smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC1=CC=C(CN(C2=NC=C(C=N2)C=2C3=C(N=C(N2)N2CCOCC2)N(CC3)C3=CC=C(C(=O)O)C=C3)CC3=CC=C(C=C3)OC)C=C1>>NC1=NC=C(C=N1)C=1C2=C(N=C(N1)N1CCOCC1)N(CC2)C2=CC=C(C(=O)N)C=C2 | 5 |
ClC1=C(C=CC(=C1)[N+](=O)[O-])CCNCC1=CC=C(C=C1)F>>Cl.ClC1=C(C=CC(=C1)[N+](=O)[O-])CCNCC1=CC=C(C=C1)F | 5 |
[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2[CH:11]([CH3:13])[CH3:12])=[C:4](Cl)[N:3]=1.[CH3:15][O:16][C:17]1[CH:18]=[C:19]([CH:22]=[CH:23][C:24]=1[O:25][CH3:26])[CH2:20][NH2:21]>C(N(CC)CC)C>[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2[CH:11]([CH3:13])[CH3:12])=[C:4]([NH:21][CH2:20][C:19]2[CH:22]=[CH:23][C:24... | 1 |
FC=1C(=NNC1)C(=O)O>ClS(Cl)=O.CCO[H]>C(C)OC(=O)C1=NNC=C1F | 3 |
C1(S)C=CC=CC=1.C(Cl)(Cl)Cl.[CH3:12][C:13]([NH:21][C:22](=[O:43])[C@@H:23]([NH:35]C(OC(C)(C)C)=O)[CH2:24][S:25][CH2:26][C:27]1[CH:32]=[CH:31][C:30]([O:33][CH3:34])=[CH:29][CH:28]=1)([CH3:20])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1.[F:44][C:45]([F:50])([F:49])[C:46]([OH:48])=[O:47]>C(OCC)C.CCCCCC>[F:44][C:45]([F:5... | 1 |
[CH:1]([C:3]1[CH:4]=[C:5]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[O:15][C:16]([F:19])([F:18])[F:17])[CH:6]=[CH:7][CH:8]=1)=O.[S:20]1[CH2:24][C:23](=[O:25])[NH:22][C:21]1=[O:26].N1CCCCC1.C(O)(=O)C1C=CC=CC=1>C1(C)C=CC=CC=1.O>[F:17][C:16]([F:19])([F:18])[O:15][C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][C:9]=1[C:5]1[CH:4]=[... | 1 |
[CH3:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[C:4]([CH3:9])[C:3]=1[S:10](Cl)(=O)=O.[Na+].[I-].FCC(O[C:21](=O)[CH2:22]F)=O>CC(C)=O>[CH3:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[C:4]([CH3:9])[C:3]=1[S:10][S:10][C:3]1[C:2]([CH3:1])=[CH:7][C:6]([CH3:8])=[CH:5][C:21]=1[CH3:22] | 1 |
ClC1=CC(=NC(=N1)C)C=1C(=NC(=NC1)OC)OC.FC(C1=CC(=NC=C1F)O[C@H]1CNCC1(F)F)F>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.C(=O)([O-])[O-].[Cs+].[Cs+]>FC(C1=CC(=NC=C1F)O[C@@H]1C(CN(C1)C1=NC(=NC(=C1)C=1C(=NC(=NC1)OC)OC)C)(F)F)F | 3 |
NC1=CC=C(C#N)C=C1.ClCC(=O)O>O>C(#N)C1=CC=C(C=C1)NCC(=O)O | 3 |
[CH3:1][NH2:2].Cl.Cl[CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][N:7]=1>C(O)(C)C>[CH3:1][NH:2][CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][N:7]=1 | 2 |
ClC1=CC(=C(C=C1)O)I.C(#N)C=1C=C(C=CC1F)S(=O)(=O)N(C(OC(C)(C)C)=O)C=1N=CSC1>>ClC1=CC(=C(OC2=C(C=C(C=C2)S(=O)(=O)N(C(OC(C)(C)C)=O)C=2N=CSC2)C#N)C=C1)I | 5 |
[C:1]([O:5][C:6]([NH:8][C@H:9]1[CH2:13][CH2:12][CH2:11][C@H:10]1[O:14]C(=O)C1C=CC([N+]([O-])=O)=CC=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].CO.O.C(=O)([O-])[O-].[K+].[K+]>O>[C:1]([O:5][C:6]([NH:8][C@H:9]1[CH2:13][CH2:12][CH2:11][C@H:10]1[OH:14])=[O:7])([CH3:4])([CH3:2])[CH3:3] | 1 |
