smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Cl[CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([CH2:12][C:13]2[C:14]([O:21][C@@H:22]3[O:48][C@H:47]([CH2:49][O:50][C:51](=[O:56])[C:52]([CH3:55])([CH3:54])[CH3:53])[C@@H:39]([O:40][C:41](=[O:46])[C:42]([CH3:45])([CH3:44])[CH3:43])[C@H:31]([O:32][C:33](=[O:38])[C:34]([CH3:37])([CH3:36])[CH3:35])[C@H:23]3[O:24][C... | 1 |
N1=C(C=CC2=CC=CC=C12)COC1=CC=C(C=O)C=C1.C1(=CC=CC=C1)CCC[Mg]Br>C1CCCO1>C1(=CC=CC=C1)C(CCCO)C1=CC=C(C=C1)OCC1=NC2=CC=CC=C2C=C1 | 3 |
[F:1][C:2]1[CH:44]=[CH:43][C:5]([O:6][C:7]2[C:8]([NH:23][C:24]3[S:28][N:27]=[C:26]([CH2:29][CH:30]4[CH2:35][CH2:34][N:33](C(OC(C)(C)C)=O)[CH2:32][CH2:31]4)[N:25]=3)=[N:9][CH:10]=[C:11]([S:13][C:14]3[CH:19]=[CH:18][N:17]=[C:16]4[CH:20]=[CH:21][S:22][C:15]=34)[CH:12]=2)=[CH:4][CH:3]=1.CO.C(Cl)[Cl:48].[ClH:50]>O1CCOCC1>[C... | 1 |
N1CCS(CC1)(=O)=O.ClCC1=NN=NN1C1=CC(=CC=C1)C(F)(F)F>CC#N.CCN(CC)CC>FC(C=1C=C(C=CC1)N1N=NN=C1CN1CCS(CC1)(=O)=O)(F)F | 3 |
OC1CCNCC1.BrC=1C=C(CN2N=C(C=C2C)C2=NC(=NO2)C2=CC=C(C=C2)OC(F)(F)F)C=CC1>>CC1=CC(=NN1CC=1C=C(C=CC1)N1CCC(CC1)O)C1=NC(=NO1)C1=CC=C(C=C1)OC(F)(F)F | 5 |
ClCC=1N=C2N(C=C(C=C2N2C=NN=C2)C2CC2)C1>CC#N.O.N>C1(CC1)C=1C=C(C=2N(C1)C=C(N2)CN)N2C=NN=C2 | 3 |
[CH3:1][CH2:2][O-:3].[Na+].[CH2:5]([OH:7])[CH3:6].[Cl:8][C:9]1[C:14]([C:15]#[N:16])=[CH:13][N:12]=[C:11]([Cl:17])[CH:10]=1>CN(C)C=O.O>[Cl:17][C:11]1[CH:10]=[C:9]([O:3][CH2:2][CH3:1])[C:14]([C:15]#[N:16])=[CH:13][N:12]=1.[Cl:8][C:9]1[C:14]([C:15]#[N:16])=[CH:13][N:12]=[C:11]([O:7][CH2:5][CH3:6])[CH:10]=1 | 1 |
C(=C)C1=CC=C(O1)C(=O)OC>CO[H].[HH].[OH-].[Pd+2].[OH-]>C(C)C1=CC=C(O1)C(=O)OC | 3 |
[CH3:1][Si:2]([CH:5](O)[CH3:6])([CH3:4])[CH3:3].C([Li])CCC.Cl[C:14]1[N:19]=[C:18]([Cl:20])[CH:17]=[CH:16][N:15]=1.C1C[O:24]CC1>C(OCC)C>[Cl:20][C:18]1[CH:17]=[CH:16][N:15]=[C:14]([O:24][CH2:6][CH2:5][Si:2]([CH3:4])([CH3:3])[CH3:1])[N:19]=1 | 1 |
[C:1]([C:3]1[CH:12]=[CH:11][C:10]2[C:5](=[CH:6][CH:7]=[C:8]([O:13][CH3:14])[CH:9]=2)[CH:4]=1)#[CH:2].Br[C:16]1[CH:21]=[C:20]([Cl:22])[CH:19]=[CH:18][C:17]=1[OH:23]>C(N(CC)CC)C.C(NCC)C.[Cu]I.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)C2... | 1 |
N(=[N+]=[N-])C[C@@H](CO[Si](C)(C)C(C)(C)C)NC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)Br>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3>NCC(CO[Si](C)(C)C(C)(C)C)NC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)Br | 3 |
[NH2:1][C:2]1[N:6]=[CH:5][NH:4][N:3]=1.Br[CH:8]([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[CH3:9]>>[C:10]1([CH:8]([N:4]2[CH:5]=[N:6][C:2]([NH2:1])=[N:3]2)[CH3:9])[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1 | 1 |
C(C)(=O)O[C@@H](CCCCN1C(=O)N(C=2N=C(N(C2C1=O)COCC)NCCO)C)C>>O[C@@H](CCCCN1C(=O)N(C=2N=C(NC2C1=O)NCCCl)C)C | 5 |
