smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Br:1][C:2]1[C:3]([CH2:12][O:13][CH:14]2[CH:19]([C:20]3[CH:25]=[CH:24][C:23]([O:26][CH2:27][CH2:28][CH2:29][O:30][CH2:31][C:32]4[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=4[O:38][CH3:39])=[CH:22][CH:21]=3)[CH2:18][CH2:17][N:16]([C:40]([O:42][CH2:43][C:44]3[CH:49]=[CH:48][CH:47]=[CH:46][CH:45]=3)=[O:41])[CH2:15]2)=[CH:4][CH:5... | 1 |
ICC1CCOCC1>CS(=O)C.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])CC1CCOCC1 | 3 |
ClC=1C=C(C=CC1C)C=1NC(C=2N(C1)N=C(C2)C(=O)OCC)=O>O.CCO[H].Cl.[OH-].[Na+]>ClC=1C=C(C=CC1C)C=1NC(C=2N(C1)N=C(C2)C(=O)O)=O | 3 |
[CH2:1]([C:5]12[CH2:12][S:11][C:8]([CH2:13][CH2:14][CH2:15][CH2:16][C:17]#[CH:18])([S:9][CH2:10]1)[O:7][CH2:6]2)[CH2:2][CH2:3]C.C(C12CSC(CCCCC#C)(SC1)OC2)(C)(C)C.C(C12CSC(CCCCC#C)(SC1)OC2)C(C)C.C(C12SCC(C3C=CC=CC=3)(CS1)CO2)CCCC#C.C1(CC23CSC(CCCCC#C)(SC2)OC3)CC1.C(C(CO)(CS)CS)CCC.C(C(CO)(CS)CS)(C)(C)C.C(C(CO)(CS)CS)C(C... | 1 |
[CH:1]([OH:14])([OH:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].[O:15]1[CH:20]=[CH:19][CH2:18][CH2:17][CH2:16]1.C(N(CC)CC)C>O1CCCC1.ClCCl.C1(C)C=CC(S(O)(=O)=O)=CC=1>[O:15]1[CH2:20][CH2:19][CH2:18][CH2:17][CH:16]1[O:14][CH:1]([OH:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2... | 1 |
CC=1C=C(OC1)C(=O)Cl.ClC=1C=C(C=CC1)C#CC1=NN=C2N1CCNC2>C(Cl)(Cl)(Cl)[H].C(C)(C)N(C(C)C)CC>ClC=1C=C(C=CC1)C#CC1=NN=C2N1CCN(C2)C(=O)C=2OC=C(C2)C | 3 |
[NH:1]1[CH2:4][CH:3]([C:5]2[CH:6]=[N:7][CH:8]=[CH:9][CH:10]=2)[CH2:2]1.C(N(C(C)C)CC)(C)C.[N:20]([C:23]1[CH:32]=[CH:31][C:26]([C:27]([O:29][CH3:30])=[O:28])=[CH:25][CH:24]=1)=[C:21]=[O:22]>ClCCl>[N:7]1[CH:8]=[CH:9][CH:10]=[C:5]([CH:3]2[CH2:4][N:1]([C:21]([NH:20][C:23]3[CH:32]=[CH:31][C:26]([C:27]([O:29][CH3:30])=[O:28])... | 1 |
C1(N=C=NC2CCCCC2)CCCCC1.[CH3:16][CH:17]([CH3:24])[CH2:18][C:19](=[O:23])[C:20]([O-:22])=O.[Na+].Cl.[NH2:27][CH2:28][C:29]([C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)=[O:30].C1C=CC2N(O)N=NC=2C=1>ClCCl>[CH3:24][CH:17]([CH3:16])[CH2:18][C:19](=[O:23])[C:20]([NH:27][CH2:28][C:29](=[O:30])[C:31]1[CH:36]=[CH:35][CH:34]=[... | 1 |
[C:1](N1C=CN=C1)([N:3]1C=CN=C1)=O.[C:13](NCC(O)=O)([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14].[NH2:25]/[C:26](=[N:44]\[OH:45])/[C:27]1[N:28]=[CH:29][N:30]2[C:36]3[CH:37]=[CH:38][S:39][C:35]=3[C:34](=[O:40])[N:33]3[CH2:41][CH2:42][CH2:43][C@H:32]3[C:31]=12.[CH3:46]N(C)C=O>>[C:13]([C:46]1[O:45][N:44]([CH2:1][NH2:3]... | 1 |