[P:1]([O:19][CH2:20]Cl)([O:11][CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)([O:3][CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1)=[O:2].[CH2:22]([O:29][C:30]1[C:31]([OH:53])=[C:32]([C:48]([O:50][CH2:51][CH3:52])=[O:49])[N:33]([C:40]2[CH:45]=[CH:44][C:43]([O:46][CH3:47])=[CH:42][CH:41]=2)[C:34]=1[C:35](=[O:39... | 2 |
C1(=CC=CC=C1)N(C1=CC=CC=C1)CC1NCCC2=CC(=C(C=C12)OC)OC>ClCCl.B(Br)(Br)Br>Br.C1(=CC=CC=C1)N(C1=CC=CC=C1)CC1NCCC2=CC(=C(C=C12)O)O | 3 |
CC=1N=C2N(C=CC=C2NCC2=C(C=CC=C2C)C)C1C>>CC1=C(CNC=2C=3N(C=CC2[N+](=O)[O-])C(=C(N3)C)C)C(=CC=C1)C | 5 |
C1(=CC=CC=C1)O.FC1=C(OCC(=O)N(C)C)C=C(C=C1)[N+](=O)[O-]>O.C([O-])([O-])=O.[K+].[K+].CN1C(CCC1)=O>CN(C(COC1=C(C=CC(=C1)[N+](=O)[O-])OC1=CC=CC=C1)=O)C | 3 |
C1CO1.BrC1=C(SC=C1)C>C1CCCO1.C(CCC)[Li].CCCCCC.B(F)(F)F.CCOCC>CC=1SC=CC1CCO | 3 |
Cl.ON.ClC=1C=C(C#N)C=CC1C1=CC2=C(N=C(N=C2)SC)N(C1=O)CC>>ClC=1C=C(C=CC1C1=CC2=C(N=C(N=C2)SC)N(C1=O)CC)C(NO)=N | 5 |
FC1=CC=C(C=C1)O.COC1=C(C=CC(=C1)OC)C(CC(=O)OCC)=O>>COC1=C(C=CC(=C1)OC)C=1OC2=C(C1C(=O)OCC)C=C(C=C2)F | 3 |
[CH2:1]([O:3][C:4]([C:6]1[CH:7]([C:18]([F:21])([F:20])[F:19])[O:8][C:9]2[C:14]([CH:15]=1)=[CH:13][C:12]([Cl:16])=[CH:11][C:10]=2I)=[O:5])[CH3:2].[F:22][C:23]1[CH:24]=[C:25]([C:29]#[CH:30])[CH:26]=[CH:27][CH:28]=1>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=... | 1 |
[CH3:1][C:2]1[N:6](C(C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[CH:5]=[N:4][C:3]=1/[CH:26]=[CH:27]/[C:28]([C:30]1[C:39]2[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=2)[CH:33]=[CH:32][C:31]=1[CH3:40])=[O:29].[C:41]([OH:44])(=[O:43])[CH3:42].C1C[O:48]CC1>O>[C:28]([OH:48])(=[O:29])/[CH:30]=[CH:42]\[C:41]([OH:44])=[O:43].[CH3:1][C:2]1... | 1 |
C(C)(C)(C)C1=CC=C(C=C1)NC=1C2=C(N=CN1)CN(CC2)CC2=CC=CC=C2>>C(C)(C)(C)C1=CC=C(C=C1)NC=1C2=C(N=CN1)CNCC2 | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([O:9][CH3:10])=[CH:5][C:4]=1[CH2:11][C@H:12]([NH:14][C:15](=[O:20])[C:16]([F:19])([F:18])[F:17])[CH3:13].Cl[CH:22](Cl)[O:23]C.[Sn+6].[Cl-]>ClCCl>[F:19][C:16]([F:17])([F:18])[C:15]([NH:14][C@H:12]([CH3:13])[CH2:11][C:4]1[CH:5]=[C:6]([O:9][CH3:10])[C:7]([CH:22]=[O:23])=[CH:8][C:3]=1[O... | 2 |
FC=1C=C(C(=O)Cl)C=CC1F.BrC1=C(N(N=C1)C)C=1C=C(C=CC1O[C@H]1CN(CC1)C)N>C1CCCO1.CCN(CC)CC>BrC1=C(N(N=C1)C)C=1C=C(C=CC1O[C@H]1CN(CC1)C)NC(C1=CC(=C(C=C1)F)F)=O | 3 |
ClC=1C=C(C=C(C1)Cl)C(/C=C/C1=CC(=C(C(=O)NC2CSC2)C=C1)F)C(F)(F)F>S(=O)(=O)(O[O-])[O-].[K+].[K+].CC(=O)C.O>ClC=1C=C(C=C(C1)Cl)C(/C=C/C1=CC(=C(C(=O)NC2CS(C2)(=O)=O)C=C1)F)C(F)(F)F | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][C:11]=1[OH:12])[C:5]([O:7][CH3:8])=[O:6].Cl[C:14]1[C:19](Cl)=[N:18][CH:17]=[CH:16][N:15]=1>CN(C)C=O>[N:15]1[C:16]2[NH:1][C:2]3[CH:3]=[C:4]([C:5]([O:7][CH3:8])=[O:6])[CH:9]=[CH:10][C:11]=3[O:12][C:17]=2[N:18]=[CH:19][CH:14]=1 | 1 |
