smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[C:1]1([C:7]2[C:8]([CH:16]=[CH2:17])=[C:9]([C:12]([O:14][CH3:15])=[O:13])[O:10][CH:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>[C].[Pd].C(O)C>[CH2:16]([C:8]1[C:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[CH:11][O:10][C:9]=1[C:12]([O:14][CH3:15])=[O:13])[CH3:17] | 1 |
ClC1=C(C=CC=C1)N1N=C(C=C1C=1SC(=CC1)C1=CC(=CC=C1)S(=O)(=O)C)C(=O)O>N(C)(C)C=O.O1CCOCC1.C1=CC=CC=C1.C(C(=O)Cl)(=O)Cl>ClC1=C(C=CC=C1)N1N=C(C=C1C=1SC(=CC1)C1=CC(=CC=C1)S(=O)(=O)C)C(=O)Cl | 3 |
[Br-].C[Mg+].CON(C(C1=CN=C(C=C1)N1N=CC=C1)=O)C>C1CCCO1>N1(N=CC=C1)C1=CC=C(C=N1)C(C)=O | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[C:11]([N:13]1[CH2:17][CH2:16][CH2:15][CH2:14]1)=[O:12])[C:5]([OH:7])=O.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.C(N(C(C)C)CC)(C)C.[Cl:49][C:50]1[CH:69]=[CH:68][C:53]2[NH:54][C:55]([C@@H:57]([NH2:67])[CH2:58][C:59]3[CH:64]=[C:63]([F:65])[CH:62]=[C:61]([F:66])[CH:... | 1 |
O=C1N(CCC(N1)=O)C=1C=C(C(=O)O)C=CC1OC.FC(C(=O)O)(F)F.COC=1C=C(C=C(C1OC1CCN(CC1)CC1CCNCC1)OC)C1=CN(C(C2=CN=CC=C12)=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>COC1=C(OC2CCN(CC2)CC2CCN(CC2)C(=O)C=2C=CC(=C(C2)N2C(NC(CC2)=O)=O)OC)C(=CC(=C1)C1=CN(C(C2=CN=CC=C12)=O)C)OC | 3 |
F[C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH2:11][CH2:12]C)(=[O:10])=[O:9])=[CH:4][C:3]=1[C:14]#[C:15][Si](C)(C)C.[C:20]([O:24][C:25](=[O:37])[CH2:26][O:27][C:28]1[CH:33]=[CH:32][C:31]([Cl:34])=[CH:30][C:29]=1C#C)([CH3:23])([CH3:22])[CH3:21].IC1C=CC2C=CS(=O)(=O)C=2C=1>>[C:20]([O:24][C:25](=[O:37])[CH2:26][O:27][C:28]1[CH:33]=[C... | 1 |
C(C)(C)(C)OC(=O)N[C@H](CO)C.ClC1=C(C=C(C=N1)O)F>>ClC1=C(C=C(C=N1)OC[C@H](C)NC(OC(C)(C)C)=O)F | 5 |
[C:1]([C:3]1[CH:4]=[C:5]([CH2:9][C:10]([OH:12])=[O:11])[CH:6]=[CH:7][CH:8]=1)#[N:2].[ClH:13].[CH2:14](O)[CH3:15]>[Pd]>[ClH:13].[NH2:2][CH2:1][C:3]1[CH:4]=[C:5]([CH2:9][C:10]([O:12][CH2:14][CH3:15])=[O:11])[CH:6]=[CH:7][CH:8]=1 | 1 |
N1=CC(=CC=C1)CC(=O)O>P(=O)(Cl)(Cl)Cl.P(O)(O)O.CC1CCCCC1>C1=CC(=CN=C1)CC(O)(P(=O)(O)O)P(=O)(O)O | 3 |
[N:1]([C@@H:4]1[CH2:8][N:7]([CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH2:6][C@H:5]1[OH:16])=[N+]=[N-].[H][H].[C:19](OC(=O)C)(=[O:21])[CH3:20]>CO.[Ni]>[CH2:9]([N:7]1[CH2:6][C@@H:5]([OH:16])[C@H:4]([NH:1][C:19](=[O:21])[CH3:20])[CH2:8]1)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1 | 1 |
C1(CC1)C1=C(C(=NO1)C1=C(C=CC=C1)OC(F)(F)F)COC1=CC=C2C(=N1)C(CC1=C(O2)C=C(C=C1)C(=O)OC)(C)C>O.C1CCCO1.CO[H].[OH-].[Na+]>C1(CC1)C1=C(C(=NO1)C1=C(C=CC=C1)OC(F)(F)F)COC1=CC=C2C(=N1)C(CC1=C(O2)C=C(C=C1)C(=O)O)(C)C | 3 |
C1(CC1)N1C([C@H]2N3C(N([C@H](C[C@H]2C1)C3)O)=O)=O>c1ccncc1.[HH].S(=O)(=O)(O)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC.S(=O)(=O)=O.N1=CC=CC=C1>S(=O)(=O)(ON1C(N2[C@H]3[C@@H](C[C@@H]1C2)CN(C3=O)C3CC3)=O)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC | 3 |
