][C:22]=1[CH3:28]>>[C:22]1([CH3:28])[CH:23]=[CH:24][CH:25]=[C:26]([O:27][C:15]2[CH:16]=[CH:17][C:12]([C:11]([NH:10][C:5]3[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=3[C:3]([OH:2])=[O:20])=[O:19])=[CH:13][CH:14]=2)[CH:21]=1 | 1 |
[OH-].[Na+].[CH2:3]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[CH2:6][CH2:5][N:4]1[C:13]1[N:18]=[C:17]([CH3:19])[C:16]([CH:20]([CH2:25][CH2:26][CH3:27])[C:21]([O:23]C)=[O:22])=[C:15]([C:28]2[CH:33]=[CH:32][C:31]([CH3:34])=[CH:30][CH:29]=2)[N:14]=1>CO>[CH2:3]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[CH2:6][CH2:5][N:4]1[C:13]1[N:18]=[C:17]([CH3:19])[C:16]([CH:20]([CH2:25][CH2:26][CH3:27])[C:21]([OH:23])=[O:22])=[C:15]([C:28]2[CH:29]=[CH:30][C:31]([CH3:34])=[CH:32][CH:33]=2)[N:14]=1 | 1 |
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