CC1=CC=C(COC(ON2C(CCC2=O)=O)=O)C=C1.COC=1C(=NC=CN1)NCC1CCNCC1>N(C)(C)C=O>CC1=CC=C(COC(=O)N2CCC(CC2)CNC2=NC=CN=C2OC)C=C1 | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([Br:8])=[CH:4][N:3]=1.C([Li])CCC.CCCCCC.CN([CH:23]=[O:24])C.[BH4-].[Na+]>C1(C)C=CC=CC=1.CCOC(C)=O.[NH4+].[Cl-]>[OH:24][CH2:23][C:2]1[CH:7]=[CH:6][C:5]([Br:8])=[CH:4][N:3]=1 | 1 |
C1C(CC2=CC=CC=C12)NS(=O)(=O)C(C)C>>IC=1C=C2CC(CC2=CC1)NS(=O)(=O)C(C)C | 5 |
NC1=NNC(=C1)C=1OC=CC1.C(C)OC(\C=C\OCC)=O>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>O1C(=CC=C1)C1=NN2C(N=C(C=C2)O)=C1 | 3 |
NC1CN(C1)C(=O)OC(C)(C)C.CN1N=C(C=2C1=NC=C(C2)C(F)(F)F)NCC(=O)O>>CN1N=C(C=2C1=NC=C(C2)C(F)(F)F)NCC(=O)NC2CN(C2)C(=O)OC(C)(C)C | 5 |
[N:1]1([C:7]([O:9][CH:10](Cl)[CH3:11])=[O:8])[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[Cl:13][C:14]1[C:15]([F:54])=[C:16]([C@@H:20]2[C@:24]([C:27]3[CH:32]=[CH:31][C:30]([Cl:33])=[CH:29][C:28]=3[F:34])([C:25]#[N:26])[C@H:23]([CH2:35][C:36]([CH3:39])([CH3:38])[CH3:37])[NH:22][C@H:21]2[C:40]([NH:42][C:43]2[CH:51]=[CH:50][C:46](... | 1 |
C(C=C)#N.ClC=1C=CC(=C(C(=O)C2=C(C=CC=C2)F)C1)I>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.Cl>FC1=C(C(=O)C2=C(C=CC(=C2)Cl)C=CC#N)C=CC=C1 | 3 |
C(C)(C)(C)C1=CC=C(CNCCC2=CC(=C(C=C2)Cl)Cl)C=C1.C(C)OC(C1=C(N=CC(=C1)CC)NC)=O>C1CCCO1.[OH-].[K+].CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>C(C)(C)(C)C1=CC=C(CN(C(C2=C(N=CC(=C2)CC)NC)=O)CCC2=CC(=C(C=C2)Cl)Cl)C=C1 | 3 |
[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[CH:8]=[N:9][C:10]1[CH:15]=[C:14]([C:16]([F:19])([F:18])[F:17])[CH:13]=[CH:12][C:11]=1[OH:20].C(O)(=O)C.C(O)(=O)C.IC1C=CC=CC=1>CO>[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[C:8]1[O:20][C:11]2[CH:12]=[CH:13][C:14]([C:16]([F:18])([F:17])[F:19])=[CH:15][C:10]=2[N:9]=1 | 1 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][N:6]1[C:10](=[O:11])[C:9]([CH3:13])([CH3:12])[S:8][CH2:7]1.[CH3:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=1[N:21]1[CH2:26][CH2:25][NH:24][CH2:23][CH2:22]1.C([O-])([O-])=O.[K+].[K+].N[C@H](C(O)=O)CC1C=C2C(C=CC=C2)=CC=1.[Br-].CO.C(Cl)[Cl:53]>C(OCC)(=O)C.C(#N)C>[ClH:53].[CH3:14][C:15]1[... | 1 |
OC1CN(CC(OC1)C)C(=O)OC(C)(C)C>CO[H].Cl>CC1OCC(CNC1)O | 3 |
Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[N:7][CH:6]=[C:5]2[NH:12][CH:13]1[CH2:18][CH2:17][N:16]([C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[CH2:15][CH2:14]1.[Li+].C[Si]([N-][Si](C)(C)C)(C)C.[Li]CCCC.[Cl:41][C:42]1[CH:47]=[CH:46][C:45]([C:48]([C:50]2[CH:55]=[CH:54][C:53]([Cl:56])=[CH:52][CH:51]=2... | 2 |
[CH2:1]([C:3]1[CH:34]=[CH:33][C:6]([CH2:7][O:8][C:9]2[CH:14]=[CH:13][C:12]([CH:15]3[CH2:18][N:17]([C:19]([C:21]4[CH:26]=[C:25]([O:27][CH2:28][CH2:29][OH:30])[CH:24]=[CH:23][N:22]=4)=[O:20])[CH2:16]3)=[CH:11][C:10]=2[O:31][CH3:32])=[CH:5][CH:4]=1)[CH3:2].C(N(CC)CC)C.[CH3:42][S:43](Cl)(=[O:45])=[O:44].O>O1CCCC1>[CH3:42][... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([N:9]2[C:13](=[O:14])[C:12]3=[CH:15][CH:16]=[CH:17][CH:18]=[C:11]3[C:10]2=[O:19])[CH:5]=[CH:6][C:7]=1[Cl:8].Br[CH:21]([CH3:30])[C:22]([O:24][CH2:25][CH2:26][CH:27]([CH3:29])[CH3:28])=[O:23].C(=O)([O-])O.[Na+]>C(OCC)(=O)C>[Cl:8][C:7]1[CH:6]=[CH:5][C:4]([N:9]2[C:13](=[O:14])[C:12]3=[CH:15][CH:16... | 1 |