COC([C@H](CO[Si](C)(C)C(C)(C)C)C)=O>C(C)OCC.[BH4-].[Li+]>[Si](C)(C)(C(C)(C)C)OC[C@@H](CO)C | 3 |
C[O:2][C:3](=[O:29])/[CH:4]=[CH:5]/[C:6]1[CH:7]=[C:8]2[C:25](=[CH:26][CH:27]=1)[O:24][C:11]1([CH2:16][CH2:15][CH2:14][N:13]([CH2:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)[CH2:12]1)[CH2:10][C:9]2=[O:28].Cl>CC(O)=O>[CH2:17]([N:13]1[CH2:14][CH2:15][CH2:16][C:11]2([CH2:10][C:9](=[O:28])[C:8]3[C:25](=[CH:26][CH:27]... | 1 |
ClCC1=CC=C(C(=O)NC2=CC=C(C=C2)OC(N(C2=CC=CC=C2)C)=O)C=C1>>N1(CCCCC1)CC1=CC=C(C(=O)NC2=CC=C(C=C2)OC(N(C2=CC=CC=C2)C)=O)C=C1 | 5 |
[OH-].[Na+].[Br:3][C:4]1[CH:13]=[C:12]2[C:7]([C:8]([CH3:25])([CH3:24])[C:9](=[O:23])[C:10]([C:15](=[O:22])[CH2:16][CH2:17][C:18]([O:20]C)=[O:19])=[C:11]2[OH:14])=[CH:6][CH:5]=1>C1COCC1.C(Cl)Cl>[Br:3][C:4]1[CH:13]=[C:12]2[C:7]([C:8]([CH3:25])([CH3:24])[C:9](=[O:23])[C:10]([C:15](=[O:22])[CH2:16][CH2:17][C:18]([OH:20])=[... | 1 |
CC1(OB(OC1(C)C)C=1C=CC2=C(NC(CO2)=O)C1)C.BrC=1C(=NN(C1C1=CC=C(C=C1)F)CCC(C)=O)C>>FC1=CC=C(C=C1)C1=C(C(=NN1CCC(C)=O)C)C=1C=CC2=C(NC(CO2)=O)C1 | 5 |
FC(CCI)(F)F.C(C)(C)(C)OC(=O)N1C2CNCC1CC2>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>FC(CCN1CC2CCC(C1)N2C(=O)OC(C)(C)C)(F)F | 3 |
COC=1C=C(C=CC1F)B(O)O.IC1=NN(C2=NC=NC(=C21)N)C(C)C>>FC1=C(C=C(C=C1)C1=NN(C2=NC=NC(=C21)N)C(C)C)OC | 5 |
[Br-].[C:2]1([I+:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:15]([O-:23])(=[O:22])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.[Na+]>>[C:15]([O:23][C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1)(=[O:22])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.[C:2]1([I:8])[CH:7]=[CH:6][... | 1 |
C([O:8][N:9]1[C:14]2[N:15]=[CH:16][N:17]=[C:18]([CH3:19])[C:13]=2[C:12]([NH:20][CH2:21][C:22]2[CH:23]=[N:24][CH:25]=[C:26]([F:28])[CH:27]=2)=[CH:11][C:10]1=[O:29])C1C=CC=CC=1.CO.[H][H]>[OH-].[Pd+2].[OH-].[C].O1CCOCC1>[F:28][C:26]1[CH:27]=[C:22]([CH2:21][NH:20][C:12]2[C:13]3[C:18]([CH3:19])=[N:17][CH:16]=[N:15][C:14]=3[... | 2 |
ClCCl.C(=O)([O-])[O-].[K+].[K+].Br[C:11]1[N:16]=[C:15]([C:17](=[O:20])[NH:18][CH3:19])[C:14]([NH:21][C:22]2[C:27]([C:28]([F:31])([F:30])[F:29])=[CH:26][N:25]=[C:24]([NH:32][C:33]3[CH:45]=[CH:44][C:36]([CH2:37][P:38](=[O:43])([OH:42])[O:39][CH2:40][CH3:41])=[CH:35][C:34]=3[O:46][CH3:47])[N:23]=2)=[CH:13][CH:12]=1.[CH2:4... | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:9]([CH2:20][C:21]([O:23][CH3:24])=[O:22])=[C:10]([C:13]2[CH:18]=[CH:17][C:16]([OH:19])=[CH:15][CH:14]=2)[S:11][CH:12]=1.[NH:25]1[CH:29]=[C:28]([CH2:30][CH2:31]O)[CH:27]=[N:26]1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.N(C(OCC)=O)=NC(OCC)=O>C1COCC1>[Cl:1][C:2]1[CH:7]=[... | 1 |