N1(C=CC2=CC=CC=C12)C[C@H](C)O>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)O[C@H](CN1C=CC2=CC=CC=C12)C | 3 |
C(=C)C(=O)C>>C[Si](OC(=C)C=C)(C)C | 5 |
C1COCCN1.N(C1=CC=CC=C1)C=1N(C2=NC(=CC(=C2C(C1)=O)C)Cl)C1=CC=CC=C1>O1CCOCC1>CC1=C2C(C=C(N(C2=NC(=C1)N1CCOCC1)C1=CC=CC=C1)NC1=CC=CC=C1)=O | 3 |
C[O:2][C:3]([C:5]1[NH:6][C:7]2[C:12]([C:13]=1[I:14])=[C:11]([O:15][CH3:16])[CH:10]=[CH:9][C:8]=2[I:17])=[O:4].[H-].[Na+].Br[CH2:21][C:22]1[CH:26]=[C:25]([C:27]2[S:28][C:29]([Cl:32])=[CH:30][CH:31]=2)[O:24][N:23]=1.BrCC1ON=C(C2SC(Cl)=CC=2)C=1>CN(C=O)C.O>[Cl:32][C:29]1[S:28][C:27]([C:25]2[O:24][N:23]=[C:22]([CH2:21][N:6]... | 1 |
[CH3:1][S:2](Cl)(=[O:4])=[O:3].[F:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH3:14])=[CH:9][C:8]=1[C:15]1[CH:20]=[CH:19][C:18]([O:21][CH2:22][C:23]2[CH:28]=[CH:27][C:26]([O:29][CH3:30])=[CH:25][CH:24]=2)=[CH:17][C:16]=1[CH2:31][OH:32].O>C1COCC1>[CH3:1][S:2]([O:32][CH2:31][C:16]1[CH:17]=[C:18]([O:21][CH2:22][C:23]2[CH:28]=[C... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC1C=C(CC1)CP(OC(C)C)=O>[OH-].[Na+]>C(C)(C)(C)OC(=O)NC1C=C(CC1)CP(OC(C)C)=O | 3 |
ClC1=CC2=C(SC(=C2C)S(=O)(=O)Cl)C=C1.NC1=CC=CC(=N1)CC(=O)N(CC)CC>>ClC1=CC2=C(SC(=C2C)S(=O)(=O)NC2=CC=CC(=N2)CC(=O)N(CC)CC)C=C1 | 5 |
[Cl:1][CH2:2][C:3]1[S:4][C:5]([CH3:14])=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[N:7]=1.[C:15]1([P:21]([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1>>[Cl-:1].[CH3:14][C:5]1[S:4][C:3]([CH2:2][P+:21]([C:22]2[CH:23]=[CH:24][... | 1 |
O=C1C[C@H](CN1[C@H](C)C1=CC=CC=C1)C(=O)N>>O=C1C[C@H](CN1[C@H](C)C1=CC=CC=C1)C#N | 5 |
C([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[CH:15]=[N:16][CH:17]=[C:18]([C:22]3[CH:23]=[N:24][C:25]4[N:26]([C:32](=[O:34])[NH2:33])[CH2:27][CH2:28][CH2:29][C:30]=4[CH:31]=3)[C:19]=2[C:20]#[N:21])[CH2:10][CH2:9]1)=O)(C)(C)C.F[C:36](F)(F)C(O)=O>C(Cl)Cl>[C:6]([N:8]1[CH2:9][CH2:10][CH:11]([C:14]2[CH:15]=[N:16][CH:17... | 1 |
COC(CC1=CC=C(C=C1)O)=O.NC1=C(C=CC=C1)N>>N1C(=NC2=C1C=CC=C2)CC2=CC=C(C=C2)O | 3 |