C(CCC)C1=CC(=NC(=N1)O)C(=O)OC.CC1=CC(=NC(=N1)O)C(=O)OC>P(=O)(Cl)(Cl)Cl>C(CCC)C1=CC(=NC(=N1)Cl)C(=O)OC | 3 |
C(C)S(=O)(=O)C1=CC=C(S1)C(=O)OC>O.C1CCCO1.[OH-].[Li+]>C(C)S(=O)(=O)C1=CC=C(S1)C(=O)O | 3 |
[NH2:1][C:2]1[CH:3]=[CH:4][C:5]([F:20])=[C:6]([C@:8]2([CH3:19])[CH2:13][C@@H:12]([C:14]([F:17])([F:16])[F:15])[O:11][C:10]([NH2:18])=[N:9]2)[CH:7]=1.[F:21][CH:22]([F:32])[C:23]1[N:24]=[CH:25][C:26]([C:29](O)=[O:30])=[N:27][CH:28]=1>>[NH2:18][C:10]1[O:11][C@H:12]([C:14]([F:16])([F:17])[F:15])[CH2:13][C@:8]([C:6]2[CH:7]=... | 1 |
[CH2:1]([S:8][C:9]1[CH:10]=[C:11]2[C:16](=[CH:17][CH:18]=1)[N:15]([C@@H:19]1[CH2:24][CH2:23][CH2:22][CH2:21][C@H:20]1[OH:25])[C:14](=[O:26])[CH:13]=[CH:12]2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:27][Si]([N-][Si](C)(C)C)(C)C.[K+].O1CCCC1.IC.[Cl-].[NH4+]>CCOC(C)=O>[CH2:1]([S:8][C:9]1[CH:10]=[C:11]2[C:16](=[CH:17]... | 2 |
CC1=C(N)C(=CC=C1)C.C(C#C)Cl>[OH-].[Na+]>CC1=C(C(=CC=C1)C)NCC#C | 3 |
[OH:1][CH2:2][CH2:3][N:4]1[C:8](=[O:9])[C:7]2=[CH:10][CH:11]=[CH:12][CH:13]=[C:6]2[C:5]1=[O:14].C(N(CC)CC)C.S(=O)(=O)=O.N1C=CC=CC=1.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>CS(C)=O.C(Cl)Cl>[O:14]=[C:5]1[C:6]2[C:7](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C:8](=[O:9])[N:4]1[CH2:3][CH:2]=[O:1] | 1 |
N1=CN=CC(=C1)C(=O)C1=NC=C(C=C1)OC1=CC=C(C=C1)C(F)(F)F>>CC(C(O)(C1=NC=C(C=C1)OC1=CC=C(C=C1)C(F)(F)F)C=1C=NC=NC1)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[S:12](=[O:14])(=[O:13])[NH:11][C:10]([CH3:16])([CH3:15])[C:9]=2[CH3:17])=[CH:4][CH:3]=1.BrN1C(=O)CCC1=O.N(C(C)(C)C#N)=NC(C)(C)C#N.C(N)C>C(Cl)(Cl)(Cl)Cl.C(O)C.C(Cl)(Cl)Cl>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:8][S:12]([NH:11][C:10]([CH3:16])([CH3:15])[C:9]#[CH:17])(=[O:14])=[O:13])=[C... | 1 |
ClC1=C(C(=O)NC2=CC(=NN2C2=CC=CC=C2)C(=O)O)C=C(C=C1)C1=NC=CC=C1F.C[Si](CCOCN1N=NC(=C1)CCN)(C)C.C[Si](CCOCN1N=CC(=N1)CCN)(C)C.C[Si](CCOCN1N=NC=C1CCN)(C)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>N1N=NC(=C1)CCNC(=O)C1=CC(=NN1C1=CC=CC=C1)NC(C1=C(C=CC(=C1)C1=NC=CC=C1F)Cl)=O | 3 |
NC=1C(=NON1)C#N>CC#N.O.NN>NC=1C(=NON1)C(=N)NN | 3 |
C(C)(C)(C)NS(=O)(=O)C1=C(C=CC=C1)B(O)O.C(#N)C=1C=C(C=CC1)N(C(=O)OC(C)(C)C)N(CCC)C(=O)NC1=CC=C(C=C1)I>>C(C)(C)(C)OC(=O)N(N(C(=O)NC1=CC=C(C=C1)C=1C(=CC=CC1)S(=O)(=O)NC(C)(C)C)CCC)C1=CC(=CC=C1)C#N | 5 |
C([N:4]1[C:12]2[C:7](=[CH:8][C:9]([O:15][CH3:16])=[C:10]([O:13][CH3:14])[CH:11]=2)[C:6](=[C:17](OCC)[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[C:5]1=[O:27])(=O)C.[CH3:28][N:29]([CH3:44])[CH2:30][CH2:31][N:32]([S:40]([CH3:43])(=[O:42])=[O:41])[C:33]1[CH:38]=[CH:37][C:36]([NH2:39])=[CH:35][CH:34]=1>>[CH3:28][N:29]([... | 1 |
