smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC1=CC=C(C=C1)C=1C(=NC=C(C1)C(=O)N1C(OC[C@H]1CC(C)C)(C)C)OCCNC(CC)=O>CO[H].C12(C(=O)CC(CC1)C2(C)C)CS(=O)(=O)O>ClC1=CC=C(C=C1)C=1C(=NC=C(C(=O)N[C@H](CC(C)C)CO)C1)OCCNC(CC)=O | 3 |
[C:1]1([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[C:2]([CH:7]=O)=[CH:3][CH:4]=[CH:5][CH:6]=1.[C@@H:15]1([NH2:25])[C:24]2[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=2)[CH2:18][CH2:17][CH2:16]1>>[C:1]1([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH2:7][NH:25][C@@H:15]1[C:24]2[C:19](=[CH:... | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[CH:18]=[CH:17][O:16][C:15]=2[CH2:19][OH:20])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C1N2CCN(CC2)C1.[S:29](Cl)([C:32]1[CH:38]=[CH:37][C:35]([CH3:36])=[CH:34][CH:33]=1)(=[O:31])=[O:30]>C(Cl)Cl.CCOC(C)=O>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2... | 1 |
C(CCC(=O)C)(=O)O.C(C)(C)(C)C1=C(C(=CC(=C1)S)C(C)(C)C)O>Cl.C(C)(C)OC(C)C>C(C)(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)SC(CCC(=O)O)(C)SC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C | 3 |
C([C:5]1[CH:6]=[C:7]([CH:13]=[C:14](C(C)(C)C)[C:15]=1O)[CH:8]=[CH:9][C:10]([OH:12])=O)(C)(C)C.[CH2:21]([O:23][C:24]([CH2:26][S:27][CH2:28][CH2:29][NH:30][CH2:31][CH2:32][CH2:33][CH3:34])=[O:25])[CH3:22].Cl.C(N=C=NCCCN(C)C)C.ClCCl>O>[CH2:21]([O:23][C:24]([CH2:26][S:27][CH2:28][CH2:29][N:30]([CH2:31][CH2:32][CH2:33][CH3:... | 1 |
[NH2:1][C:2]1[N:3]=[CH:4][C:5]([C:8]2[C:9]([F:19])=[C:10]([OH:18])[C:11]([CH:14]3[CH2:17][CH2:16][CH2:15]3)=[CH:12][CH:13]=2)=[N:6][CH:7]=1.Br[CH2:21][C:22]1[CH:27]=[C:26]([F:28])[CH:25]=[CH:24][C:23]=1[Cl:29]>>[Cl:29][C:23]1[CH:24]=[CH:25][C:26]([F:28])=[CH:27][C:22]=1[CH2:21][O:18][C:10]1[C:9]([F:19])=[C:8]([C:5]2[N:... | 2 |
BrC(=CC1CN(CCN1S(=O)(=O)C1=CC=CC=C1)C(=O)OC(C)(C)C)Br>C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(#C)[C@H]1CN(CCN1S(=O)(=O)C1=CC=CC=C1)C(=O)OC(C)(C)C | 3 |
[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[C:8]([C:18]3[CH:23]=[CH:22][N:21]=[C:20]([NH:24][CH3:25])[N:19]=3)[CH:9]=[C:10]2[NH:13][CH2:14][CH2:15][CH2:16][NH2:17])=[CH:5][CH:4]=1.[Br:26][C:27]1[C:35]2[C:30](=[N:31][CH:32]=[N:33][C:34]=2Cl)[NH:29][N:28]=1.C(OCC)(=O)C>O1CCCC1.C(N(CC)CC)C>[Br:26][C:27]1[C:35]2[C:30](=... | 1 |
[CH3:1][NH:2][C@H:3]1[CH2:7][CH2:6][N:5]([C:8]2[C:13]([C:14]([O:16][CH:17]([CH3:19])[CH3:18])=[O:15])=[CH:12][CH:11]=[CH:10][N:9]=2)[CH2:4]1.[CH2:20]([C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[CH:25]=O)[CH3:21].[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].O>C1COCC1>[CH2:20]([C:22]1[CH:23]=[C:24]([CH2:25][N:2]([CH3:1])[C@H... | 2 |