[N:1]1([C:6]2[CH:7]=[C:8]3[C:13](=[CH:14][C:15]=2[C:16]([F:19])([F:18])[F:17])[NH:12][C:11](=[O:20])[N:10]([NH:21][S:22]([CH3:25])(=[O:24])=[O:23])[C:9]3=[O:26])[CH:5]=[CH:4][N:3]=[CH:2]1.[C:27](Cl)(=[O:31])[CH2:28][CH2:29][CH3:30]>>[C:27]([N:21]([N:10]1[C:9](=[O:26])[C:8]2[C:13](=[CH:14][C:15]([C:16]([F:18])([F:19])[F... | 2 |
C(CCC)OC(=O)C=1C=CC=2C3=CC=C(C=4C(=CC=C(C5=CC=C(C1C52)C(=O)OCCCC)C43)C(=O)OCCCC)C(=O)OCCCC>CC#N.C1CCCCC1.C1(=CC=C(C=C1)S(=O)(=O)O)C.CCCCCCCCCCCC>C(CCC)OC(=O)C1=CC=C2C3=CC=C4C5=C(C=CC(C=6C=CC(=C1C26)C(=O)OCCCC)=C53)C(=O)OC4=O | 3 |
C(C)(=O)C=1C=C(C2=CC(=CC=C2C1)OC)N1CCN(CC1)C(=O)OC(C)(C)C>COC(N(C)C)OC>CN(/C=C/C(=O)C=1C=C(C2=CC(=CC=C2C1)OC)N1CCN(CC1)C(=O)OC(C)(C)C)C | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([OH:10])[CH3:9])=[C:4]([CH3:11])[CH:3]=1.[C:12]1(O)[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OC(C)C)=O)=NC(OC(C)C)=O>O1CCCC1.O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([O:10][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH3:9])=[C:4]([CH3:11]... | 1 |
BrC(C(=O)OCC)C(C1=CC=CC=C1)=O.N1=CC(=C2N1C=CC=C2)C(N)=S>>N1=CC(=C2N1C=CC=C2)C=2SC(=C(N2)C2=CC=CC=C2)C(=O)OCC | 5 |
C1(=CC=CC=C1)N(C1=CC=CC=C1)C1=CC=CC=C1.C(CCC)[C@H]1N(S(C2=C(N(C1)C1=CC=CC=C1)C=C(C(=C2)CSCC(=O)O)SC)(=O)=O)CC2=CC=C(C=C2)OC>C1(=CC=CC=C1)C.C(=O)(C(F)(F)F)O>C(CCC)C1NS(C2=C(N(C1)C1=CC=CC=C1)C=C(C(=C2)CSCC(=O)O)SC)(=O)=O | 3 |
OC1(CC2(C1)CCC(CC2)=O)C>CO[H].[Na+].[BH4-]>CC1(CC2(C1)CCC(CC2)O)O | 3 |
FC1=C(N)C=CC(=C1)I.ClC1=C(C(N(C=2N=CN(C(C21)=O)C[C@H]2OC(OC2)(C)C)C)=O)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.CC(C)(C)[O-].[Na+]>CC1(OC[C@H](O1)CN1C=NC2=C(C1=O)C(=C(C(N2C)=O)F)NC2=C(C=C(C=C2)I)F)C | 3 |
C(OC)(OC1=C(C=C(C=C1)Br)C(C)(C)C)=O>>C(OC)(OC1=C(C=C(C(=C1)[N+](=O)[O-])Br)C(C)(C)C)=O | 5 |
[CH2:1]([C:5]1[CH:13]=[CH:12][C:8]([C:9](Cl)=[O:10])=[CH:7][CH:6]=1)[CH2:2][CH2:3][CH3:4].[NH2:14][C:15]1[CH:23]=[CH:22][C:21]([O:24][C:25]2[CH:30]=[CH:29][C:28]([NH:31][S:32]([C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=3)(=[O:34])=[O:33])=[C:27]([C:41]([O:43][CH3:44])=[O:42])[CH:26]=2)=[CH:20][C:16]=1[C:17]([OH:19])=... | 2 |
S1C(=CC=C1)/C=C/C(=O)O>C1CCCO1.[Na+].[BH4-].CCN(CC)CC>S1C(=CC=C1)/C=C/CO | 3 |
C1(CC1)N1N=CC(=C1)N1S(CCC(C1)O)(=O)=O>CC#N.I(=O)(=O)C1=C(C(=O)O)C=CC=C1>C1(CC1)N1N=CC(=C1)N1S(CCC(C1)=O)(=O)=O | 3 |