C(O[CH2:5][CH2:6][CH2:7][CH2:8][C:9]([CH3:14])([CH3:13])[C:10]([OH:12])=[O:11])(=O)C.O.[BrH:16]>>[Br:16][CH2:5][CH2:6][CH2:7][CH2:8][C:9]([CH3:14])([CH3:13])[C:10]([OH:12])=[O:11] | 1 |
ClC1=CC=C(N)C=C1.O=C1N(CCC1)C(=O)OC(C)(C)C>>C(C)(C)(C)OC(=O)N1CC(CC1)NC1=CC=C(C=C1)Cl | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C1=CC(NC=2N1N=CC2C(=O)OCCC(F)(F)F)=O>CC#N.Cl.O1CCOCC1>Cl.O=C1NC=2N(C(=C1)C1CCNCC1)N=CC2C(=O)OCCC(F)(F)F | 3 |
FC1=C(C=C(C=C1)OC)C1=C(C=C(C=C1)C(=O)OC)I.CC1(CCCC=C1B1OC(C(O1)(C)C)(C)C)C>>CC1(CCCC=C1C1=C(C=CC(=C1)C(=O)OC)C1=C(C=CC(=C1)OC)F)C | 5 |
ClC1=C(C=CC(=C1)Cl)C(CN1N=CN=C1)(C(C)(C)C(=O)OCC)O>CCO[H].N>C(N)(=O)C(C(CN1N=CN=C1)(O)C1=C(C=C(C=C1)Cl)Cl)(C)C | 3 |
[Si:1]([O:8][CH:9]([CH2:21][CH2:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)/[CH:10]=[CH:11]/[C:12]1[CH:17]=[CH:16][C:15]([OH:18])=[C:14]([O:19][CH3:20])[CH:13]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[H][H]>C(O)C.[Pd]>[Si:1]([O:8][CH:9]([CH2:21][CH2:22][C:23]1[CH:24]=[CH:25][CH:26]=[CH:27][CH:28]=1)[C... | 2 |
ClC1C=C(C)C=CC=1C1N(C[C@@H]2CCCNC2)C2N=C(NCC3C=CC(F)=C(F)C=3)N=CC=2C=1.[Cl:35][C:36]1[CH:41]=[C:40]([F:42])[CH:39]=[C:38]([Cl:43])[C:37]=1[C:44]1[N:62]([CH2:63][C@@H:64]2[CH2:69][CH2:68][CH2:67][N:66](C(OC(C)(C)C)=O)[CH2:65]2)[C:47]2[N:48]=[C:49]([NH:52][CH2:53][C:54]3[CH:59]=[CH:58][C:57]([F:60])=[C:56]([F:61])[CH:55]... | 2 |
C(C=C)O[C@H]1C[C@@H](O[C@@H]1CO[Si](C)(C)C(C)(C)C)N1C(=O)NC(=O)C(=C1)I>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C=C)O[C@H]1C[C@@H](O[C@@H]1CO)N1C(=O)NC(=O)C(=C1)I | 3 |
C(CC)(=O)OC(CC)=O.CC1=C(C(=NC=C1)N)C.C(C)C(COC(CCCCCCCC(C(CC(CCCCCC)O)O)O)=O)CCCC>C(CC)(=O)O.C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C(C)C(COC(CCCCCCCC(C(CC(CCCCCC)OCCC)OCCC)OCCC)=O)CCCC | 3 |
CN1CCNCC1.ClC=1C(=C2C(=NC1)NC(=C2)C2=CC=C(C(=O)O)C=C2)C2=CN=C(S2)C2(CCC2)O>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C.CN1CCOCC1>ClC=1C(=C2C(=NC1)NC(=C2)C2=CC=C(C=C2)C(=O)N2CCN(CC2)C)C2=CN=C(S2)C2(CCC2)O | 3 |
C(=O)([O-])[O-].[Cs+].[Cs+].I[C:8]1[CH:9]=[C:10]([CH:21]=[CH:22][CH:23]=1)[C:11]([O:13][CH2:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=[O:12].[CH:24]([NH2:27])([CH3:26])[CH3:25].C(C1CCCCC1=O)(=O)C(C)C>CN(C)C=O.C(OCC)(=O)C.[Cu](I)I>[CH:24]([NH:27][C:8]1[CH:9]=[C:10]([CH:21]=[CH:22][CH:23]=1)[C:11]([O:13][CH2:14]... | 1 |
CI.C(C)(C)(C)OC(=O)N1CC(NC(C1)=O)=O>>C(C)(C)(C)OC(=O)N1CC(N(C(C1)=O)C)=O | 5 |
BrC1=C(C=C(C=C1)C(F)(F)F)S(=O)(=O)/N=C/N(C)C>O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.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)(=O)[O-].[K+]>CN(\C=N\S(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)B1OC(C(O1)(C)C)(C)C)C | 3 |
C(OCC[Si](C)(C)C)Cl.C(C1=CC=CC=C1)N1CCC(CC1)N1C(C2=C(CC1)C(=NN2)C(F)(F)F)=O>O.ClCCl.CCN(CC)CC>C(C1=CC=CC=C1)N1CCC(CC1)N1C(C2=C(CC1)C(=NN2COCC[Si](C)(C)C)C(F)(F)F)=O | 3 |