C1(CC1)C(=O)C1C(C2=C(N=C(S2)NC(C)=O)CC1)=O.N(N)[C@H]1CC[C@H](CC1)C(=O)OCC>C(C)(=O)O>C(C)(=O)NC=1SC2=C(N1)CCC1=C2N(N=C1C1CC1)[C@H]1CC[C@H](CC1)C(=O)OCC | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([C:11]2[CH:12]=[C:13]([N:17](C)[C:18](=O)C)[CH:14]=[CH:15][CH:16]=2)(=[O:10])=[O:9])=[CH:4][CH:3]=1>O1CCOCC1.[OH-].[Na+]>[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([C:11]2[CH:12]=[C:13]([NH:17][CH3:18])[CH:14]=[CH:15][CH:16]=2)(=[O:9])=[O:10])=[CH:4][CH:3]=1 | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COC(CCC1=CC(=C(C=C1)OCC1=CC=CC=C1)CC(N)=O)=O>>COC(CCC1=CC(=C(C=C1)OCC1=CC=CC=C1)CNC(=O)OC(C)(C)C)=O | 5 |
[N+](=O)([O-])C1=C(C(=CC=C1)S(=O)(=O)N1CCCC1)O>C1CCCO1.[HH].[Pd]>NC1=C(C(=CC=C1)S(=O)(=O)N1CCCC1)O | 3 |
[N:1](=[C:3]1[CH2:8][CH2:7][C@H:6]2[C@H:9]3[C@H:19]([CH2:20][CH2:21][C@:4]12[CH3:5])[C@:17]1([CH3:18])[C:12]([CH2:13][C@@H:14]([OH:22])[CH2:15][CH2:16]1)=[CH:11][CH2:10]3)[OH:2].C1(N=C=NC2CCCCC2)CCCCC1.[Cl:38][C:39]1[CH:47]=[CH:46][C:42]([C:43](O)=[O:44])=[CH:41][CH:40]=1>ClCCl>[Cl:38][C:39]1[CH:47]=[CH:46][C:42]([C:43... | 1 |
CC(=C(C)C)C.[O-]Cl=O.[Na+].[CH3:11][C:12]([CH3:41])([CH3:40])[CH:13]([C:20]1[CH:27]=[C:26]([O:28][CH2:29][C:30]2[CH:39]=[CH:38][C:37]3[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=3)[N:31]=2)[CH:25]=[CH:24][C:21]=1[CH:22]=[O:23])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1.[OH2:42]>C1COCC1.CC(O)(C)C.O>[CH3:11][C:12]([CH3:41]... | 2 |
COC1=NOC2=C1C=C(C=C2C)C#CCCN2C(OCC2)=O>>COC1=NOC2=C1C=C(C=C2C)C(=CCCN2C(OCC2)=O)[Sn](CCCC)(CCCC)CCCC | 5 |
CS(=O)(=O)Cl.OCC(C1=NC(=CC=C1)C)NC(OC(C)(C)C)=O>>CS(=O)(=O)OCC(C1=NC(=CC=C1)C)NC(=O)OC(C)(C)C | 5 |
[CH3:1][N:2]1[C:10]2[C@@:9]3([CH3:14])[C:11]([CH3:13])([CH3:12])[C@H:6]([CH2:7][CH2:8]3)[C:5]=2[C:4](=[O:15])[NH:3]1.[Cl:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1I.N1C=CC=CC=1C(O)=O.C(=O)(O)[O-].[K+]>CN(C)C=O.Cl.C(OCC)(=O)C.[Cu]I>[Cl:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[N:3]1[C:4](=[O:15])[C:5]2[C@@H... | 1 |
C1(CCC1)C(=O)C1=CN=C(N1)C(C[C@@H]1CC(CC1)=O)C1=CC=C(C=C1)S(=O)(=O)C1CC1>CC#N.[Xe](F)F>C1(CCC1)C(=O)C1=C(N=C(N1)C(C[C@@H]1CC(CC1)=O)C1=CC=C(C=C1)S(=O)(=O)C1CC1)F | 3 |
Br[C:2]1[CH:3]=[C:4]([N:23]([CH2:30][CH3:31])[CH:24]2[CH2:29][CH2:28][O:27][CH2:26][CH2:25]2)[C:5]([CH3:22])=[C:6]([CH:21]=1)[C:7]([NH:9][CH2:10][C:11]1[C:12](=[O:20])[NH:13][C:14]([CH3:19])=[CH:15][C:16]=1[CH2:17][OH:18])=[O:8].CC1(C)C(C)(C)OB([C:40]2[CH:52]=[CH:51][C:43]([CH2:44][N:45]3[CH2:50][CH2:49][O:48][CH2:47][... | 1 |
OC1C2CC3(CC(CC1C3)C2)C(=O)N[C@@H]2CNCCC2.ClC1=CC=C(OCC(=O)N(CC)CC)C=C1>>C(C)N(C(COC1=CC=C(C=C1)N1C[C@H](CCC1)NC(=O)C12CC3C(C(CC(C1)C3)C2)O)=O)CC | 5 |
C(C1=CC=CC=C1)Br.FC1=C(C(=CC=C1C(F)(F)F)F)O>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)OC1=C(C=CC(=C1F)C(F)(F)F)F | 3 |