Br[C:2]1[CH:14]=[C:13]([CH3:15])[C:12]([O:16][C:17]2[N:21]([CH3:22])[N:20]=[C:19]([CH3:23])[C:18]=2[CH3:24])=[CH:11][C:3]=1[O:4][C@@H:5]([CH3:10])[C:6]([O:8]C)=[O:7].[C:25]([C:27]1[CH:32]=[CH:31][C:30](OB(O)O)=[CH:29][CH:28]=1)#[N:26].[F-].[K+].C(#N)C>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC... | 2 |
Cl.[O:2]1[CH:6]=[CH:5][N:4]=[C:3]1[C:7](=[O:17])[CH2:8][CH2:9][CH2:10][CH:11]1[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]1.C([O-])(O)=O.[Na+].Cl[C:24]([O:26][CH2:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)=[O:25]>CCOC(C)=O>[CH2:27]([O:26][C:24]([N:14]1[CH2:15][CH2:16][CH:11]([CH2:10][CH2:9][CH2:8][C:7]([C:3]2[O:2][C... | 2 |
Cl.C(OC([NH:9][CH:10]1[CH2:14][CH2:13][C:12]([C:15]2[N:23]3[C:19](=[N:20][C:21]4[CH:27]=[CH:26][CH:25]=[CH:24][C:22]=43)[C:18]([C:28]#[N:29])=[C:17]([CH3:30])[C:16]=2[CH2:31][CH3:32])=[CH:11]1)=O)(C)(C)C.[OH-].[Na+]>O1CCCC1>[NH2:9][CH:10]1[CH2:14][CH2:13][C:12]([C:15]2[N:23]3[C:19](=[N:20][C:21]4[CH:27]=[CH:26][CH:25]=... | 2 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]([C:20]2[CH:25]=[CH:24][C:23]([OH:26])=[CH:22][CH:21]=2)C(=O)C2C=CC(CCC)=CC=2)=[CH:4][CH:3]=1.F[C:28]1[CH:29]=[C:30]([CH:48]=[CH:49][C:50]=1O)[C:31](N(C1C=CC(F)=CC=1)C1C=CC(O)=CC=1)=O.O[C:53]1C=CC(N(C2C=CC(O)=CC=2)C(=O)C2C=CC=C(C)C=2C)=CC=1.FC1C=C(C=CC=1O)C(N(C1C=CC(O)=CC=1)C1C=CC(O)... | 1 |
FC=1C=C2C=CC(=C(C2=CC1)O)CC1=CC=C(C(=N1)C#N)C(F)(F)F>>FC=1C=C2C(C=C(C(C2=CC1)=O)CC1=CC=C(C(=N1)C#N)C(F)(F)F)=O | 5 |
CC1=NNC2=CC(=CC=C12)[N+](=O)[O-].BrC1=C(C(=O)O)C(=CC=C1)OC>O.C([O-])([O-])=O.[K+].[K+].[N+](=O)([O-])C1=CC=CC=C1.[Cu]=O>C(=O)(O)C1=C(C=CC=C1OC)N1N=C(C2=CC=C(C=C12)[N+](=O)[O-])C | 3 |
[N+:1]([C:4]1[C:5]([OH:14])=[C:6]([O:12][CH3:13])[CH:7]=[C:8]([CH:11]=1)[CH:9]=[O:10])([O-:3])=[O:2].C([O-])([O-])=O.[K+].[K+].Br[CH2:22][CH3:23].O>CN(C=O)C>[CH2:22]([O:14][C:5]1[C:4]([N+:1]([O-:3])=[O:2])=[CH:11][C:8]([CH:9]=[O:10])=[CH:7][C:6]=1[O:12][CH3:13])[CH3:23] | 2 |
ClC1=C(C=C(C(=C1)F)CO)S(=O)(=O)N>>ClC1=C(C=C(C(=C1)F)C=O)S(=O)(=O)N | 5 |
FC=1C=NC=C(C(=O)O)C1C.CON=C(C1=CC=C(C=C1)OC)C=1C=NC(=CC1)N>C1(=CC=NC=C1)N(C)C.ClCCl.CCN=C=NCCCN(C)C>FC=1C=NC=C(C(=O)NC2=NC=C(C=C2)C(C2=CC=C(C=C2)OC)=NOC)C1C | 3 |
NC(=O)C1=CC=C(C=C1)B(O)O.ClC=1C=C(C=C(C1)Cl)C1=NC(=C2N1C1=C(N=C2C)C=CC(=N1)OC)C>C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>COC=1C=CC=2N=C(C=3N(C2N1)C(=NC3C)C3=CC=C(C(=O)N)C=C3)C | 3 |