C(C1=CC=CC=C1)N1N=C(C=2CC3C(C12)C3)C(=O)N>>C(C1=CC=CC=C1)N1N=C(C=2CC3C(C12)C3)C#N | 5 |
C(C1=CC=CC=C1)OC1=C(C(=O)NC2=C(C(=O)OC(C)(C)C)C=CC(=C2)C2=CC=CC=C2)C=C(C=C1)N(C)C>CO[H].[HH].C(C)(=O)OCC.[Pd]>CN(C=1C=CC(=C(C(=O)NC2=C(C(=O)OC(C)(C)C)C=CC(=C2)C2=CC=CC=C2)C1)O)C | 3 |
Br.[OH:2][C:3]1[CH:4]=[CH:5][C:6]2[CH2:7][C@H:8]3[NH:19][CH2:18][CH2:17][C@@:14]4([C:15]=2[CH:16]=1)[C@H:9]3[CH2:10][CH2:11][CH2:12][CH2:13]4.[OH-].[Na+].[CH:22]1[CH:27]=[CH:26][C:25]([CH2:28][O:29][C:30](Cl)=[O:31])=[CH:24][CH:23]=1>O1CCOCC1.O>[OH:2][C:3]1[CH:4]=[CH:5][C:6]2[CH2:7][C@H:8]3[N:19]([C:30]([O:29][CH2:28][... | 2 |
[NH2:1][C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][NH:11][C:12]2[CH:20]=[CH:19][C:15]([C:16]([OH:18])=O)=[C:14]([C:21]3[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][C:22]=3[Cl:28])[CH:13]=2)[CH:5]=[CH:4][C:3]=1[N+:29]([O-:31])=[O:30].CN(C(ON1N=[N:47][C:42]2[CH:43]=[CH:44][CH:45]=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[CH3:56][CH2:5... | 1 |
C(C)C1=CC=C(C=C1)S(=O)(=O)Cl.CC1=NN(C(=C1)N)C1=C2C=CC=NC2=CC=C1>>C(C)C1=CC=C(C=C1)S(=O)(=O)NC1=CC(=NN1C1=C2C=CC=NC2=CC=C1)C | 5 |
CN.COC(=O)C=1C=CC(=NC1)C(=O)O>>CNC(=O)C1=NC=C(C(=O)OC)C=C1 | 5 |
Br[CH:2]1[CH2:4][CH2:3]1.[N:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]#[N:12].[BH4-].[Na+]>C1COCC1.CO>[CH:2]1([CH:11]([C:6]2[CH:7]=[CH:8][CH:9]=[CH:10][N:5]=2)[NH2:12])[CH2:4][CH2:3]1 | 2 |
CC(=C)C1=CC=CC=C1.COC=1C(C=CC(C1)=O)=O>C(C)(C)O>COC1=CC(C=2C=C(C3=CC=CC=C3C2C1=O)C)=O | 3 |
[C:1]1([CH:7](Br)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[OH:15][CH:16]1[CH2:21][CH2:20][N:19]([CH2:22][CH2:23][CH2:24][O:25][C:26]2[CH:31]=[CH:30][C:29]([N+:32]([O-:34])=[O:33])=[CH:28][CH:27]=2)[CH2:18][CH2:17]1.OC1CCN(CCCOC2C=CC=CC=2[N+]([O-])=O)CC1>>[C:1]1([CH:7]([C:8]2[CH:13... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2([CH2:13][NH2:14])[O:12][CH2:11][CH2:10][O:9]2)=[CH:4][CH:3]=1.[Cl:15][C:16]1[CH:17]=[C:18]2[C:22](=[CH:23][CH:24]=1)[NH:21][C:20]([C:25](O)=[O:26])=[CH:19]2.CCN(C(C)C)C(C)C.C1C=CC2N(O)N=NC=2C=1.O.CCN=C=NCCCN(C)C>CN(C=O)C>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2([CH2:13][NH:14][C:25]([C:... | 2 |
ClC1=C(C(=O)O)C=C(C=C1[N+](=O)[O-])Cl>O.Cl.[Sn]>NC=1C(=C(C(=O)O)C=C(C1)Cl)Cl | 3 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[C:7]([N:10]1[CH2:14][CH2:13][C@H:12]([CH2:15][NH2:16])[CH2:11]1)(=O)[CH3:8].C(O)C>C1COCC1>[CH2:7]([N:10]1[CH2:14][CH2:13][C@H:12]([CH2:15][NH2:16])[CH2:11]1)[CH3:8] | 1 |
Cl[C:2]1[N:3]=[CH:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[C:7]([O:12][CH3:13])[CH:6]=2.B([C:17]1[CH:25]=[CH:24][C:20]([C:21]([OH:23])=[O:22])=[CH:19][CH:18]=1)(O)O>O>[CH3:13][O:12][C:7]1[CH:6]=[C:5]2[C:10]([CH:11]=[C:2]([C:17]3[CH:25]=[CH:24][C:20]([C:21]([OH:23])=[O:22])=[CH:19][CH:18]=3)[N:3]=[CH:4]2)=[CH:9][CH:8]=1 | 1 |