FC1=C(C=C(C#N)C=C1)C.FC(C1=NNC2=NC=CC(=C21)C=2C=NC1=CC=CC=C1C2)(F)F>>CC=1C=C(C#N)C=CC1N1N=C(C=2C1=NC=CC2C=2C=NC1=CC=CC=C1C2)C(F)(F)F | 5 |
ClC=1C(=CC(NC1)=O)O>C[SiH](N([Si](C)(C)C)C)C>C[Si](OC1=NC=C(C(=C1)O[Si](C)(C)C)Cl)(C)C | 3 |
[CH3:1][O:2][C:3](=[O:20])[C:4]1[CH:9]=[C:8]([N+:10]([O-])=O)[CH:7]=[C:6]([C:13]2[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][N:14]=2)[CH:5]=1.Cl[Sn]Cl>CO.C(OCC)(=O)C>[CH3:1][O:2][C:3](=[O:20])[C:4]1[CH:5]=[C:6]([C:13]2[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][N:14]=2)[CH:7]=[C:8]([NH2:10])[CH:9]=1 | 1 |
ClC1=C(C=C(C=C1F)C=1NC(C=2N(C1)N=C(C2C2CC2)C(=O)OCC)=O)F>O.CCO[H].[OH-].[Li+]>ClC1=C(C=C(C=C1F)C=1NC(C=2N(C1)N=C(C2C2CC2)C(=O)O)=O)F | 3 |
BrC=1C=C2C=CN=CC2=CC1.CC1(OB(OC1(C)C)C=1C=NNC1)C>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].CCO[H].C([O-])([O-])=O.[Na+].[Na+].COCCOC>N1N=CC(=C1)C=1C=C2C=CN=CC2=CC1 | 3 |
C(Cl)(=O)C(Cl)=O.CS(C)=O.[O:11]1[C:15]2=[CH:16][N:17]=[C:18]([CH2:20][OH:21])[CH:19]=[C:14]2[CH:13]=[CH:12]1.CCN(CC)CC>C(Cl)Cl>[O:11]1[C:15]2=[CH:16][N:17]=[C:18]([CH:20]=[O:21])[CH:19]=[C:14]2[CH:13]=[CH:12]1 | 2 |
BrC(C1=CC=2C(=NOC2C(=O)NC=2SC(=NN2)SC)C=C1)Br>O.CS(=O)C>C(=O)C1=CC=2C(=NOC2C(=O)NC=2SC(=NN2)SC)C=C1 | 3 |
C(C1=CC=CC=C1)OC(N(C)C(C)C(NC(C(C)(C)C)C(=O)N1C2C(CC1)N(CC2OCC2=CC=C(C=C2)F)C(NCC2=CC=CC=C2)=O)=O)=O>CO[H].[HH].[Pd].C(C)(=O)[O-].[NH4+]>C(C1=CC=CC=C1)NC(=O)N1C2C(C(C1)OCC1=CC=C(C=C1)F)N(CC2)C(C(C(C)(C)C)NC(C(C)NC)=O)=O | 3 |
Br.BrCC(=O)C=1C=NC=CC1.C1(=CCCCC1)C1(C(NC(N(C1=O)CC)=O)=O)C>>C1(=CCCCC1)C1(C(N(C(N(C1=O)CC)=O)CC(C=1C=NC=CC1)=O)=O)C | 3 |
F[P-](F)(F)(F)(F)F.[NH4+].[I-].C(C1=CC=CC=C1)N1C=[N+](C(=C1C)C)OC>>F[P-](F)(F)(F)(F)F.C(C1=CC=CC=C1)N1C=[N+](C(=C1C)C)OC | 5 |
C(C)(C)(C)N.FC1=C(C=CC(=C1)F)N1C=2[C@]3(CC[C@@H](C2C(=N1)C(=O)O)C3(C)C)C>>C(C)(C)(C)NC(=O)C1=NN(C=2[C@]3(CC[C@@H](C12)C3(C)C)C)C3=C(C=C(C=C3)F)F | 5 |
CS(=O)(=O)Cl.NC=1C=CC2=C(C=C(O2)C(=O)OCC)C1>c1ccncc1>CS(=O)(=O)NC=1C=CC2=C(C=C(O2)C(=O)OCC)C1 | 3 |
COC1=CC=CC=2C(C(OC21)(C)C)=O>ClCCl.[Na+].[BH4-].CCO[H]>COC1=CC=CC=2C(C(OC21)(C)C)O | 3 |
C(C)(C)(C)OC(=O)N[C@H]1[C@H](N(CCC1)C(=O)[O-])C>>C[C@H]1NCCC[C@H]1NC(OC(C)(C)C)=O | 5 |
COC1=C(C=CC=C1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C.C(C)OC(=O)C1=C(N(C(=C1C)I)C)C>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)OC(=O)C1=C(N(C(=C1C)C1=C(C(=CC=C1)[N+](=O)[O-])OC)C)C | 3 |
Cl[CH2:2][C:3]1[N:4]=[C:5](/[CH:10]=[CH:11]/[C:12]([O:14][CH2:15][CH3:16])=[O:13])[O:6][C:7]=1[CH2:8]C.[O:17]=[CH:18][C:19]1[CH:27]=[CH:26][C:24]([OH:25])=[C:21]([O:22][CH3:23])[CH:20]=1.C(=O)([O-])[O-].[K+].[K+].CN(C)C=O>O>[CH:18]([C:19]1[CH:27]=[CH:26][C:24]([O:25][CH2:2][C:3]2[N:4]=[C:5](/[CH:10]=[CH:11]/[C:12]([O:1... | 1 |