BrC1=CC(=C(C(=O)OCC)C=C1)F>CCO[H].[Na]>C(C)OC(C1=C(C=C(C=C1)Br)OCC)=O | 3 |
ClC=1C=C(N)C=CC1Cl.ClC1=C(C(=O)N=C=O)C=CC(=C1)F>C1(=CC=CC=C1)C>ClC1=C(C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)Cl)C=CC(=C1)F | 3 |
C1COCC1.[CH3:6][Si:7]([CH3:36])([C:32]([CH3:35])([CH3:34])[CH3:33])[O:8][CH2:9][C@@H:10]1[C@@H:19]2[C@@H:13]([O:14][CH2:15][C@H:16]([C:20](OCC)=[O:21])[CH2:17][CH2:18]2)[CH2:12][C@H:11]1[O:25][CH:26]1[CH2:31][CH2:30][CH2:29][CH2:28][O:27]1.[H-].[Al+3].[Li+].[H-].[H-].[H-].S([O-])([O-])(=O)=O.[Na+].[Na+]>CC(OC)(C)C>[CH3... | 2 |
FC(C(=O)OCC)(C1=NC=CC=C1C)F>>FC(C(=O)O)(C1=NC=CC=C1C)F | 5 |
N[C@H]1CC2=C(C=CC(=C2CC1)O)N1CCN(CC1)C.C(CCC)OC1=CC=C(C(=O)Cl)C=C1>N(C)(C)C=O.CCN(CC)CC>OC1=C2CC[C@H](CC2=C(C=C1)N1CCN(CC1)C)NC(C1=CC=C(C=C1)OCCCC)=O | 3 |
COC(=O)C=1C=CC(=NC1)C(=O)O.C(C)(C)(C)OC(=O)NC=1C(=CC=CC1)N>>C(C)(C)(C)OC(=O)NC1=C(C=CC=C1)NC(=O)C1=NC=C(C=C1)C(=O)OC | 5 |
CO[C:3]([S:5][S:6][CH2:7][C:8]([NH:10][CH:11]([CH2:15][C:16]([OH:18])=[O:17])[C:12]([OH:14])=[O:13])=[O:9])=O.[CH2:19](S)[CH2:20]C>CO>[CH2:3]([S:5][S:6][CH2:7][C:8]([NH:10][CH:11]([CH2:15][C:16]([OH:18])=[O:17])[C:12]([OH:14])=[O:13])=[O:9])[CH2:19][CH3:20] | 1 |
C[Si](C)(C)C#C.BrC=1C=CC(=C(C1)[C@@H](C)N[S@@](=O)C(C)(C)C)F>[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.O1CCOCC1>FC1=C(C=C(C=C1)C#C[Si](C)(C)C)[C@@H](C)N[S@@](=O)C(C)(C)C | 3 |
[N:1]([CH2:4][C@@H:5]1[CH2:10][CH2:9][C@H:8]([O:11][CH2:12][CH2:13][O:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[CH2:7][CH2:6]1)=[N+]=[N-]>CO.[Pd]>[O:14]([CH2:13][CH2:12][O:11][C@@H:8]1[CH2:9][CH2:10][C@H:5]([CH2:4][NH2:1])[CH2:6][CH2:7]1)[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1 | 2 |
C(Cl)Cl.[CH3:4][C:5]([CH3:7])=[O:6].[CH:8]1C=C[CH:11]=[CH:10][CH:9]=1.C[N:15](C)C=O>C(Cl)(Cl)Cl>[C:5]([C:7]1[CH:11]=[CH:10][CH:9]=[CH:8][N:15]=1)(=[O:6])[CH3:4] | 1 |
COC=1C=C(C=C(C1)C)C1(CCCCC1)C1C(OC(OC1=O)(C)C)=O>O=S(=O)(O)C.C(O)([O-])=O.[Na+]>COC1=CC(=C2C(CC3(C2=C1)CCCCC3)=O)C | 3 |
[NH2:1][N:2]1[N:11]=[C:10]([C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([Cl:18])[CH:13]=2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:19].[C:20]12([CH2:30][C:31](O)=[O:32])[CH2:29][CH:24]3[CH2:25][CH:26]([CH2:28][CH:22]([CH2:23]3)[CH2:21]1)[CH2:27]2>>[C:20]12([CH2:30][C:31]([NH:1][N:2]3[N:11]=[C:10]([C:12]4[CH:17]=[CH:1... | 1 |