NCCC(=O)O.ClC1=C(OC2=C(C=CC(=C2)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-])C=CC(=C1)Cl>CC#N.C([O-])([O-])=O.[K+].[K+]>[N+](=O)([O-])C1=C(C=C(C=C1)OC1=C(C=C(C=C1)Cl)Cl)NCCC(=O)O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.O1C=CC=2C=NC(=CC21)CN>O.ClCCl.CCN(CC)CC>C(C)(C)(C)OC(NCC1=CC2=C(C=N1)C=CO2)=O | 3 |
C(\C=C\C(=O)[O-])(=O)[O-].[NH4+].[NH4+]>>N[C@@H](CC(=O)O)C(=O)O | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[S:10][C:11]([C:15]([O:17]CC)=O)=[C:12]([CH3:14])[N:13]=1.O.[NH2:21][NH2:22]>C(O)C>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[S:10][C:11]([C:15]([NH:21][NH2:22])=[O:17])=[C:12]([CH3:14])[N:13]=1 | 1 |
C(Br)C1CO1.OC1=C(C=CC=C1)NC(C1=CC=CC=C1)=O>C(=O)([O-])[O-].[Cs+].[Cs+]>O1C(C1)COC1=C(C=CC=C1)NC(C1=CC=CC=C1)=O | 3 |
ICI.NC1=NC(=C2NC(N(C2=N1)C(CO)(C)C)=O)Cl>[Cu]I.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=O)OC(C)(C)C.N(=NC(=O)OC(C)C)C(=O)OC(C)C>ClC=1C=2N=C3OCC(N3C2N=C(N1)I)(C)C | 3 |
C(OC([NH:8][CH2:9][CH:10]1[O:23][C:13]2=[C:14]3[C:19](=[CH:20][CH:21]=[C:12]2[CH2:11]1)[NH:18][C:17](=[O:22])[CH:16]=[CH:15]3)=O)(C)(C)C.[ClH:24]>O1CCCC1>[NH2:8][CH2:9][CH:10]1[O:23][C:13]2=[C:14]3[C:19](=[C:20]([Cl:24])[CH:21]=[C:12]2[CH2:11]1)[NH:18][C:17](=[O:22])[CH:16]=[CH:15]3 | 1 |
BrC1=CC2=C(C=N1)N(C(=N2)CCl)C[C@H]2OCC2.ClC1=CC=C(CC2=NC=C(C(=N2)OC2CCNCC2)F)C=C1>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC2=C(C=N1)N(C(=N2)CN2CCC(CC2)OC2=NC(=NC=C2F)CC2=CC=C(C=C2)Cl)C[C@H]2OCC2 | 3 |
FC=1C=C2C(=CNC2=CC1)C=1CCNCC1.C1(=CC=CC=C1)OC(NCC1CCC(CC1)(C1=CC=CC=C1)N(C)C)=O>O1CCOCC1>CN(C1(CCC(CC1)CNC(=O)N1CCC(=CC1)C1=CNC2=CC=C(C=C12)F)C1=CC=CC=C1)C | 3 |
C(C1(COC2C(C3CC3)=CC(C(OC(C)(C)C)=O)=C(F)C=2)C2CC3CC(CC1C3)C2)#N.[CH:32]1([C:35]2[C:36]([O:46][CH:47]3[CH2:52][CH2:51][C:50]([F:54])([F:53])[CH2:49][CH2:48]3)=[CH:37][C:38]([F:45])=[C:39]([CH:44]=2)[C:40]([O:42]C)=[O:41])[CH2:34][CH2:33]1>>[CH:32]1([C:35]2[C:36]([O:46][CH:47]3[CH2:52][CH2:51][C:50]([F:54])([F:53])[CH2:... | 1 |
[CH3:1][C:2]1([CH3:22])[C:10]2[N:9]=[N:8][C:7]([C:11]3[C:19]4[C:14](=[N:15][C:16]([CH3:20])=[CH:17][CH:18]=4)[NH:13][N:12]=3)=[N:6][C:5]=2[NH:4][C:3]1=[O:21].C(=O)([O-])[O-].[Cs+].[Cs+].Br[CH2:30][C:31]1[CH:36]=[CH:35][C:34]([CH3:37])=[C:33]([F:38])[CH:32]=1.O>CN(C=O)C.C(O)=O>[F:38][C:33]1[CH:32]=[C:31]([CH:36]=[CH:35]... | 2 |
ClC1=CC=C(C=C1)CN1C(=NC2=C1C(CC2)=O)C(C)(C)C>>ClC1=CC=C(C=C1)CN1C(=NC2=C1C(CC2)O)C(C)(C)C | 5 |
[CH:1]1([Mg]Cl)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[Cl:9][CH2:10][CH2:11][CH2:12][C:13]([C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=[O:14].[Cl-].[Na+]>CCOCC>[C:1]1([C:13]([CH:15]2[CH2:20][CH2:19][CH2:18][CH2:17][CH2:16]2)([OH:14])[CH2:12][CH2:11][CH2:10][Cl:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[C:13]3[N:14]([CH2:26][C@H:27]4[CH2:32][CH2:31][C@H:30]([CH3:33])[CH2:29][CH2:28]4)[C:15]([C:17]([C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=4[F:25])=[O:18])=[N:16][C:12]=3[CH:11]=[C:10]([C:34]3[NH:38][C:37](=[O:39])[O:36][N:35]=3)[N:9]=2)[CH:5]=[N:6][CH:7]=1.[CH3:40][Mg]Br>O1CCCC1>[Cl:1]... | 1 |