FC(C1=CC=C(C=C1)C1=NCCC2=CN=CC=C12)(F)F>CO[H].[Na+].[BH4-]>FC(C1=CC=C(C=C1)C1NCCC2=CN=CC=C12)(F)F | 3 |
C(C)(C)(C)[Si](C)(C)Cl.ClCCCCO>N(C)(C)C=O.c1cnc[nH]1>C(C)(C)(C)[Si](C)(C)OCCCCCl | 3 |
Cl.[NH2:2][C:3]1[CH:23]=[CH:22][C:6]([O:7][CH2:8][CH2:9][CH2:10][O:11][S:12]([C:15]2[CH:20]=[CH:19][C:18]([CH3:21])=[CH:17][CH:16]=2)(=[O:14])=[O:13])=[CH:5][C:4]=1[CH2:24][S:25]([C:28]1[C:37]2[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=2)[CH:31]=[CH:30][CH:29]=1)(=[O:27])=[O:26].[N:38]([O-])=O.[Na+].C(=O)([O-])[O-].[Na+].[N... | 2 |
C(C1=CC=CC=C1)O.ClC=1C(=NC=C(C1)Cl)C#N>>C(C1=CC=CC=C1)OC=1C(=NC=C(C1)OCC1=CC=CC=C1)C#N | 5 |
FC(C1=NC=C(C=C1)C=C)(F)F.C1CCN2CCC3=C(C12)C1=C(N3)N=CC=C1>>FC(C1=CC=C(C=N1)CCN1C2=C(C3=C1CCN1CCCC31)C=CC=N2)(F)F | 5 |
FC(C1=CC(=NC=2N1C=NC2)C2=CC=C(C=C2)C(F)(F)F)F>>FC(C1=CC(=NC=2N1C=NC2I)C2=CC=C(C=C2)C(F)(F)F)F | 5 |
C(C=C)N=C=O.OC1=NNC(=C1)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C=C)NC(=O)N1N=C(C=C1C)O | 3 |
CC=1C=C(C(=NC1)NCC(=O)OC)[N+](=O)[O-]>>CC1=CC2=C(NCC(N2)=O)N=C1 | 5 |
[H-].[Li+].C(S)CC.[CH3:7][C:8]([CH3:28])([O:10][C:11](=[O:27])[CH2:12][O:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[CH:20]([CH2:25][CH3:26])[C:21]([O:23]C)=[O:22])[CH3:9]>CN(C)P(N(C)C)(N(C)C)=O>[CH3:28][C:8]([CH3:9])([O:10][C:11](=[O:27])[CH2:12][O:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[CH:20]([CH2:25][... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:33]=[CH:34][CH:35]=1)[CH2:5][N:6]1[C:14]2[C:9](=[CH:10][C:11]([F:19])=[CH:12][C:13]=2[O:15][CH2:16][CH2:17]Cl)[C:8]([S:20]([C:23]2[C:32]3[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=3)[CH:26]=[CH:25][CH:24]=2)(=[O:22])=[O:21])=[N:7]1.[CH3:36][NH2:37].Cl.CCOCC>CS(C)=O.O>[ClH:1].[Cl:1][C:2]1[CH:3]=[... | 1 |
[NH:1]1[CH:5]=[C:4]([C:6]2[CH:22]=[CH:21][C:9]3[C:10]4[N:11]=[C:12]([C:18](O)=[O:19])[S:13][C:14]=4[CH2:15][CH2:16][O:17][C:8]=3[CH:7]=2)[CH:3]=[N:2]1.[CH3:23][NH:24][CH:25]1[CH2:29][CH2:28][NH:27][CH2:26]1>>[CH3:23][NH:24][CH:25]1[CH2:29][CH2:28][N:27]([C:18]([C:12]2[S:13][C:14]3[CH2:15][CH2:16][O:17][C:8]4[CH:7]=[C:6... | 1 |
O=C1C[C@H]2N(C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC)C1>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.C[Si](C(F)(F)F)(C)C>O[C@@]1(C[C@H]2N(C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC)C1)C(F)(F)F | 3 |
FC(CO)(F)F.C1(CC1)[C@@](CNC(=O)C1=NC(=C(N=C1)Br)C1=CC=C(C=C1)Cl)(C)O>C(=O)([O-])[O-].[Cs+].[Cs+]>C1(CC1)[C@@](CNC(=O)C1=NC(=C(N=C1)OCC(F)(F)F)C1=CC=C(C=C1)Cl)(C)O | 3 |
C(C=C)(=O)Cl>ClCCl.CCN(CC)CC>C(C=C)(=O)N1C[C@@H]2COC3=C(C(N2CC1)=O)C(=NC(=C3Cl)C3=C(C=CC=C3)F)N3CC1=NOC=C1C3C | 4 |
BrC1=CC=C(C(=C1C(=O)O)[N+](=O)[O-])OC>CO[H].[HH].[Ni]>NC1=C(C(=O)O)C(=CC=C1OC)Br | 3 |
Cl.Cl.COC1=CC=C(CNN)C=C1.C(C)OC=C(C#N)C#N>CCO[H].C(C)(C)N(C(C)C)CC>NC1=C(C=NN1CC1=CC=C(C=C1)OC)C#N | 3 |