[O:1]1CCO[CH:2]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11]([NH:13][C:14]1[S:15][CH:16]=[C:17]([C:19]2[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=2)[N:18]=1)=[O:12].O.C1(C)C=CC(S(O)(=O)=O)=CC=1>CC(C)=O.O>[CH3:26][O:25][C:22]1[CH:21]=[CH:20][C:19]([C:17]2[N:18]=[C:14]([NH:13][C:11](=[O:12])[CH2:10][CH2:9][CH2:8]... | 2 |
C(C1=CC=CC=C1)OC(CBr)=O.C(=O)C=1C(=CC=C2C=NN(C12)C[C@H](C)NC(OCC1=CC=CC=C1)=O)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC>C(C1=CC=CC=C1)OC(=O)C1=CC=2C(=CC=C3C=NN(C23)C[C@H](C)NC(=O)OCC2=CC=CC=C2)O1 | 3 |
S1C=NC=C1>CCO[H].BrCC(=O)OC>[Br-].COC(C[N+]1=CSC=C1)=O | 3 |
CI.BrC1=C(C=C(C=C1)Cl)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>BrC1=C(C=C(C=C1)Cl)OC | 3 |
C(C)(C)(C)OC(N[S@](=O)(=NC(CC1=C(C2=C(OC(O2)(F)F)C=C1C(C)C)C(C)C)=O)C1=CN=C(S1)C(C)(C)O)=O>Cl.O1CCOCC1>N[S@](=NC(CC1=C(C2=C(OC(O2)(F)F)C=C1C(C)C)C(C)C)=O)(=O)C1=CN=C(S1)C(C)(C)O | 3 |
[F:1][C:2]([F:25])([F:24])[C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[N:9]1[C:13](C)=[N:14][N:15]=[C:8]1[CH:7]=[C:6]2[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[Cl:23].I([O-])(=O)(=O)=[O:27].[Na+]>[Ru](=O)=O>[Cl:23][C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=1[C:6](=[O:27])[C:5]1[CH:4]=[C:3]([C:2]([F:25])([F:24])[F:... | 1 |
OC1CCN(CC1)C.OC1=CC=C(C=O)C=C1>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>CN1CCC(CC1)OC1=CC=C(C=O)C=C1 | 3 |
CC1C(CCCC1=O)=O.C(\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)Br>N(C)(C)C=O.[H-].[Na+].[Cl-].[NH4+]>CC1(C(CCCC1=O)=O)C\C=C(\CC\C=C(\CCC=C(C)C)/C)/C | 3 |
[NH2:1][CH2:2][C:3]1[CH:17]=[CH:16][C:6]([O:7][CH2:8][C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])=[C:5]([Br:18])[CH:4]=1.[F:19][C:20]1[CH:25]=[CH:24][C:23]([S:26](Cl)(=[O:28])=[O:27])=[CH:22][CH:21]=1.CCN(CC)CC>C(Cl)Cl>[Br:18][C:5]1[CH:4]=[C:3]([CH2:2][NH:1][S:26]([C:23]2[CH:24]=[CH:25][C:20]([F:19])=[CH:21]... | 1 |
CC1(NCCOC1)C.BrC1=CC=C(C2=CC=CC=C12)C(C)=O>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>BrC1=CC=C(C2=CC=CC=C12)C(C)N1C(COCC1)(C)C | 3 |
CNCCO.ClC1=CC=NC2=CC=C(C=C12)SC1=NN=C2N1C=C(C=C2)C=2C=NN(C2)C>>CN(CCO)C1=CC=NC2=CC=C(C=C12)SC1=NN=C2N1C=C(C=C2)C=2C=NN(C2)C | 3 |