[NH2:1][C:2]1[N:10]=[C:9]([O:11][CH2:12][CH2:13][O:14]C)[N:8]=[C:7]2[C:3]=1[N:4]=[CH:5][N:6]2[CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.[Br:23]Br.S([O-])([O-])(=O)=S.[Na+].[Na+]>C(Cl)Cl>[NH2:1][C:2]1[N:10]=[C:9]([O:11][CH2:12][CH2:13][OH:14])[N:8]=[C:7]2[C:3]=1[N:4]=[C:5]([Br:23])[N:6]2[CH2:16][C:17]1[CH:22... | 1 |
NC1=NN2C(N=CC(=C2)CC#N)=C1C(=O)OCC=C>>NC1=NN2C(N=CC(=C2)CC#N)=C1C(=O)O | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][O:11][CH2:10][CH:9]1[C:14]([OH:16])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].[N:17]1C=CC=CC=1>O1CCOCC1>[NH2:17][C:14]([CH:9]1[CH2:10][O:11][CH2:12][CH2:13][N:8]1[C:6]([O:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[O:7])=[O:16] | 2 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH2:5]O.S(Cl)([Cl:12])=O>ClCCl>[ClH:12].[Cl:12][CH2:5][C:4]1[CH:3]=[C:2]([CH:9]=[CH:8][CH:7]=1)[NH2:1] | 1 |
C1(CC1)NC(=O)C12C(CCCC=3C1=CC=1C=NN(C1C3)C3=CC=C(C=C3)F)CC(CC2)(C(F)(F)F)O[Si](CC)(CC)CC>ClCCl.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C1(CC1)NC(=O)C12C(CCCC=3C1=CC=1C=NN(C1C3)C3=CC=C(C=C3)F)CC(CC2)(C(F)(F)F)O | 3 |
C(=O)(O)C=1C=CC(=C(C(/C=C/C2=CC=C(C=C2)OCC2=NC3=CC=CC=C3C=C2)=O)C1)O>BrBr.C(C)(=O)O>BrC=1C=C(C=C2C(C=C(OC12)C1=CC=C(C=C1)OCC1=NC2=CC=CC=C2C=C1)=O)C(=O)O | 3 |
[OH:1][CH2:2][C:3]1[CH:4]=[C:5]([OH:9])[CH:6]=[CH:7][CH:8]=1.C(N(CC)CC)C.[Cl-].[Mg+2].[Cl-].[CH2:20]=[O:21]>CC#N>[OH:9][C:5]1[CH:4]=[C:3]([CH2:2][OH:1])[CH:8]=[CH:7][C:6]=1[CH:20]=[O:21] | 2 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH2:11][N+:12]([O-:14])=[O:13])(=[O:10])=[O:9])=[CH:4][CH:3]=1.C(N(CC)CC)C.[C:22](Cl)(=[O:29])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>O1CCCC1>[C:22]([NH:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH2:11][N+:12]([O-:14])=[O:13])(=[O:10])=[O:9])=[CH:4][CH:3]=1)(=[O:29])[C:23]1[CH:28]=... | 1 |
ICCC.O1CCOC12CCC(CC2)O>>C(CC)OC1CCC2(OCCO2)CC1 | 3 |
[O:1]1CC[N:3]=[C:2]1[C:6]1[CH:11]=[CH:10][C:9]([N:12]2[CH2:17]CNCC2)=[CH:8]C=1.N[C@H:19]([C:22]([C:24]([O:26][C:27]([CH3:30])([CH3:29])C)=[O:25])=[O:23])[CH2:20][OH:21].[C:31]1([C:37]2[O:41][C:40]([C:42]3[CH:47]=[CH:46][C:45]([N:48]4[CH2:53][CH2:52][NH:51][CH2:50][CH2:49]4)=[CH:44][CH:43]=3)=[N:39]N=2)C=CC=CC=1>>[C:24]... | 1 |
[CH2:1]([O:5][C:6]1[CH:10]=[C:9](/[CH:11]=[CH:12]/[C:13]([OH:15])=O)[N:8]([CH2:16][C:17]2[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][C:18]=2[Cl:24])[N:7]=1)[CH2:2][CH2:3][CH3:4].[CH2:25]([S:30]([NH2:33])(=[O:32])=[O:31])[CH2:26][CH2:27][CH2:28][CH3:29].N12CCCN=C1CCCCC2>O1CCCC1>[CH2:1]([O:5][C:6]1[CH:10]=[C:9](/[CH:11]=[CH:1... | 2 |