CN(C)C=O.[Cl:6][C:7]1[C:8](Cl)=[N:9][CH:10]=[C:11]([CH:15]=1)[C:12]([OH:14])=[O:13].[CH:17]1([OH:23])[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]1.[H-].[Na+]>C(O)(=O)C.O>[Cl:6][C:7]1[C:8]([O:23][CH:17]2[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]2)=[N:9][CH:10]=[C:11]([CH:15]=1)[C:12]([OH:14])=[O:13] | 2 |
COC=1C=C(C=NC1)B(O)O.[Si](C)(C)(C(C)(C)C)OCC1=CC=C(C=C1)N1C(=NC=2C1=NC(=CC2)Cl)C=2C(=NC=CC2)N>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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=CC=C(C=C1)N1C(=NC=2C1=NC(=CC2)C=2C=NC=C(C2)OC)C=2C(=NC=CC2)N | 3 |
ClC(=O)OCC1=CC=CC=C1.CC1NCCCC1O>ClCCl.CCN(CC)CC>C(C1=CC=CC=C1)OC(=O)N1C(C(CCC1)O)C | 3 |
[CH2:1]([O:3][C:4](=[O:30])[CH2:5][N:6]1[C:14]2[CH2:13][CH2:12][CH2:11][C@@H:10]([NH:15][S:16]([C:19]3[CH:24]=[C:23]([C:25]([F:28])([F:27])[F:26])[CH:22]=[C:21](Br)[CH:20]=3)(=[O:18])=[O:17])[C:9]=2[CH:8]=[N:7]1)[CH3:2].[Na+].[CH3:32][S:33]([O-:35])=[O:34].[Na+].N1CCC[C@H]1C([O-])=O>CS(C)=O.O.[Cu]I>[CH2:1]([O:3][C:4](=... | 1 |
[CH2:1]1[CH2:3][CH:2]1[CH:4]1[C:9](=[O:10])[N:8](CC2C=CC(OC)=CC=2)[C:7]2[CH:20]=[C:21]([N+:24]([O-:26])=[O:25])[CH:22]=[CH:23][C:6]=2[O:5]1>C(#N)C.O>[CH2:3]1[CH2:1][CH:2]1[CH:4]1[C:9](=[O:10])[NH:8][C:7]2[CH:20]=[C:21]([N+:24]([O-:26])=[O:25])[CH:22]=[CH:23][C:6]=2[O:5]1 | 1 |
F[C@H]1C[C@H](N2N=C(N=C21)S(=O)(=O)C2(CC2)C=O)C2=CC=CC=C2>>FC(C1(CC1)S(=O)(=O)C=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2)F | 5 |
[NH2:1][C:2]1[CH:14]=[CH:13][C:5]([CH:6]=[CH:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])=[CH:4][CH:3]=1.Br[CH:16]=[CH:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH3:31].C(=O)([O-])[O-].[K+].[K+]>CN(C)P(N(C)C)(N(C)C)=O.O>[CH2:31]([NH:1][C:2]1[CH:3]=[CH:4][C:5](... | 1 |
BrC1=NC(=CC(=C1)C(F)(F)F)C.CN(C(=O)[C@H]1NC(N(C1)C(=O)OC(C)(C)C)=O)C1=CC=C2C(=NN(C2=C1)C1OCCCC1)C>C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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].C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1... | 3 |
C(C1=CC=CC=C1)OC1=CC(=C(OCCC=2N=C(OC2C)C2=CC=CC=C2)C=C1)C=C>CCO[H].[HH].[Pd]>C(C)C=1C=C(C=CC1OCCC=1N=C(OC1C)C1=CC=CC=C1)O | 3 |
[CH2:1]([O:8][C:9]([N:11]1[CH2:15][C@H:14]([CH:16]2[CH2:21][CH2:20][CH2:19][CH2:18][CH2:17]2)[CH2:13][C@H:12]1[CH2:22][OH:23])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)(O)[O-:25].[Na+].O1CCOCC1.O=O>[Pt].O>[CH2:1]([O:8][C:9]([N:11]1[CH2:15][C@H:14]([CH:16]2[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]2)[CH2:13][C... | 1 |
[C:1]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[C:19]3[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=3)[N:13]([CH2:20][C:21]3[CH:22]=[C:23]([C:28]4[CH:33]=[CH:32][C:31]([OH:34])=[CH:30][CH:29]=4)[CH:24]=[CH:25][C:26]=3[CH3:27])[C:12]=2[C:35]([O:37]CC)=[O:36])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].[OH-].[Na+].Cl>C1COCC1.CO>[CH3:4][C:... | 2 |