ClC1=NN=C(C2=CC=CC=C12)CC1=CC=NC=C1.Cl.ClC1=CC=C(N)C=C1>>Cl.ClC1=CC=C(NC2=NN=C(C3=CC=CC=C23)CC2=CC=NC=C2)C=C1 | 5 |
[Br:1][C:2]1[S:6][C:5]([CH3:7])=[C:4]([CH2:8][C:9]2[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][CH:10]=2)[CH:3]=1.[CH2:16](Br)[CH:17]=[CH2:18].C([O-])([O-])=O.[Cs+].[Cs+]>CC(C)=O>[CH2:18]([O:15][C:12]1[CH:13]=[CH:14][C:9]([CH2:8][C:4]2[CH:3]=[C:2]([Br:1])[S:6][C:5]=2[CH3:7])=[CH:10][CH:11]=1)[CH:17]=[CH2:16] | 1 |
[CH2:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][C:11]3[CH:19]=[CH:18][CH:17]=[C:13]([C:14](O)=[O:15])[C:12]=3[C:20]([OH:22])=O)=[CH:7][CH:8]=2)[CH2:3][CH2:2]1.Br.[NH2:24][C@@:25]1([CH3:33])[CH2:30][CH2:29][C:28](=[O:31])[NH:27][C:26]1=[O:32]>N1C=CC=CC=1>[CH2:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][C:11]3[CH:19]=[CH:18][CH:17]=[C:... | 1 |
CN(C=O)C.[F:6][C:7]([F:20])([F:19])[C:8]1[C:16]([C:17]#[N:18])=[CH:15][CH:14]=[C:13]2[C:9]=1[CH:10]=[CH:11][NH:12]2.C([O-])([O-])=O.[Cs+].[Cs+].Cl[CH2:28][C:29]1[N:33]=[C:32]([C:34]2[CH:39]=[CH:38][CH:37]=[C:36]([C:40]([F:43])([F:42])[F:41])[CH:35]=2)[O:31][N:30]=1>O.CCOC(C)=O>[F:20][C:7]([F:19])([F:6])[C:8]1[C:16]([C:... | 1 |
C12C(CC(CC1)C2)C=O.COC(C(NC(=O)OCC1=CC=CC=C1)P(=O)(O)O)=O>>COC(C(=CC1C2CCC(C1)C2)NC(=O)OCC2=CC=CC=C2)=O | 5 |
C1(CCCC1)O.C(C)(C)(C)OC(=O)N1[C@H](CC(CC1)=O)C(=O)O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN=C=NCCCN(C)C>O=C1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C(=O)OC1CCCC1 | 3 |
[NH:1]1[CH2:6][CH2:5][CH:4]([C:7]2[CH:15]=[CH:14][CH:13]=[C:12]3[C:8]=2[CH2:9][C:10](=[O:16])[NH:11]3)[CH2:3][CH2:2]1.[NH:17]1[C:25]2[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=2)[CH:19]=[C:18]1[CH:26]=O>>[NH:17]1[C:25]2[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=2)[CH:19]=[C:18]1[CH:26]=[C:9]1[C:8]2[C:12](=[CH:13][CH:14]=[CH:15][... | 1 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[F:20][C:21]1[CH:26]=[CH:25][CH:24]=[C:23]([F:27])[C:22]=1B(O)O.C(=O)([O-])[O-].[Na+].[Na+].[C:37]([NH:41][C:42](=[O:44])[O-:43])([CH3:40])([CH3:39])[CH3:38].Cl[C:46]1[CH:57]=[CH:56][C:55]2[CH:51]3[CH2:52][NH:53][CH2:54][CH:50]3[CH2:49][C:48]=2[CH:47]=1>C(#N)C.C([O-])(=O)C.[Pd+2].... | 1 |
N1N=CC=C1.BrC1=CC(=C(C=O)C=C1)F>CS(=O)C>ClC1=CC(=C(C=O)C=C1)N1N=CC=C1 | 3 |