C(C)(C)(C)OCC(=O)O.FC(C=1N=NC(=CC1)OC)F>>C(C)(C)(C)OCC1=C(N=NC(=C1)C(F)F)OC | 5 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[C:11]3[N:12]=[C:13]([N:15]4[C:19]([CH3:21])([CH3:20])[C:18](=[O:22])[N:17]([CH3:23])[C:16]4=[O:24])[S:14][C:10]=3[CH2:9][CH2:8][O:7][C:6]=2[CH:25]=1.[CH3:26][C:27]([OH:44])([CH3:43])[CH2:28][N:29]1[CH:33]=[C:32](B2OC(C)(C)C(C)(C)O2)[CH:31]=[N:30]1>[Pd]>[OH:44][C:27]([CH3:43])([CH3:26])[CH2:2... | 1 |
Br[C:2]1[N:7]=[CH:6][CH:5]=[CH:4][N:3]=1.[NH2:8][CH2:9][CH2:10][CH2:11][NH2:12].[Na]>C(O)C>[NH2:8][CH2:9][CH2:10][CH2:11][NH:12][C:2]1[N:7]=[CH:6][CH:5]=[CH:4][N:3]=1 | 1 |
[C:1]([C:5]1[CH:25]=[CH:24][CH:23]=[CH:22][C:6]=1[C:7]([NH:9][N:10]([CH3:21])[C:11]([NH:13][C:14]1[CH:19]=[CH:18][CH:17]=[C:16]([F:20])[CH:15]=1)=[S:12])=[O:8])(OC)=[O:2].[BH4-].[Na+].O.Cl>C(O)C>[OH:2][CH2:1][C:5]1[CH:25]=[CH:24][CH:23]=[CH:22][C:6]=1[C:7]([NH:9][N:10]([CH3:21])[C:11]([NH:13][C:14]1[CH:19]=[CH:18][CH:1... | 1 |
CN([C@@H]1CNCC1)C.C(C)C1=C(C=CC(=C1)O)C1=CC=C2C(=NNC2=C1)C1=NC2=C(CN([C@@H](C2)C(=O)O)C(C)C)N1>N(C)(C)C=O.C(=O)(C(F)(F)F)O.C(C)(C)N(C(C)C)CC.NN.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>CN([C@@H]1CN(CC1)C[C@@H]1CC2=C(CN1C(C)C)NC(=N2)C2=NNC1=CC(=CC=C21)C2=C(C=C(C=C2)O)CC)C | 3 |
CI.COC(C(C1=CC=CC=C1)C1=C(C=CC(=C1)Br)[N+](=O)[O-])=O>N(C)(C)C=O.[H-].[Na+]>COC(C(C)(C1=CC=CC=C1)C1=C(C=CC(=C1)Br)[N+](=O)[O-])=O | 3 |
N1N=CC=2C(=CC=CC12)N.BrC1=CC(=C(C=C1)C(CC(C(=O)O)(C(F)(F)F)O)(C)C)OC>>BrC1=CC(=C(C=C1)C(CC(C(=O)NC1=C2C=NNC2=CC=C1)(C(F)(F)F)O)(C)C)OC | 5 |
[OH:1][CH2:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH2:15][CH2:14][CH:13]([NH:16][C:17]([O:19][CH2:20][C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)=[O:18])[CH2:12][CH2:11]2)=[CH:6][CH:5]=1.[C:27]1([CH3:37])[CH:32]=[CH:31][C:30]([S:33](Cl)(=[O:35])=[O:34])=[CH:29][CH:28]=1.O>N1C=CC=CC=1>[S:33]([O:1][CH2:2][CH2:3][C:... | 1 |
Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[CH:9][N:10]=2)[N:7]=1.[CH2:11]([N:16]1C=[CH:19][C:18](B2OC(C)(C)C(C)(C)O2)=[CH:17]1)[C:12]([CH3:15])([CH3:14])[CH3:13].C(Cl)Cl.CC([O-])=O.[K+].CC#[N:40]>CCOC(C)=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]>[CH2:11]([N:16]1[CH:... | 2 |
Br[C:2]1[CH:3]=[C:4]([CH2:8][CH:9]([CH3:12])[C:10]#[N:11])[CH:5]=[CH:6][CH:7]=1.[CH:13]([O-])=[O:14].[Na+]>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>[CH:13]([C:2]1[CH:3]=[C:4]([CH2:8][CH:9]([... | 1 |
C(C1=CC=CC=C1)Br.C(C)C1=C(OCCCCOCC=NO)C(=CC(=C1)OCC=C(Cl)Cl)CC>>C(C1=CC=CC=C1)ON=CCOCCCCOC1=C(C=C(C=C1CC)OCC=C(Cl)Cl)CC | 5 |
[Br-].C[Mg+].ClC=1C=CC(=NC1)C(=O)N(C)OC>C1CCCO1>ClC=1C=CC(=NC1)C(C)=O | 3 |
[F:1][C:2]1[CH:10]=[C:9]([F:11])[C:8]([F:12])=[C:7]([CH3:13])[C:3]=1[C:4](O)=[O:5].C(Cl)(=O)C([Cl:17])=O>CN(C=O)C.ClCCl>[F:1][C:2]1[CH:10]=[C:9]([F:11])[C:8]([F:12])=[C:7]([CH3:13])[C:3]=1[C:4]([Cl:17])=[O:5] | 1 |