C(=O)(OC(C)(C)C)NCCCN.BrCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC>CCO[H].CC1OCCC1>C(C)(C)(C)OC(=O)NCCCNCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC | 3 |
[CH:1]([OH:3])=[O:2].C(N(CC)CC)C.Cl[CH2:12][C:13]([O:15][C:16]([CH:19]1[CH2:24][CH2:23][C:22]([O:26][C:27](=[O:30])[CH2:28]Cl)([CH3:25])[CH2:21][CH2:20]1)([CH3:18])[CH3:17])=[O:14].[C:31]([O:34]CC)(=[O:33])C>>[CH:1]([O:3][CH2:12][C:13]([O:15][C:16]([CH:19]1[CH2:24][CH2:23][C:22]([O:26][C:27](=[O:30])[CH2:28][O:34][CH:3... | 1 |
C(NC(C)C)(C)C.C([Li])CCC.[Br:13][C:14]1[CH:15]=[C:16]2[C:21](=[CH:22][CH:23]=1)[C:20](=[O:24])[CH2:19][CH2:18][CH2:17]2.[CH2:25](Br)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>O1CCCC1>[CH2:25]([CH:19]1[CH2:18][CH2:17][C:16]2[C:21](=[CH:22][CH:23]=[C:14]([Br:13])[CH:15]=2)[C:20]1=[O:24])[C:26]1[CH:31]=[CH:30][CH:29]=... | 1 |
NC=1N=CC(=NC1C(=O)NC=1C=NC=CC1)C1=CC=C(C(=O)O)C=C1>N(C)(C)C=O.CCN(CC)CC.O1CCOCC1.N.CS(=O)C.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>NC=1C(=NC(=CN1)C1=CC=C(C=C1)C(=O)N)C(=O)NC=1C=NC=CC1 | 3 |
FC1=C(CBr)C=CC=C1.C1(CCCCC1)N1C(NC(C(=C1O)C(=O)NCC(=O)OCC)=O)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C1(CCCCC1)N1C(N(C(C(=C1O)C(=O)NCC(=O)O)=O)CC1=C(C=CC=C1)F)=O | 3 |
Cl.C1S(CC12CCNCC2)(=O)=O.FC(C1=NC=CC(=C1)OCC(=O)O)(F)F>ClCCl.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>O=S1(CC2(C1)CCN(CC2)C(COC2=CC(=NC=C2)C(F)(F)F)=O)=O | 3 |
ClC=1C=C(C=C(C1)Cl)/C(=C/C(=O)C1=CC(=C(C(=O)NC2CSC2)C=C1)C)/C(F)(F)F>N(C)(C)C=O.[OH-].[Na+]>CC1=C(C(=O)NC2CSC2)C=CC=C1 | 3 |
[C:1]([C:3]1[CH:4]=[CH:5][C:6]([NH:9][C:10]([C:12]2([OH:25])[CH2:17][CH2:16][N:15]([C:18](OC(C)(C)C)=O)[CH2:14][CH2:13]2)=[O:11])=[N:7][CH:8]=1)#[N:2].C(O)(C(F)(F)F)=O.CCN(C(C)C)C(C)C.[CH3:42][C:43]1[C:51]([C@@H:52]2C[O:53]2)=[CH:50][CH:49]=[C:48]2[C:44]=1[CH2:45][O:46][C:47]2=[O:55]>C(Cl)Cl>[C:1]([C:3]1[CH:4]=[CH:5][C... | 2 |
BrCCCCC=C.CC1=CC(=C(C=C1C)N)N>C1CCCO1.CCN(CC)CC.[I-].[Na+]>C(CCCC=C)NC=1C(=CC(=C(C1)C)C)N | 3 |
FC=1C(=NC=C(C1)F)OCC#C>C1CCCO1.CO[H].C[O-].[Na+]>FC=1C=C(C(=NC1)OCC#C)OC | 3 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]1[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=1)[C:7](=[O:21])[C:6]([C:22]1[S:23][CH:24]=[CH:25][CH:26]=1)=[C:5]2[OH:27].C(=O)([O-])[O-].[K+].[K+].Br[CH2:35][CH:36]1[CH2:41][CH2:40][O:39][CH2:38][CH2:37]1.[OH-].[Na+]>O1CCCC1>[Br:1][C:2]1[CH:3]... | 1 |
ClC=1N=NC(=CC1)C1=CC(=CC=C1)[N+](=O)[O-]>CCO[H].[HH].[Pd]>ClC=1N=NC(=CC1)C1=CC(=CC=C1)N | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:28]=[CH:29][C:30]=1[O:31]CC1C=CC(OC)=C(OC)C=1)[C:5]([N:7]([CH3:27])[C:8]1[CH:13]=[CH:12][C:11]([O:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:10][C:9]=1[C:21]([NH:23][CH:24]([CH3:26])[CH3:25])=[O:22])=[O:6].C(O)(C(F)(F)F)=O>C(Cl)Cl>[Cl:1][C:2]1[CH:3]=[C:4]([CH:28]=[CH:29][C:30]=1... | 1 |