C(#C)[C@]1([C@H](OC([C@@H]1O)O)COC(C(=O)OCC)(CC1=CC=C(C=C1)[N+](=O)[O-])C=1N=CSC1)O>>C(C)(=O)OC1O[C@@H]([C@@]([C@H]1OC(C)=O)(C#C)OC(C)=O)COC(C(=O)OCC)(CC1=CC=C(C=C1)[N+](=O)[O-])C=1N=CSC1 | 5 |
C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)O)C)C(NC1=CC=C2C(NNC2=C1)=O)=O.C(C)(C)(C)OC(=O)N1C(CC(CC1)N)C>C1CCCO1.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)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)NC1CC(N(C... | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:25]=[CH:24][C:12]([O:13][CH:14]([CH3:23])[CH2:15][NH:16][S:17]([CH:20]([CH3:22])[CH3:21])(=[O:19])=[O:18])=[CH:11][CH:10]=2)=[CH:5][CH:4]=1)#[N:2].C(=O)([O-])[O-].[Na+].[Na+].BrC1C=CC(O[C@H](C)CNS(C(C)C)(=O)=O)=CC=1.CC(O)C(O)C>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=... | 1 |
C(C1=CC=CC=C1)OC[C@H](C/C=C/[C@@H]([C@H](CC)O[Si](CC)(CC)CC)C)C>[Li].C1CCCO1>C[C@H](CO)C\C=C\[C@@H]([C@H](CC)O[Si](CC)(CC)CC)C | 3 |
[C@@H]12OC[C@@H](N(C1)C1=CC(=NC(=N1)\C=C\OCC)C=1C=C(C(=NC1)N)OC(F)F)C2>>NC1=C(C=C(C=N1)C1=NC(=NC(=C1)N1[C@@H]2CO[C@H](C1)C2)CC=O)OC(F)F | 5 |
CCC(=O)C(CC(C)N(C)C)(C=1C=CC=CC1)C=2C=CC=CC2.Cl>O>CCC(=O)C(CC(C)N(C)C)(C=1C=CC=CC1)C=2C=CC=CC2 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[N:9]1[CH:14]=[N:13][C:12]([NH:15][CH3:16])=[N:11][C:10]1=[O:17].Cl.C(NC(N)=O)(=N)N>CO>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[N:9]1[CH:14]=[N:13][CH:12]([NH:15][CH3:16])[NH:11][C:10]1=[O:17] | 1 |
[CH3:1][O:2][C:3]1[CH:13]=[CH:12][C:6]([C:7]([CH2:9][C:10]#[N:11])=O)=[CH:5][CH:4]=1.[H-].[Na+].CI.[N+]([O-])(O)=O.[NH2:22][C:23]([NH2:25])=[NH:24].[CH3:26][S:27]([CH3:29])=O>CN(C=O)C.C(N(CC)CC)C.C(=S)=S>[NH2:24][C:23]1[N:25]=[C:7]([C:6]2[CH:12]=[CH:13][C:3]([O:2][CH3:1])=[CH:4][CH:5]=2)[C:9]([C:10]#[N:11])=[C:26]([S:2... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:15]=[CH:16][CH:17]=1)[O:6][C:7]1[CH:8]=[C:9]([CH:12]=[CH:13][CH:14]=1)[CH2:10]O.S(Cl)([Cl:20])=O>ClCCl.CN(C)C=O>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:15]=[CH:16][CH:17]=1)[O:6][C:7]1[CH:8]=[C:9]([CH:12]=[CH:13][CH:14]=1)[CH2:10][Cl:20] | 1 |
C(C(=O)OCC)(=O)OCC.C(C)(C)(C)[Si](OCCCC(C)=O)(C)C>CC[O-].[Na+]>C(C)OC(C(CC(CCCO[Si](C)(C)C(C)(C)C)=O)=O)=O | 3 |
C(C)(C)(C)OC(=O)NC1(CC1)C(CC(=O)OCC)=O.BrCC(=O)C1=C2N=C(C(=NC2=CC=C1)C)NCC(F)(F)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)NC1(CC1)C(=O)C(C(=O)OCC)CC(=O)C1=C2N=C(C(=NC2=CC=C1)C)NCC(F)(F)F | 3 |
[CH3:1][O:2][CH2:3][CH2:4][NH:5][CH2:6][CH2:7][O:8][CH3:9].C(N(CC)C(C)C)(C)C.[F:19][C:20]([F:48])([F:47])[C:21]1[CH:22]=[C:23]([CH:44]=[CH:45][CH:46]=1)[CH2:24][NH:25][C:26](=[O:43])[C:27]1[CH:32]=[CH:31][N:30]=[C:29]([C:33]2[CH:38]=[C:37](F)[CH:36]=[CH:35][C:34]=2[N+:40]([O-:42])=[O:41])[CH:28]=1>CN(C)C=O.O>[F:47][C:2... | 1 |
C=1C2=C(C=C(C1F)N3CCNCC3)N(C=C(C2=O)C(=O)O)C4CC4.BrCCCOC=1C(=C(C=O)C=CC1)B1OC(C(O1)(C)C)(C)C>N(C)(C)C=O.CCN(CC)CC>C1(CC1)N1C=C(C(C2=CC(=C(C=C12)N1CCN(CC1)CCCOC1=C(C(=CC=C1)C=O)B1OC(C(O1)(C)C)(C)C)F)=O)C(=O)O | 3 |