[C:1]([C:3]1[CH:8]=[C:7]([CH3:9])[N:6]2[C:10]([CH2:18][CH:19]3[CH2:24][CH2:23][C:22]([F:26])([F:25])[CH2:21][CH2:20]3)=[C:11](C(OCC)=O)[N:12]=[C:5]2[CH:4]=1)#[N:2].[CH3:27][Mg]Br.[Cl-].[NH4+].[CH2:32]1[CH2:36][O:35]CC1>>[F:26][C:22]1([F:25])[CH2:21][CH2:20][CH:19]([CH2:18][C:10]2[N:6]3[C:7]([CH3:9])=[CH:8][C:3]([C:1]#[... | 1 |
C(C=C)#N.Cl.Cl.NC1CCC(CC1)N1C(=NC=2C1=C1C(=NC2)C=CS1)[C@@H](C)O>>O[C@H](C)C1=NC=2C(=C3C(=NC2)C=CS3)N1[C@@H]1CC[C@H](CC1)NCCC#N | 5 |
BrC1=C(C=C(OC=2N(C=CN2)C)C=C1)OC>>BrC1=C(C=C(C=C1)OC=1N(C=CN1)C)O | 5 |
[N+](=O)([O-])C1=NN(C=C1)C1CCN(CC1)C(C)=O>[Fe].CCO[H].[Cl-].[NH4+]>NC1=NN(C=C1)C1CCN(CC1)C(C)=O | 3 |
[CH:1]([C:3]1[S:7][C:6]([NH:8][CH:9]([CH:27]([CH3:29])[CH3:28])[C:10]([NH:12][C@@H:13]([CH3:26])[C:14]([NH:16][C@@H:17]([CH3:25])[C:18]([O:20]C(C)(C)C)=[O:19])=[O:15])=[O:11])=[N:5][CH:4]=1)=[O:2].C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH:1]([C:3]1[S:7][C:6]([NH:8][CH:9]([CH:27]([CH3:29])[CH3:28])[C:10]([NH:12][C@@H:13]([CH3:26])[C... | 1 |
CC1(C)C(C)(C)OB([C:9]2[CH:17]=[CH:16][CH:15]=[C:14]3[C:10]=2[CH2:11][N:12]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:13]3)O1.[NH4+].[Cl-].C1C[O:31]CC1>O.OO>[OH:31][C:9]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:10]=1[CH2:11][N:12]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:13]2 | 2 |
N1=CN=CC=C1>>C(N)(=O)C1=CN(C2=CC=C(C=C12)C=1C=NC=2N(C1)N=C(C2)C)CC(=O)OC(C)(C)C | 5 |
[F:1][C:2]1[C:11]2[O:10][CH2:9][CH:8]([NH:12][CH2:13][CH2:14][CH2:15][C:16]3[C:24]4[C:19](=[CH:20][CH:21]=[C:22]([O:25][CH3:26])[CH:23]=4)[NH:18][CH:17]=3)[CH2:7][C:6]=2[C:5]([C:27]([NH2:29])=[O:28])=[CH:4][CH:3]=1.[CH:30](=O)[CH2:31][CH3:32]>>[F:1][C:2]1[C:11]2[O:10][CH2:9][CH:8]([N:12]([CH2:13][CH2:14][CH2:15][C:16]3... | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[O:11][CH3:12])[C:5]([OH:7])=O.Cl.[CH3:14][O:15][C:16](=[O:23])[C@@H:17]([CH2:19][CH:20]([CH3:22])[CH3:21])[NH2:18].ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C>O.C(N(CC)CC)C.CN(C=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[O:11][CH3:12])[C:5]([NH:18][C@H:17]([CH2:19][CH:... | 2 |
[C:1]1([S:7]([NH:10][C:11](=[O:33])[C:12]2[CH:17]=[CH:16][C:15]([NH2:18])=[C:14]([NH:19][CH2:20][C:21]3[CH:26]=[CH:25][C:24]([C:27]4[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=4)=[CH:23][CH:22]=3)[CH:13]=2)(=[O:9])=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH:34](O)=O>>[C:1]1([S:7]([NH:10][C:11]([C:12]2[CH:17]=[CH:16][C:15]3... | 1 |
C(C1=CC=CC=C1)S.BrC1=CC=C2C(=CN(C(C2=C1)=O)CC1=CC=C(C=C1)OC)Cl>>C(C1=CC=CC=C1)SC1=CC=C2C(=CN(C(C2=C1)=O)CC1=CC=C(C=C1)OC)Cl | 5 |