[O:1]1[C:5]2([CH2:10][CH2:9][CH2:8][CH2:7][CH:6]2[NH:11][C:12]([NH:14][C:15]2[C:19]([CH3:20])=[CH:18][S:17][CH:16]=2)=[NH:13])[O:4][CH2:3][CH2:2]1.[Cl:21]N1C(=O)CCC1=O>C(O)(=O)C>[Cl:21][C:16]1[S:17][CH:18]=[C:19]([CH3:20])[C:15]=1[NH:14][C:12]([NH:11][CH:6]1[CH2:7][CH2:8][CH2:9][CH2:10][C:5]21[O:1][CH2:2][CH2:3][O:4]2)... | 1 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:15][CH3:16])=[C:9]([N+:12]([O-:14])=[O:13])[CH:10]=2)[N:5]=[CH:4][C:3]=1[C:17]#[N:18].[Cl:19][C:20]1[CH:21]=[C:22]([CH:24]=[CH:25][C:26]=1[F:27])[NH2:23]>COC(O)C.C(OCC)(=O)C>[Cl:19][C:20]1[CH:21]=[C:22]([NH:23][C:2]2[C:11]3[C:6](=[CH:7][C:8]([O:15][CH3:16])=[C:9]([N+:12]([O-:14])=[O... | 1 |
[N+](=O)([O-])C.C1C[C@H]2CN3[C@H](CC=CC3=O)[C@@H]4[C@H]2N(C1)CCC4>>C1C[C@H]2CN3[C@H](CC(CC3=O)C[N+](=O)[O-])[C@@H]4[C@H]2N(C1)CCC4 | 5 |
[N+](=O)([O-])C=1C=C(C=CC1)S(=O)(=O)[NH-].[Na+].C1(=CC=CC=C1)C=1C=C(C(=NC1)OC1=C(C=C(C=C1C)C)C)C(=O)O>>[N+](=O)([O-])C=1C=C(C=CC1)S(=O)(=O)NC(=O)C=1C(=NC=C(C1)C1=CC=CC=C1)OC1=C(C=C(C=C1C)C)C | 5 |
CC1=C(N=C(O1)C1=CC=CC=C1)COC1=CC=C(CON)C=C1.O=C(CCCCCCC(=O)OCC)C1=CC=CC=C1>CCO[H].C(C)(=O)O.C(C)(=O)[O-].[Na+]>CC1=C(N=C(O1)C1=CC=CC=C1)COC1=CC=C(CO\N=C(/CCCCCCC(=O)OCC)\C2=CC=CC=C2)C=C1 | 3 |
S(C)(=O)(=O)OCCS(=O)(=O)C.FC(C(=O)O)(F)F.C1(=CCCCC1)C1=C(C=CC(=N1)C1CCNCC1)NC(=O)C=1NC(=CN1)C#N>ClCCl.C(C)(C)N(C(C)C)CC>C1(=CCCCC1)C1=C(C=CC(=N1)C1CCN(CC1)CCS(=O)(=O)C)NC(=O)C=1NC(=CN1)C#N | 3 |
C(C)(=O)OC(OCC)OCC.CC(CNC1=C(C=2N(C3=CC=CC=C13)N=NN2)N)C>>CC(CN1C=NC=2C=3N(C4=CC=CC=C4C21)N=NN3)C | 3 |
Cl[C:2]1[N:7]=[C:6]([O:8][C@@H:9]([C@H:11]2[CH2:15][NH:14][C:13](=[O:16])[CH2:12]2)[CH3:10])[C:5]2=[CH:17][N:18]([CH3:20])[N:19]=[C:4]2[CH:3]=1.[CH3:21][O:22][C:23]1[CH:24]=[C:25](B(O)O)[CH:26]=[CH:27][C:28]=1[O:29][CH3:30].C(=O)([O-])[O-].[Na+].[Na+]>CN(C=O)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C... | 2 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[C:9]([CH2:11]Br)[CH:10]=1)[N:7]([CH2:13][O:14][CH2:15][CH2:16][Si:17]([CH3:20])([CH3:19])[CH3:18])[N:6]=[CH:5]2.[OH:21][CH2:22][C:23]1([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)[CH2:28][CH2:27][N:26]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:25][CH2:24]1.[H-].[Na... | 1 |
C(C)(C)(C)OC(=O)N1C(C=2N(CC1)C(=NC2C=O)CC)CCC2=CC=C(C=C2)C(F)(F)F>C1(=CC=CC=C1)C.C1CCCO1.CC(C)C[AlH]CC(C)C>C(C)(C)(C)OC(=O)N1C(C=2N(CC1)C(=NC2CO)CC)CCC2=CC=C(C=C2)C(F)(F)F | 3 |
[CH3:1][CH:2]([C:4]1[CH:5]=[C:6]2[C:11](=[CH:12][CH:13]=1)[N:10]=[CH:9][NH:8][C:7]2=[O:14])[CH3:3].[CH3:15][O:16][C:17](=[O:21])/[CH:18]=[CH:19]\Cl.C(=O)([O-])[O-].[K+].[K+]>CC(C)=O>[CH3:15][O:16][C:17](=[O:21])/[CH:18]=[CH:19]/[N:8]1[C:7](=[O:14])[C:6]2[C:11](=[CH:12][CH:13]=[C:4]([CH:2]([CH3:1])[CH3:3])[CH:5]=2)[N:10... | 1 |
O=C1NC(CCC1NC=1C=C(C=CC1)NC(CN1CCN(CC1)C(=O)OC(C)(C)C)=O)=O>Cl.C(C)(=O)OCC.O1CCOCC1>Cl.O=C1NC(CCC1NC=1C=C(C=CC1)NC(CN1CCNCC1)=O)=O | 3 |