N[C@@H]1[C@H](CCCC1)N.ClC=1C=C2C(NC(C2=CC1)=O)(C)C.BrC=1C=C(C=NC1)C1CCN(CC1)C(CC)=O>[Cu]I.O1CCOCC1.C(O)([O-])=O.[Na+].C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C=C2C(N(C(C2=CC1)=O)C=1C=NC=C(C1)C1CCN(CC1)C(CC)=O)(C)C | 3 |
[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([CH:10]=[CH:11][C:12]=1[O:13][CH2:14][CH3:15])[C:7]([OH:9])=O)[CH3:2].CC[N:18]=[C:19]=[N:20]CCCN(C)C.[CH:27]1[CH:28]=[CH:29][C:30]2N(O)N=[N:33][C:31]=2[CH:32]=1.[O:37]1CCO[CH2:39][CH2:38]1>>[CH2:1]([O:3][C:4]1[CH:5]=[C:6]([C:7]2[O:9][N:18]=[C:19]([C:27]3[CH:32]=[C:31]4[C:30]([CH2:39][C:3... | 1 |
[NH2:1][C:2]1[N:6]([CH2:7][C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)[N:5]=[N:4][C:3]=1[C:16]([O:18]CC)=[O:17].[CH3:21][S:22](Cl)(=[O:24])=[O:23]>N1C=CC=CC=1>[CH3:15][O:14][C:11]1[CH:12]=[CH:13][C:8]([CH2:7][N:6]2[C:2]([NH:1][S:22]([CH3:21])(=[O:24])=[O:23])=[C:3]([C:16]([OH:18])=[O:17])[N:4]=[N:5]2)=[... | 1 |
[C:1]([OH:9])(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.ON1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC.[Cl:32][C:33]1[CH:38]=[CH:37][C:36]([CH:39]2[C:44]3[CH:45]=[CH:46][S:47][C:43]=3[CH2:42][CH2:41][NH:40]2)=[CH:35][CH:34]=1>ClCCl.CN(C)C=O.O>[Cl:32][C:33]1[CH:34]=[CH:35][C:36]([CH:39]2[C:44]3[CH:45]=[CH:46][S:47][C:43]=3[CH2... | 1 |
ClC1=CC(=CC=2N=C(OC21)C=2C(=C(C=CC2)C2=C(C(=CC=C2)N2CCC(CC2)NC)Cl)C)C=O>ClCCl.CCN(CC)CC.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].N1[C@@H](C(=O)O)CCC1>ClC1=CC(=CC=2N=C(OC21)C=2C(=C(C=CC2)C2=C(C(=CC=C2)N2CCC(CC2)NC)Cl)C)CN2C[C@@H](CC2)C(=O)O | 3 |
[N+](=O)([O-])C1=CC(=C(C=C1)N)N.COC(C(Cl)(Cl)Cl)=N>O.C(C)(=O)OCC.C(C)(=O)O>[N+](=O)([O-])C=1C=CC2=C(NC(=N2)C(Cl)(Cl)Cl)C1 | 3 |
[CH3:1][O:2][C:3]([C:5]1[NH:6][CH:7]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[C:14]([O:19][CH3:20])[C:13]=2[F:21])[CH2:8][C:9](=[O:11])[CH:10]=1)=[O:4].S(Cl)([Cl:25])(=O)=O>C(Cl)Cl>[CH3:1][O:2][C:3]([C:5]1[NH:6][CH:7]([C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[C:14]([O:19][CH3:20])[C:13]=2[F:21])[CH2:8][C:9](=[O:11])[C:10]=1... | 1 |
ClC=1C=C(C=C(C1)Cl)C=1OC2=C(N1)C=CC(=C2)C(=O)Cl.CN(CCC(C)O)C>ClCCl.CCN(CC)CC>Cl.ClC=1C=C(C=C(C1)Cl)C=1OC2=C(N1)C=CC(=C2)C(=O)OC(C)CCN(C)C | 3 |
[OH:1][C:2]([C:5]1[N:6]=[C:7]([C@H:11]2[CH2:16][N:15](C(OCC3C=CC=CC=3)=O)[C@@H:14]([CH3:27])[CH2:13][CH2:12]2)[O:8][C:9]=1[CH3:10])([CH3:4])[CH3:3]>CCOC(C)=O.[Pd]>[CH3:10][C:9]1[O:8][C:7]([C@@H:11]2[CH2:12][CH2:13][C@@H:14]([CH3:27])[NH:15][CH2:16]2)=[N:6][C:5]=1[C:2]([OH:1])([CH3:4])[CH3:3] | 2 |
[OH:1][CH2:2][C:3]1[CH:17]=[CH:16][C:6]2[NH:7][C:8]3[CH:15]=[CH:14][CH:13]=[CH:12][C:9]=3[CH2:10][CH2:11][C:5]=2[CH:4]=1.N1C=CN=C1.[Si:23](Cl)([C:26]([CH3:29])([CH3:28])[CH3:27])([CH3:25])[CH3:24]>CN(C=O)C>[Si:23]([O:1][CH2:2][C:3]1[CH:17]=[CH:16][C:6]2[NH:7][C:8]3[CH:15]=[CH:14][CH:13]=[CH:12][C:9]=3[CH2:10][CH2:11][C... | 1 |
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