FC(C1=NN(C=2CCCCC12)CC(=O)O)(F)F.C1(=CC=CC=C1)CC(N)C1=CN=NN1C1=CC=CC=C1>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>C1(=CC=CC=C1)CC(C1=CN=NN1C1=CC=CC=C1)NC(CN1N=C(C=2CCCCC12)C(F)(F)F)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9](=O)[CH2:10][C:11]#[N:12])[CH:5]=[CH:6][C:7]=1[Cl:8].[NH2:14][C:15]1[NH:19][N:18]=[C:17]([C:20]([OH:22])=[O:21])[CH:16]=1>N1C=CC=CC=1>[NH2:12][C:11]1[N:19]2[N:18]=[C:17]([C:20]([OH:22])=[O:21])[CH:16]=[C:15]2[N:14]=[C:9]([C:4]2[CH:5]=[CH:6][C:7]([Cl:8])=[C:2]([Cl:1])[CH:3]=2)[CH:10]=1 | 1 |
COC(=O)C=1C=NC(=NC1)C>O.BrN1C(CCC1=O)=O.C(Cl)(Cl)(Cl)Cl.CC(C)(C#N)/N=N/C(C)(C)C#N>BrCC1=NC=C(C=N1)C(=O)OC | 3 |
[OH:1][C:2]1[CH:6]([CH:7]([CH3:9])[CH3:8])[NH:5][C:4](=[O:10])[CH:3]=1.[CH:11](=O)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.[NH:19]1[C:27]2[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=2)[C:21]([CH2:28][CH2:29][NH:30][S:31]([C:34]2[CH:43]=[CH:42][C:41]3[C:36](=[CH:37][CH:38]=[CH:39][CH:40]=3)[CH:35]=2)(=[O:33])=[O:32])=[C... | 1 |
[NH2:1][C:2]1[N:7]=[C:6]([N:8]2[C:16]3[C:11](=[CH:12][CH:13]=[C:14]([I:17])[CH:15]=3)[C:10]([C:18]([OH:20])=O)=[N:9]2)[CH:5]=[CH:4][N:3]=1.S(Cl)(Cl)=O.[NH:25]1[CH2:30][CH2:29][O:28][CH2:27][CH2:26]1.C(=O)([O-])[O-].[Na+].[Na+]>C(Cl)Cl.CN(C=O)C>[I:17][C:14]1[CH:15]=[C:16]2[C:11]([C:10]([C:18]([N:25]3[CH2:30][CH2:29][O:2... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][C:9]([F:12])([F:11])[F:10])=[CH:4][C:3]=1[S:13][CH2:14][C:15]#[N:16]>CCO.Cl>[NH2:16][C:15]1[CH2:14][S:13][C:3]2[CH:4]=[C:5]([O:8][C:9]([F:10])([F:11])[F:12])[CH:6]=[CH:7][C:2]=2[N:1]=1 | 1 |
[NH:1]1[CH:5]=[CH:4][CH:3]=[C:2]1C(OC)=O.[C:10]([O-:13])(=[O:12])C.[Na+].[Br:15]Br.O1[CH2:22][CH2:21]OCC1>>[CH2:21]([O:13][C:10]([C:4]1[CH:3]=[C:2]([Br:15])[NH:1][CH:5]=1)=[O:12])[CH3:22] | 1 |
OC=1C=C(C=O)C=C(C1)O.NCCC1=CC=C(OCCC2=CC(=C(C=C2)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2)C=C1>ClCCl.[Mg+2].[O-]S([O-])(=O)=O.[Na+].[BH4-].C(C)(=O)O>N.C(C)(C)N(CC[C@H](C1=CC=CC=C1)C=1C=C(C=CC1O)CCOC1=CC=C(C=C1)CCNCC=1C=C(C=C(C1)O)O)C(C)C | 3 |
C(CCC)N1SC2=NC3=C(N2C1=O)C=CC=C3.BrC(C#N)(C1=NC=CC=C1)Br>ClCCl>BrC(C1=NSC2=NC3=C(N21)C=CC=C3)(C3=NC=CC=C3)Br | 3 |
[C:1]([C:5]1[CH:6]=[C:7]([CH:10]=[C:11]([C:14]([CH3:17])([CH3:16])[CH3:15])[C:12]=1[OH:13])[CH:8]=O)([CH3:4])([CH3:3])[CH3:2].[S:18]1[CH2:22][C:21](=[O:23])[NH:20][C:19]1=[O:24].C([O-])(=O)C.[Na+]>C(O)(=O)C>[CH3:16][C:14]([C:11]1[CH:10]=[C:7]([CH:8]=[C:22]2[S:18][C:19](=[O:24])[NH:20][C:21]2=[O:23])[CH:6]=[C:5]([C:1]([... | 1 |
NC=1C=C2CC3(CC2=CC1)NC(NC3=O)=O.C(CCC)C1C(N(C2=C(S1)C=CC=C2)CC(=O)O)=O>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>C(CCC)C1C(N(C2=C(S1)C=CC=C2)CC(=O)NC=2C=C1CC3(CC1=CC2)NC(NC3=O)=O)=O | 3 |
C(C)(=O)Cl.NC=1C=CC(=C(C1)C=1C2=C(C(N(N1)[C@H](C)C1=CC=C(C=C1)C(F)(F)F)=O)C(=NO2)C)OC>ClCCl.CCN(CC)CC>COC1=C(C=C(C=C1)NC(C)=O)C=1C2=C(C(N(N1)[C@H](C)C1=CC=C(C=C1)C(F)(F)F)=O)C(=NO2)C | 3 |