N1C=CC2=CC=CC=C12.COC(CC1=C(C=CC=C1)Br)=O>>N1C=C(C2=CC=CC=C12)C1=C(C=CC=C1)CC(=O)OC | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:16]([OH:18])=O)[C:5]2[CH:6]=[N:7][N:8]([CH:11]3[CH2:15][CH2:14][CH2:13][CH2:12]3)[C:9]=2[CH:10]=1.[NH2:19][CH2:20][C:21]1[C:22](=[O:29])[NH:23][C:24]([CH3:28])=[CH:25][C:26]=1[CH3:27]>>[Cl:1][C:2]1[CH:3]=[C:4]([C:16]([NH:19][CH2:20][C:21]2[C:22](=[O:29])[NH:23][C:24]([CH3:28])=[CH:25][C:26]=... | 1 |
C1(=CC=CC=C1)SC>C(Cl)(Cl)(Cl)[H].[Cl-].[Zn+2].[Cl-].C(C)(C)N1OC1C1=NC=CC=C1>C1(=CC=CC=C1)S(=O)C | 3 |
C(C)(C)C1=CC=2N(C=C1)C=C(N2)CO>ClCCl.ClS(Cl)=O>ClCC=1N=C2N(C=CC(=C2)C(C)C)C1 | 3 |
COC(C(CC1=CC=C(C=C1)N)NC(C(CC1=CC=CC=C1)CSC(C)=O)=O)=O.C(C)(C)(C)OC(=O)N(CC(=O)N1C(CCC1)C#N)CC(=O)O>c1ccncc1.P(=O)(Cl)(Cl)Cl>COC(C(CC1=CC=C(C=C1)NC(CN(CC(=O)N1C(CCC1)C#N)C(=O)OC(C)(C)C)=O)NC(C(CC1=CC=CC=C1)CSC(C)=O)=O)=O | 3 |
[CH2:1]([N:8]1[C:17](=[O:18])[C:16]2[C:11](=[CH:12][C:13]([Cl:19])=[CH:14][CH:15]=2)[N:10]=[C:9]1[CH:20]([N:26]([C:38](=[O:46])[C:39]1[CH:44]=[CH:43][C:42]([CH3:45])=[CH:41][CH:40]=1)[CH2:27][CH2:28][CH2:29][NH:30]C(=O)OC(C)(C)C)[C:21]([N:23]([CH3:25])[CH3:24])=[O:22])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.FC(F)(F)C(... | 1 |
O[C@H]1C[C@@]2(C3CC[C@@]4([C@H](CCC4C3=CC([C@@H]2C[C@H]1O)=O)[C@@]([C@@H](CCC(C)(C)O)O)(C)O)C)C>ClCCl.c1ccncc1.C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl>C(C)(=O)[C@H]1CCC2C3=CC([C@@H]4C[C@H]([C@H](C[C@@]4(C3CC[C@]12C)C)O)O)=O | 3 |
C(C)(C)(C)[Si](C)(C)Cl.OC1=C2C=CNC2=CC=C1>C(C)OCC.ClCCl.CCN(CC)CC.CCCCCC.CCCC(C)C.CCC(C)CC>[Si](C)(C)(C(C)(C)C)OC1=C2C=CNC2=CC=C1 | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][CH2:11][CH3:12])[C:5]([S:13][C:14]2[CH:19]=[CH:18][C:17](CC#N)=[CH:16][CH:15]=2)=[C:4]([CH3:23])[N:3]=1.[OH-:24].[K+].[CH3:26][CH2:27][OH:28]>>[NH2:1][C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][CH2:11][CH3:12])[C:5]([S:13][C:14]2[CH:19]=[CH:18][C:17]([CH2:26][C:27]([OH:24])=[O... | 1 |
C(C)(=O)OC1=CC=2CN(CCC2S1)C(C1=C(C=CC=C1)F)C(=O)C1CC1>>S(O)(O)(=O)=O.C(C)(=O)OC1=CC=2CN(CCC2S1)C(C1=C(C=CC=C1)F)C(=O)C1CC1 | 5 |
N1C(=CC=C1)C(=O)O.C1(=CC=CC=C1)COC1=CC=C(C=C1)N.C(C1=CC=CC=C1)OC1=CC=C(C=C1)NC(=O)C1=NC=CC=C1>>C(C1=CC=CC=C1)OC1=CC=C(C=C1)NC(=O)C=1NC=CC1 | 5 |
Br[CH:2]([C:4]1[CH:35]=[CH:34][C:7]([C:8]([NH:10][C:11]2[CH:16]=[CH:15][C:14]([CH3:17])=[C:13]([C:18]3[CH:27]=[C:26]4[C:21]([CH:22]=[C:23]([NH:28][C:29]([CH:31]5[CH2:33][CH2:32]5)=[O:30])[N:24]=[CH:25]4)=[CH:20][CH:19]=3)[CH:12]=2)=[O:9])=[CH:6][CH:5]=1)[CH3:3].[CH3:36][NH:37][CH3:38].C(N(CC)CC)C.CN(C)C=O>O1CCCC1.ClCCl... | 1 |
NC[C@H]1O[C@H]([C@H]2[C@@H]1OC(O2)(C)C)N2C1=NC=NC(=C1N=C2)N.O=C1CC(C1)CCC(=O)OCC1=CC=CC=C1>C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.CC(C)O>NC1=C2N=CN(C2=NC=N1)[C@@H]1O[C@@H]([C@@H]2[C@H]1OC(O2)(C)C)CNC2CC(C2)CCC(=O)OCC2=CC=CC=C2 | 3 |