[C:1]([C:3]1[S:7][C:6]([C:8]2[C:13]3[C:14](=[O:28])[N:15](CC4C=CC(OC)=CC=4OC)[CH2:16][C:12]=3[C:11]([F:29])=[C:10]([NH:30][C@H:31]([CH2:35][CH:36]([CH3:38])[CH3:37])[C:32]([NH2:34])=[O:33])[N:9]=2)=[CH:5][CH:4]=1)#[N:2]>C(O)(C(F)(F)F)=O>[C:1]([C:3]1[S:7][C:6]([C:8]2[C:13]3[C:14](=[O:28])[NH:15][CH2:16][C:12]=3[C:11]([F... | 1 |
[Cl:1][C:2]1[CH:7]=[C:6](F)[CH:5]=[CH:4][N:3]=1.[Br:9][C:10]1[CH:11]=[CH:12][C:13]([OH:23])=[C:14]([CH:22]=1)[C:15]([N:17]([CH2:20][CH3:21])[CH2:18][CH3:19])=[O:16].C(=O)([O-])[O-].[Cs+].[Cs+]>C(#N)C>[Br:9][C:10]1[CH:11]=[CH:12][C:13]([O:23][C:6]2[CH:5]=[CH:4][N:3]=[C:2]([Cl:1])[CH:7]=2)=[C:14]([CH:22]=1)[C:15]([N:17](... | 1 |
Cl.[F:2][C:3]([F:7])([F:6])[CH2:4][NH2:5].C(N(CC)CC)C.[C:15]([C:18]([CH2:25][C:26](=[O:28])[O-:27])([CH2:20][N+:21]([CH3:24])([CH3:23])[CH3:22])[OH:19])(=[O:17])[CH3:16].[Cl-].C1(N=C=NC2CCCCC2)CCCCC1.C1(NC(NC2CCCCC2)=O)CCCCC1>O1CCCC1.O>[C:15]([C:18]([CH2:25][C:26](=[O:27])[O-:28])([CH2:20][N+:21]([CH3:22])([CH3:24])[CH... | 1 |
C(C)(C)(C)NC1=C(N=C2SC=CN21)C=2SC(=CC2)C#C.FC=1C(=NC=CC1)I>[Cu]I.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>C(C)(C)(C)NC1=C(N=C2SC=CN21)C=2SC(=CC2)C#CC2=NC=CC=C2F | 3 |
C(C1=CC=CC=C1)OCCO.ClC1=C(C#N)C=CC(=N1)NCC>>C(C1=CC=CC=C1)OCCOC1=C(C#N)C=CC(=N1)NCC | 5 |
C(N1C2C=CC=CC=2N([CH2:13][C:14]2[N:18]([CH2:19][CH2:20][CH:21]([CH3:23])[CH3:22])[C:17]3[CH:24]=[CH:25][C:26]([C:28]#[N:29])=[CH:27][C:16]=3[N:15]=2)C1=O)(C)C.[Br:31][C:32]1[C:40]2[C:35](=[CH:36][N:37]=[CH:38][CH:39]=2)[NH:34][N:33]=1>>[Br:31][C:32]1[C:40]2[C:35](=[CH:36][N:37]=[CH:38][CH:39]=2)[N:34]([CH2:13][C:14]2[N... | 2 |
[Cl:1][C:2]1[N:3]([S:15]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)(=[O:17])=[O:16])[C:4]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)=[CH:5][C:6]=1[CH2:7][OH:8].C[N+]1([O-])CCOCC1>C(#N)C.C(OCC)(=O)C.[Ru]([O-])(=O)(=O)=O.C([N+](CCC)(CCC)CCC)CC>[Cl:1][C:2]1[N:3]([S:15]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]... | 1 |
COCCO.[N+](=O)(O)[O-].COC1=CC=C(C=N1)NC(=N)N.CN(C=CC(=O)C=1C(=NC=CC1)C(=O)OCC)C>C([O-])([O-])=O.[Na+].[Na+]>COC1=CC=C(C=N1)NC1=NC=CC(=N1)C1=CC(=NC=C1)C(=O)OCC | 3 |
FC1=CC=C(C=C1)[N+](=O)[O-].CN1C(NCCC1)=O>N(C)(C)C=O.CC(C)(C)[O-].[K+]>CN1C(N(CCC1)C1=CC=C(C=C1)[N+](=O)[O-])=O | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)SC[C@H](N)C(=O)N.C(C=C)OC([C@H](CC1=CC=C(OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C=C1)NC(=O)OC(C)(C)C)=O>ClCCl.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(C=C)OC([C@H](CC1=CC=C(OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CSC(C2=CC=CC=C2)(C2=CC=CC=... | 3 |
C(C)(C)OC(=O)Cl.ClC=1C=C(C(=CC1)N)N.C(C1=CC=CC=C1)(C1=CC=CC=C1)=NC=1C=C(CN2C(CC(CC2)CC(=O)O)=O)C=CC1C#N>>NC1=C(C=C(C=C1)Cl)NC(CC1CC(N(CC1)CC1=CC(=C(C=C1)C#N)N=C(C1=CC=CC=C1)C1=CC=CC=C1)=O)=O | 5 |