[CH2:1]([O:3][C:4]([C:6]1[O:7][C:8]2[CH:15]=[CH:14][CH:13]=[C:12]([O:16][CH2:17][CH2:18]OS(C)(=O)=O)[C:9]=2[C:10]=1[CH3:11])=[O:5])[CH3:2].[C:24]([NH2:28])([CH3:27])([CH3:26])[CH3:25]>C1COCC1.C(OCC)(=O)C>[CH2:1]([O:3][C:4]([C:6]1[O:7][C:8]2[CH:15]=[CH:14][CH:13]=[C:12]([O:16][CH2:17][CH2:18][NH:28][C:24]([CH3:27])([CH3... | 1 |
C(#N)CC(=O)OC(C)(C)C.C1(CC1)C=O>>C(#N)/C(/C(=O)OC(C)(C)C)=C\C1CC1 | 5 |
N1(N=NC2=C1C=CC=C2)C(=O)C2=CC=CC(=N2)C(=O)OC>C1CCCO1.[OH-].[Na+].CNC>CN(C(=O)C1=CC=CC(=N1)C(=O)OC)C | 3 |
O=[C:2]1[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:12][C:11]([N:14]3[CH2:18][C@H:17]([CH2:19][N:20]4[CH:24]=[CH:23][N:22]=[N:21]4)[O:16][C:15]3=[O:25])=[CH:10][C:9]=2[F:26])[CH2:4][CH2:3]1.CN.C(O[BH3-])(=O)C.[Na+].[CH2:35]([N:37](CC)CC)C>O1CCCC1.ClCCl.C(O)(=O)C.O>[CH3:35][NH:37][CH:2]1[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:1... | 1 |
OC1=C(C=CC(=C1)C)NC(C1=C(C=CC(=C1)[N+](=O)[O-])Cl)=O>>ClC1=C(C=C(C=C1)[N+](=O)[O-])C=1OC2=C(N1)C=C(C=C2)C | 5 |
C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)OCC)O.O1C(=CC=C1)C=1OC(=C(N1)COC1=C(C=C(C=C1)CO)OCOC)C>>C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)OCC)OCC1=CC(=C(C=C1)OCC=1N=C(OC1C)C=1OC=CC1)OCOC | 5 |
BrC1=CC=C(C=C1)/C(=C/COC1=CC(=C(OCC(=O)OC)C=C1)C)/C1=CC=C(C=C1)I.C(#C)N1CCC(CC1)C(=O)OCC>[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].C(C)(C)NC(C)C>BrC1=CC=C(C=C1)\C(=C\COC1=CC(=C(C=C1)OCC(=O)O)C)\C1=CC=C(C=C1)C#CC1=CC=C(CN2CCC(CC2)C(=O)OCC)C=C1 | 3 |
C1(=CC=CC=C1)C=1C=C2C(=CNC2=C(C1)C(=O)N)C1CCNCC1.CN(CCC(=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>CN(CCC(=O)N1CCC(CC1)C1=CNC2=C(C=C(C=C12)C1=CC=CC=C1)C(=O)N)C | 3 |
[C:1]([Si:5]([O:8][CH2:9][C:10]1[CH:15]=[CH:14][C:13](/[CH:16]=[CH:17]/I)=[CH:12][CH:11]=1)([CH3:7])[CH3:6])([CH3:4])([CH3:3])[CH3:2].COC(=O)[C@@H](N[C:33](=[O:57])[C:34]1[CH:39]=[CH:38][C:37]([C:40]#[C:41]/C=C/C2C=CC(CN3CCOCC3)=CC=2)=[CH:36][CH:35]=1)CNC(=O)CNC1CC1.CCN(CC)CC.C1C[O:69][CH2:68]C1>CCOC(C)=O.Cl[Pd](Cl)([P... | 2 |
[N:1]1([C:12](=[O:13])[C:11]2[NH:10][CH:9]=[N:8][C:7]=2[N:5]([CH3:6])[C:3]1=[O:4])[CH3:2].C(=O)([O-])[O-].[K+].[K+].[Cl:20][C:21]1[CH:36]=[C:35]([Cl:37])[CH:34]=[CH:33][C:22]=1[C:23]([C:25]1[CH:32]=[CH:31][C:28]([CH2:29]Br)=[CH:27][CH:26]=1)=[O:24]>CN(C=O)C.O>[Cl:20][C:21]1[CH:36]=[C:35]([Cl:37])[CH:34]=[CH:33][C:22]=1... | 1 |
ClC1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)Cl>CCO[H].O.NN>ClC1=CC=C(C=C1)C(C1=CC=C(C=C1)Cl)=NN | 3 |
ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)OCCC2=NC=3NCCCC3C=C2)C(=O)OC)C(=CC=C1)Cl>>ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)OCCC2=NC=3NCCCC3C=C2)C(=O)O)C(=CC=C1)Cl | 5 |
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