C1=CC=CC=2C3=CC=CC=C3C(C12)=O>C1CCCO1.[H-].[Na+].CCOC(=O)CP(=O)(OCC)OCC>C(C)OC(C=C1C2=CC=CC=C2C=2C=CC=CC12)=O | 3 |
[CH2:1]([C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([CH2:9][CH3:10])[C:4]=1[C:11]1[N:16]=[C:15]([N:17]2[CH2:22][CH2:21][N:20](C(OC(C)(C)C)=O)[CH2:19][CH2:18]2)[C:14]([CH2:30][O:31][C:32]2[CH:37]=[C:36]([CH:38]([CH3:40])[CH3:39])[CH:35]=[CH:34][C:33]=2[CH3:41])=[C:13]([CH3:42])[N:12]=1)[CH3:2].FC(F)(F)C(O)=O>C1(C)C=CC=CC=1>[CH2:9](... | 1 |
[NH2:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:14][CH2:15][C:16]([O:18][CH2:19][CH3:20])=[O:17])=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:7]=1.[CH2:21]([O:23][C:24]1[CH:25]=[C:26]([C:33](=[O:39])[CH2:34][CH2:35][C:36](O)=[O:37])[CH:27]=[CH:28][C:29]=1[O:30][CH2:31][CH3:32])[CH3:22].C(OC1C=CC=CC=1OCC)C.C1C=CC2N(O)N=... | 2 |
O=C1N(C(C2=C(N1CC1=NC(=NO1)COCCC)C=C(S2)C2=CC=CC=C2)=O)C2CCN(CC2)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.C1(=CC=CC=C1)C1=CC=2N(C(N(C(C2S1)=O)C1CCNCC1)=O)CC1=NC(=NO1)COCCC | 3 |
C(C1=CC=CC=C1)OC(=O)Cl.NCCCCCCCCCCC(=O)O>>C(C1=CC=CC=C1)OC(=O)NCCCCCCCCCCC(=O)O | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH2:14][CH2:15][O:16][CH3:17])[NH:9][C:8](=[O:18])[C:7]([C:19]([OH:21])=O)=[CH:6]2.[CH3:22][O:23][C:24](=[O:33])[C:25]1[CH:30]=[CH:29][C:28]([CH3:31])=[C:27]([NH2:32])[CH:26]=1>>[CH3:22][O:23][C:24](=[O:33])[C:25]1[CH:30]=[CH:29][C:28]([CH3:31])=[C:27]([NH:32... | 2 |
Cl.C(C)N(CCCl)CC.C(C)NC(NC1=CC(=C(C=N1)C=1C=C2C(C(=CN(C2=CC1)[C@H]1CNCCC1)C(=O)OCC)=O)C=1SC=C(N1)C(F)(F)F)=O>>C(C)N(CCN1C[C@@H](CCC1)N1C=C(C(C2=CC(=CC=C12)C=1C=NC(=CC1C=1SC=C(N1)C(F)(F)F)NC(=O)NCC)=O)C(=O)OCC)CC | 5 |
[Br-].C(C)(C)(C)OC(=O)NCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>C(=O)(C(F)(F)F)O.C(C)(C)[SiH](C(C)C)C(C)C>[Br-].[NH3+]CCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-] | 3 |
C(C1=CC=CC=C1)N1N=C(N=C1C1=CC=C(C=C1)F)N.C(C1=CC=CC=C1)OC=1OC(C(N1)(C)C)=O>>C(C1=CC=CC=C1)OC(NC(C)(C)C(NC1=NN(C(=N1)C1=CC=C(C=C1)F)CC1=CC=CC=C1)=O)=O | 5 |
[H-].[H-].[H-].[H-].[Li+].[Al+3].C[O:8][C:9](=O)[CH2:10][C:11]1([CH:16]([CH3:18])[CH3:17])[O:15][CH2:14][CH2:13][O:12]1>O1CCCC1>[CH:16]([C:11]1([CH2:10][CH2:9][OH:8])[O:15][CH2:14][CH2:13][O:12]1)([CH3:18])[CH3:17] | 1 |
CN.C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC1=C2CCCC(C2=CC=C1F)=O>O.CO[H].[Na+].[BH4-].C(C)(C)O>BrC1=C2CCCC(C2=CC=C1F)N(C(OC(C)(C)C)=O)C | 3 |
BrC1=CC=C(C=C1)[C@H]1[C@@H]([C@@H]1C1=CC=CC=C1)C(=O)OC.C(=O)O.C1OCC12CNC2>>COC(=O)[C@H]1[C@@H]([C@H]1C1=CC=CC=C1)C1=CC=C(C=C1)N1CC2(COC2)C1 | 3 |
BrC1=CC(=C(C#N)C=C1)C(F)(F)F.C(C=C)OCC1(NC(NC1=O)=O)C1=CC(=CC=C1)C(F)(F)F>>O=C1N(C(C(N1)(C1=CC(=CC=C1)C(F)(F)F)COCC=C)=O)C1=CC(=C(C#N)C=C1)C(F)(F)F | 5 |