C[O:2][C:3]1[CH:12]=[CH:11][C:10]2[C:5](=[CH:6][CH:7]=[C:8]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH:9]=2)[CH:4]=1.Cl.[NH+]1C=CC=CC=1>>[C:13]1([C:8]2[CH:9]=[C:10]3[C:5](=[CH:6][CH:7]=2)[CH:4]=[C:3]([OH:2])[CH:12]=[CH:11]3)[CH:14]=[CH:15][CH:16]=[CH:17][CH:18]=1 | 1 |
C([O:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[C:16]1[N:20]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=2[F:27])[N:19]=[N:18][N:17]=1)C.Br[CH2:29][C:30]([NH2:32])=[O:31]>>[F:27][C:22]1[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=1[N:20]1[C:16]([C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C... | 2 |
N(C)OC.FC=1C=C(C=NC1)C1=NC=2N(C(=C1)NCCC1=CNC3=CC=CC=C13)N=CC2C(=O)O>>FC=1C=C(C=NC1)C1=NC=2N(C(=C1)NCCC1=CNC3=CC=CC=C13)N=CC2C(=O)N(C)OC | 5 |
BrC=1C=C(C=CC1C)CN.C(C)N1N=CC=2C1=NC(=C(C2NC2CCOCC2)CNC(=O)C2(CC2)C(=O)O)CC>ClCCl.CCN(CC)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>BrC=1C=C(C=CC1C)CN(C(=O)C1(CC1)C(=O)N)CC=1C(=C2C(=NC1CC)N(N=C2)CC)NC2CCOCC2 | 3 |
C1(=CC=CC=C1)C=1C(=NC2=CN=CC=C2C1)C1=CC=C(C=C1)CO>>[O-][N+]1=CC=C2C=C(C(=NC2=C1)C1=CC=C(C=C1)CO)C1=CC=CC=C1 | 5 |
[N+](=O)([O-])C1=C(C=CC(=C1)C(=O)O)CBr.CN(C)CC1=CC=NC=C1>>BrCC1=C(C=C(C(=O)OC)C=C1)[N+](=O)[O-] | 5 |
[Br:1][C:2]1[CH:3]=[C:4]([CH:17]=[C:18]([CH:21]=[O:22])[C:19]=1[CH3:20])[CH2:5][N:6]([CH:14]1[CH2:16][CH2:15]1)[C:7](=[O:13])[O:8][C:9]([CH3:12])([CH3:11])[CH3:10].[F:23][C:24]1[CH:25]=[C:26]([Mg]Br)[CH:27]=[CH:28][CH:29]=1>C1COCC1>[Br:1][C:2]1[CH:3]=[C:4]([CH:17]=[C:18]([CH:21]([C:28]2[CH:27]=[CH:26][CH:25]=[C:24]([F:... | 2 |
C(C1=CC=CC=C1)O[C@H]1[C@@H]([C@H]([C@@H]2O[C@@H](OC[C@H]2O1)C1=CC=CC=C1)O[C@@H](C(N[C@H](CC1=CC=CC=C1)C)=O)C)NC(OC(C)(C)C)=O>CO[H].CCN(CC)CC.C1(=CC=C(C=C1)S(=O)(=O)O)C>N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O[C@@H](C(=O)N[C@H](CC1=CC=CC=C1)C)C)O)CO)OCC1=CC=CC=C1 | 3 |
C(=O)(OC(C)(C)C)C1CCN(CC1)N.C1(CC1)N1C(C2=C(C=3C=C(C(=CC13)F)F)OC(=N2)C)=O>C(C)(C)N(C(C)C)CC>C1(CC1)N1C(C2=C(C=3C=C(C(=CC13)N1CCC(CC1)NC(OC(C)(C)C)=O)F)OC(=N2)C)=O | 3 |
C(N)(OC(C)(C)C)=O.ClC1=C(C(=CC=C1)Cl)C=1SC=2C(=NC=C(C2N1)F)N>ClCCl.C(=O)(C(F)(F)F)O>COC(NC1=NC=C(C2=C1SC(=N2)C2=C(C=CC=C2Cl)Cl)F)=O | 3 |
[CH3:1][C@@H:2]1[CH2:8][N:7]([C:9]([C:11]2([CH3:15])[CH2:14][CH2:13][CH2:12]2)=[O:10])[CH2:6][C:5]2[CH:16]=[CH:17][C:18]([C:20]([O:22]C)=O)=[CH:19][C:4]=2[O:3]1.[NH2:24][OH:25].[OH-].[Na+]>C1COCC1.CO>[OH:25][NH:24][C:20]([C:18]1[CH:17]=[CH:16][C:5]2[CH2:6][N:7]([C:9]([C:11]3([CH3:15])[CH2:14][CH2:13][CH2:12]3)=[O:10])[... | 2 |
[CH3:1][O-:2].[Na+:3].[NH:4]1[CH:8]=[N:7][CH:6]=[N:5]1.C[OH:10]>>[NH:4]1[CH:8]=[N:7][C:6]([C:1]([O-:10])=[O:2])=[N:5]1.[Na+:3] | 1 |