Cl.Cl.[N:3]1([C:9]2[CH:10]=[CH:11][C:12]3[N:13]([C:15]([C:18]([F:21])([F:20])[F:19])=[N:16][N:17]=3)[N:14]=2)[CH2:8][CH2:7][NH:6][CH2:5][CH2:4]1.CCN(C(C)C)C(C)C.[F:31][C:32]1[CH:40]=[CH:39][CH:38]=[CH:37][C:33]=1[CH2:34][CH2:35]Br>CN(C=O)C>[F:31][C:32]1[CH:40]=[CH:39][CH:38]=[CH:37][C:33]=1[CH2:34][CH2:35][N:6]1[CH2:5]... | 1 |
BrC(CCC(=O)NN=C(C1=CC=CC=C1)C1=CC=CC=C1)C>C1CCCO1.[H-].[Na+]>C1(=CC=CC=C1)C(C1=CC=CC=C1)=NN1C(CCC1C)=O | 3 |
[CH3:1][C:2]1[N:7]=[CH:6][C:5]([CH:8]([NH2:10])[CH3:9])=[CH:4][N:3]=1.[CH3:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].[CH3:17][CH2:18][OH:19]>>[CH3:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].[CH3:17][CH2:18][OH:19].[NH:3]([CH2:4][CH3:5])[CH2:2][CH3:1].[CH3:1][C:2]1[N:7]=[CH:6][C:5]([C@@H:8]([NH2:10])[CH3:9])=[CH:4][N... | 1 |
[F:1][CH:2]([F:24])[C:3]1[N:8]2[N:9]=[CH:10][C:11]([C:12]#[CH:13])=[C:7]2[N:6]=[C:5]([C:14]2[CH:19]=[CH:18][C:17]([C:20]([F:23])([F:22])[F:21])=[CH:16][CH:15]=2)[CH:4]=1.[NH2:25][C:26]1[C:31]([CH3:32])=[CH:30][C:29](Br)=[CH:28][N:27]=1>>[F:24][CH:2]([F:1])[C:3]1[N:8]2[N:9]=[CH:10][C:11]([C:12]#[C:13][C:29]3[CH:30]=[C:3... | 1 |
ClN1C(=O)CCC1=O.[OH:9]/[N:10]=[CH:11]/[CH2:12][CH2:13][NH:14][C:15](=[O:28])[C:16]1[CH:21]=[C:20]([CH3:22])[CH:19]=[CH:18][C:17]=1[N:23]1[N:27]=[CH:26][CH:25]=[N:24]1.[C:29]([C:31]1[CH:36]=[CH:35][C:34]([F:37])=[CH:33][N:32]=1)#[CH:30].CCN(CC)CC>CN(C=O)C.C1COCC1.O>[F:37][C:34]1[CH:35]=[CH:36][C:31]([C:29]2[O:9][N:10]=[... | 2 |
ClC=1C=C(C=C(C1)Cl)CC#N.ClC1=NC(=NC(=C1C(C)C)OC)OC>N(C)(C)C=O.[H-].[Na+].[Cl-].[NH4+]>ClC=1C=C(C=C(C1)Cl)C(C#N)C1=NC(=NC(=C1C(C)C)OC)OC | 3 |
C1(CCC2=CC=CC=C12)CC(=O)O.C(C)OC([C@H]1NCSC1)=O>ClCCl.Cl.CN(CCCN=C=NCC)C>C(C)OC([C@H]1NCSC1C(CC1CCC2=CC=CC=C12)=O)=O | 3 |
O[C:2]1[CH:10]=[CH:9][C:5]([C:6](O)=O)=[CH:4][CH:3]=1.[OH:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]2[CH:23]=[CH:22][C:21]([C:24]([OH:26])=[O:25])=[CH:20][CH:19]=2)=[CH:14][CH:13]=1>>[CH2:10]([O:11][C:12]1[CH:13]=[CH:14][C:15]([C:18]2[CH:23]=[CH:22][C:21]([C:24]([OH:26])=[O:25])=[CH:20][CH:19]=2)=[CH:16][CH:17]=1)[CH2:2][C... | 1 |
C(#N)C=1C=NN2C1C(=CC(=C2)C=2C=NN(C2)C)C=2C=CC(=NC2)N2C[C@H](CCC2)C(=O)O>O.C(C)(C)N(C(C)C)CC.C(C)(C)N.CN(C(C)=O)C.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(#N)C=1C=NN2C1C(=CC(=C2)C=2C=NN(C2)C)C=2C=CC(=NC2)N2C[C@H](CCC2)C(=O)NC(C)C | 3 |
C(C)(=O)Cl.FC=1C=C2NC(C(NC2=C(C1)C)=S)(C)C>>FC=1C=C2NC(C(NC2=C(C1)C)=NNC(C)=O)(C)C | 5 |
C(CCCCC)N1C(C=CC1=O)=O.N1=CC(=CC=C1)C(C)=NN>CCO[H].O1CCOCC1.[OH-].[K+].[O-2].[O-2].[Mn+4]>N.C(CCCCC)N1C(C2C(C2C1=O)(C=1C=NC=CC1)C)=O | 3 |
C(CC)N(C(=O)/C/1=C/C2=C(\N=C(/C1)\NC(OC(C)(C)C)=O)C=C(C=C2)C2=CC=C(C=C2)O)CCC>ClCCl.C(=O)(C(F)(F)F)O>N/C=1/C\C(=C/C2=C(\N1)C=C(C=C2)C2=CC=C(C=C2)O)\C(=O)N(CCC)CCC | 3 |
C(C1=CC=CC=C1)(=O)OC[C@H]1O[C@]([C@@H]([C@@H]1OC(C1=CC=CC=C1)=O)O)(N1C(NC(C=C1)=O)=O)C#N>c1ccncc1.CS(=O)(=O)Cl>C(C1=CC=CC=C1)(=O)OC[C@H]1O[C@]([C@@H]([C@@H]1OC(C1=CC=CC=C1)=O)OS(=O)(=O)C)(N1C(NC(C=C1)=O)=O)C#N | 3 |
[C:1]1([C:7]2[CH:11]=[C:10]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[N:9]([CH2:18][C:19]3[CH:28]=[CH:27][C:22]([C:23](OC)=[O:24])=[CH:21][C:20]=3[O:29][CH:30]([CH3:32])[CH3:31])[N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].O.O.O.O.O.O.O.O.O.O.S([O-])([O-])(=O)=O.[Na+].[Na+]>O1CCCC1>... | 1 |
C(CCCCCCC\C=C/CCCCCCCC)(=O)O.OCC(CO)(CO)CO>C(C(=O)[O-])(=O)[O-].[Sn+4].C(C(=O)[O-])(=O)[O-]>C(CCCCCCC\C=C/CCCCCCCC)(=O)OCC(COC(CCCCCCC\C=C/CCCCCCCC)=O)(CO)CO | 3 |
[CH2:1]([C:3](=[CH:17][CH3:18])[CH:4]=[CH:5][CH2:6][NH:7][C:8]([C:10]1[CH:11]=[N:12][C:13]([NH2:16])=[CH:14][CH:15]=1)=[O:9])[CH3:2].[CH3:19][S:20](Cl)(=[O:22])=[O:21]>N1C=CC=CC=1>[CH2:17]([C:3](=[CH:1][CH3:2])[CH:4]=[CH:5][CH2:6][NH:7][C:8]([C:10]1[CH:11]=[N:12][C:13]([NH:16][S:20]([CH3:19])(=[O:22])=[O:21])=[CH:14][C... | 1 |
ClC1=C(C(=CC2=CC=CC=C12)C#N)C1=CC=NN1C>CC#N.IN1C(CCC1=O)=O>ClC1=C(C(=CC2=CC=CC=C12)C#N)C1=C(C=NN1C)I | 3 |
ClC1=NC=C(N=C1)Cl.Cl.ClC=1C(=NC=C(C1)C(F)(F)F)N[C@@H]1C(N(CCC1)C1CCNCC1)=O>>ClC=1C(=NC=C(C1)C(F)(F)F)N[C@@H]1C(N(CCC1)C1CCN(CC1)C1=NC=C(N=C1)Cl)=O | 5 |
[NH2:1][C:2]([C:4]1[CH:5]=[C:6]2[C:11](=[CH:12][CH:13]=1)[C:10](=[O:14])[N:9]([CH2:15][CH:16]([CH3:18])[CH3:17])[C:8]([CH2:19][NH:20][C:21](=[O:27])[O:22]C(C)(C)C)=[C:7]2[O:28][CH2:29][CH2:30][CH2:31][CH3:32])=[S:3].Cl.C(N(CC)CC)C.[CH:41]1[C:53]2[CH:52]([CH2:54]OC(Cl)=O)[C:51]3[C:46](=[CH:47][CH:48]=[CH:49][CH:50]=3)[C... | 2 |
FC1=C(C#N)C=CC(=C1)[N+](=O)[O-]>CO[H].[HH].[Pd]>NC1=CC(=C(C#N)C=C1)F | 3 |
O=CCNC(OC(C)(C)C)=O.O=C1N(CCNC1)CC(=O)O>CO[H].[HH].[Pd]>C(C)(C)(C)OC(=O)NCCN1CC(N(CC1)CC(=O)O)=O | 3 |
FC(C1=CC2=C(CC3N(S2(=O)=O)C3)C=C1)(F)F>>OCCNCC1NS(C2=C(C1)C=CC(=C2)C(F)(F)F)(=O)=O | 5 |
FC1=CC=C(C=C1)C1(CCOCC1)C(=O)OCC>>FC1=CC=C(C=C1)C1(CCOCC1)C(=O)O | 5 |
FC1=C(C=CC(=C1)S(=O)(=O)C)N1N=CC=2C1=NC=NC2O>>CN(C1=C(C=CC(=C1)S(=O)(=O)C)N1N=CC=2C1=NC=NC2O)C | 5 |
Cl[C:2]1[N:3]=[C:4]([NH:11][C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([C:18]([F:21])([F:20])[F:19])[CH:13]=2)[C:5]2[N:10]=[CH:9][S:8][C:6]=2[N:7]=1.CC1(C)C(C)(C)OB([C:30]2[CH:31]=[C:32]([CH:37]=[CH:38][CH:39]=2)[C:33]([O:35][CH3:36])=[O:34])O1.C([O-])([O-])=O.[Na+].[Na+]>O.O1CCOCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=... | 1 |
O[C@H]1[C@H]([C@H](O[C@H]1O)CCC1=CC=C(C=C1)C=1C=NC(=CC1)OC)CCN1C(C2=CC=CC=C2C1=O)=O>>C(=O)O[C@@H]([C@H](CCN1C(C2=CC=CC=C2C1=O)=O)C=O)CCC1=CC=C(C=C1)C=1C=NC(=CC1)OC | 5 |
C1(=CC=CC=C1)[Mg]Br.CC=1SC=C(C1)Br>C(C)OCC>CC=1SC=C(C1)C1=CC=CC=C1 | 3 |
FC1=C(C=C(C(=C1)F)F)C(=O)C#N>O.S(O)(O)(=O)=O.Cl.O(C(C)(C)C)C>FC1=C(C=C(C(=C1)F)F)C(C(=O)O)=O | 3 |
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