CC1(OB(OC1(C)C)C=1C=NNC1)C>N(C)(C)C=O.O.C(Cl)(Cl)(Cl)[H].C(C)(C)O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>ONC(C1=CC=C(C=C1)CN(C1=NC=CC(=C1)C=1C=NNC1)C1=NC=CN=C1)=O | 3 |
[CH3:1][N:2]1[CH2:7][CH2:6][CH:5]([N:8]2[CH2:13][CH2:12][CH:11]([N:14]3[C:18]4=[N:19][CH:20]=[N:21][C:22]([NH2:23])=[C:17]4[C:16]([C:24]4[CH:29]=[CH:28][C:27]([O:30][C:31]5[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=5)=[CH:26][CH:25]=4)=[N:15]3)[CH2:10][CH2:9]2)[CH2:4][CH2:3]1.[C:37]([OH:44])(=[O:43])/[CH:38]=[CH:39]\[C:40](... | 1 |
C1(CC1)C#C.BrC=1C=CC2=C(C1)C1=CC(=CC=C1C=1NC(=NC12)C1=C(C#N)C=CC=C1C#N)C(C)(C)O>>C1(CC1)C#CC=1C=CC2=C(C1)C1=CC(=CC=C1C=1NC(=NC12)C1=C(C#N)C=CC=C1C#N)C(C)(C)O | 5 |
[Cl-].C[Zn+].BrC=1SC(=C(N1)C1=CC(=CC=C1)[N+](=O)[O-])C1=NC(=NC=C1)S(=O)(=O)C>[Cu]I.C1CCCO1.ClCCl.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>CC=1SC(=C(N1)C1=CC(=CC=C1)[N+](=O)[O-])C1=NC(=NC=C1)S(=O)(=O)C | 3 |
BrC=1C(=CC(=NC1)N)C.C1(CC1)B(O)O>C1(=CC=CC=C1)C.O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>C1(CC1)C=1C(=CC(=NC1)N)C | 3 |
CC1(COC(OC1)(C1=CC=CC=C1)CS[C@@H]1[C@H](N(C1=O)C1=CC=CC=C1)C1=CC=C(OCC(=O)OCC)C=C1)C>O.CO[H].CCN(CC)CC>CC1(COC(OC1)(C1=CC=CC=C1)CS[C@@H]1[C@H](N(C1=O)C1=CC=CC=C1)C1=CC=C(OCC(=O)O)C=C1)C | 3 |
C(C1=CC=CC=C1)OC1=C(C(=CC(=C1)OCC1=CC=CC=C1)OC1=CC=C(C=C1)[N+](=O)[O-])C1=CC(=NO1)C(=O)O>C1CCCO1.ClCCl.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>C(C1=CC=CC=C1)OC1=C(C(=CC(=C1)OCC1=CC=CC=C1)OC1=CC=C(C=C1)[N+](=O)[O-])C1=CC(=NO1)C(=O)NCCF | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:10])[CH3:9])=[CH:4][C:3]=1[C:11]([F:14])([F:13])[F:12].[C:15](OCC)(=[O:21])[C:16]([O:18][CH2:19][CH3:20])=[O:17].[Na]>>[CH2:19]([O:18][C:16](=[O:17])/[C:15](/[OH:21])=[CH:9]/[C:8]([C:5]1[CH:6]=[CH:7][C:2]([F:1])=[C:3]([C:11]([F:12])([F:13])[F:14])[CH:4]=1)=[O:10])[CH3:20] | 1 |
CCCCCCCCC=1C=CC(=CC1)CCC(CO)(CO)N.Cl>>NC(CO)(CCC1=CC=C(C=C1)CCCCCCCC)CF | 5 |
[CH2:1]([O:3][C:4]([C:6]1([C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:20]=[CH:19][C:18]([C:21]4[O:25][N:24]=[C:23]([CH3:26])[C:22]=4[CH2:27][NH2:28])=[CH:17][CH:16]=3)=[CH:11][CH:10]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2].[C:29]1([CH2:35][C:36](Cl)=[O:37])[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>>[CH2:1]([O:3][C:4]([C:6]1([C:9]2[C... | 1 |
FC1(CC(C1)OC1=CC(=NC=C1)CC(=O)OC)F>C(C)OCC.CO[H].N>FC1(CC(C1)OC1=CC(=NC=C1)CC(=O)N)F | 3 |
[CH2:1]([O:8][C:9]([N:11]1[CH2:16][CH2:15][N:14]([CH2:17][C:18]2[CH:23]=[CH:22][C:21](Br)=[CH:20][CH:19]=2)[C:13](=[O:25])[CH2:12]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[N:26]1[CH:31]=[CH:30][C:29](OB(O)O)=[CH:28][CH:27]=1.C(=O)([O-])[O-].[Na+].[Na+].C1(C)C=CC=CC=1>C(OCC)(=O)C.C(O)C>[CH2:1]([O:8][C:9]([N:11... | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1Br)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([Li])CCC.S(=O)=O.C1COCC1.[S:29](Cl)([Cl:32])(=[O:31])=[O:30]>C(OCC)C.C1COCC1.O>[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[S:29]([Cl:32])(=[O:31])=[O:30])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
C(C(CO)(CO)N)O.CC1=CC=C(C=C1)N=C=O.BrC=1C(N(N(C1CN1CCC(CC1)O)C)C1=CC=CC=C1)=O>ClCCl>BrC1=C(N(N(C1=O)C1=CC=CC=C1)C)CN1CCC(CC1)OC(NC1=CC=C(C=C1)C)=O | 3 |
COC(C1=C(C(=CC=C1)F)CBr)=O.Cl.N[C@@H]1C(NCCCC1)=O>N(C)(C)C=O.CCN(CC)CC>FC1=C2CN(C(C2=CC=C1)=O)[C@@H]1C(NCCCC1)=O | 3 |
Cl[C:2]1[CH:19]=[CH:18][C:17]([CH2:20][N:21]2[CH2:26][CH2:25][N:24]([S:27](C)(=[O:29])=[O:28])[CH2:23][CH2:22]2)=[CH:16][C:3]=1[CH2:4][NH:5][C:6]([NH:8][C:9]1[CH:10]=[N:11][C:12]([CH3:15])=[CH:13][CH:14]=1)=[O:7].[CH3:31][N:32]([CH3:37])S(Cl)(=O)=O.[CH3:38]S(Cl)(=O)=O>>[CH3:31][N:32]([CH3:37])[S:27]([N:24]1[CH2:25][CH2... | 1 |
[N:1]1([CH2:7][CH2:8][OH:9])[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.[CH3:10][O:11][C:12]([C:14]1[CH:15]=[C:16]([CH3:36])[C:17]2[O:23][C:22]3[C:24]([Cl:32])=[CH:25][C:26]([NH:28][CH2:29][CH2:30]Cl)=[CH:27][C:21]=3[CH2:20][S:19](=[O:34])(=[O:33])[C:18]=2[CH:35]=1)=[O:13]>CN(C=O)C>[CH3:10][O:11][C:12]([C:14]1[CH:15]=[C:16]([C... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([C:14]2[O:19][C:18](=[O:20])[C:17]3[CH:21]=[C:22]([Cl:26])[CH:23]=[C:24]([CH3:25])[C:16]=3[N:15]=2)[N:5]([C:7]2[C:12]([Cl:13])=[CH:11][CH:10]=[CH:9][N:8]=2)[CH:6]=1.[CH3:27][NH:28][NH2:29].O1CCCC1>O>[Br:1][C:2]1[CH:3]=[C:4]([C:14]([NH:15][C:16]2[C:24]([CH3:25])=[CH:23][C:22]([Cl:26])=[CH:21][C:... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]=[C:9]([Cl:28])[C:10]=1[C:11]([N:13]1[C:21]2[CH:20]=[CH:19][N:18]=[C:17]([NH:22][C:23]([CH:25]3[CH2:27][CH2:26]3)=[O:24])[C:16]=2[CH:15]=[CH:14]1)=[O:12])[C:5]([OH:7])=O.C(N=C=NCCCN(C)C)C.ON1C2N=CC=CC=2N=N1.C(N(CC)C(C)C)(C)C.[NH2:59][C@H:60]([C:62]([O:64][CH2:65][CH3:66])=[O:63])[CH3:61]>... | 1 |
[N:1]([C:4]1[N:9]=[C:8]([N:10]2[CH2:15][CH2:14][CH:13]([C:16]([NH:18][S:19]([C:22]3[S:23][C:24]([Cl:27])=[CH:25][CH:26]=3)(=[O:21])=[O:20])=[O:17])[CH2:12][CH2:11]2)[C:7]([Cl:28])=[CH:6][C:5]=1[C:29]1[O:30][C:31]([CH2:34][CH3:35])=[CH:32][N:33]=1)=[N+]=[N-].O.[NH4+].[Cl-]>C1COCC1.CCOC(C)=O>[NH2:1][C:4]1[N:9]=[C:8]([N:1... | 2 |
[CH2:1]([CH:11]([CH2:23][CH2:24][CH2:25]/[CH:26]=[CH:27]\[CH2:28][CH2:29][CH2:30][CH2:31][CH3:32])[CH:12]([OH:22])[CH2:13][CH2:14]/[CH:15]=[CH:16]\[CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])[CH2:2][CH2:3]/[CH:4]=[CH:5]\[CH2:6][CH2:7][CH2:8][CH2:9][CH3:10].Cl.[CH3:34][N:35]([CH3:42])[CH2:36][CH2:37][CH2:38][C:39](O)=[O:40... | 1 |
BrC=1C=CC=2N(C1)C=NC2N=C(C2=CC=CC=C2)C2=CC=CC=C2>Cl.O1CCOCC1>Cl.BrC=1C=CC=2N(C1)C=NC2N | 3 |
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