[C:1]([CH2:3][C:4]([C:6]1[S:7][CH:8]=[CH:9][N:10]=1)=[O:5])#[N:2].CO[CH:13](OC)[N:14]([CH3:16])[CH3:15]>>[C:1]([C:3](=[CH:13][N:14]([CH3:16])[CH3:15])[C:4]([C:6]1[S:7][CH:8]=[CH:9][N:10]=1)=[O:5])#[N:2] | 1 |
[NH2:1][C:2]1[S:3][C:4]([C:10]2[C:15]([F:16])=[CH:14][C:13]([C:17]([OH:20])([CH3:19])[CH3:18])=[CH:12][C:11]=2[F:21])=[CH:5][C:6]=1[C:7]([NH2:9])=[O:8].Cl[C:23]1[CH:28]=[CH:27][N:26]=[C:25]([O:29][CH2:30][CH2:31][Si:32]([CH3:35])([CH3:34])[CH3:33])[N:24]=1>>[F:16][C:15]1[CH:14]=[C:13]([C:17]([OH:20])([CH3:18])[CH3:19])... | 1 |
NC1=CC=C(C(=O)OCCOC(C[C@@H](C(=O)O)N2C3=CC=CC=C3C=3C=CC=CC23)=O)C=C1>Cl.CC(=O)C.N(=O)[O-].[Na+].[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])C1=CC=C(C(=O)OCCOC(C[C@@H](C(=O)O)N2C3=CC=CC=C3C=3C=CC=CC23)=O)C=C1 | 3 |
COC(CC1=COC2=C1C=CC(=C2Cl)OCC2=C(C=C(C=C2)Cl)Cl)=O>>ClC1=C(C=CC=2C(=COC21)CC(=O)O)OCC2=C(C=C(C=C2)Cl)Cl | 5 |
C(C)(C)OB(OC(C)C)OC(C)C.ClC=1C=CC=2OCCC3=C(C2N1)SC(=C3)Br>C1CCCO1.C(CCC)[Li].CCCCCC>ClC=1C=CC=2OCCC3=C(C2N1)SC(=C3)B(O)O | 3 |
[B:1]([O:10]C(C)C)([O:6][CH:7]([CH3:9])C)OC(C)C.[N:14]#N.[Li][CH2:17][CH2:18][CH2:19][CH3:20].[CH2:21]1[CH2:25]OCC1>>[OH:10][B:1]1[C:20]2[CH:19]=[C:18]([C:17]#[N:14])[CH:25]=[CH:21][C:9]=2[CH2:7][O:6]1 | 2 |
[NH2:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11][CH2:12][CH3:13])[C:6](=[O:14])[CH2:5]2.[CH3:15][O:16][C:17]([C@@H:19]1[O:21][CH2:20]1)=[O:18].FC(F)(F)S([O-])(=O)=O.[Li+]>C(#N)C.C(OCC)(=O)C>[CH3:15][O:16][C:17](=[O:18])[C@H:19]([OH:21])[CH2:20][NH:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11... | 2 |
ClC1=CC=C(C=C1)OC.C1(CCCCC1)B(O)O>O.[Pd].C([O-])([O-])=O.[Na+].[Na+].[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-]>COC1=CC=C(C=C1)C1=CC=CC=C1 | 3 |
Cl[Si](C(C)C)(C(C)C)C(C)C.OC[C@H](C(=O)OC)C>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.c1cnc[nH]1>COC([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)C)=O | 3 |
ClC=1C=CC(=C(C1)N=C=O)C>>ClC=1C=CC2=C(NC(C3=C(C2)C=CC=C3)=O)C1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[S:8]([N:11]1[CH2:16][CH2:15][CH2:14][C@@H:13]([C:17]([OH:19])=O)[CH2:12]1)(=[O:10])=[O:9].[NH:20]1[CH2:25][CH2:24][O:23][CH2:22][CH2:21]1>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[S:8]([N:11]1[CH2:16][CH2:15][CH2:14][CH:13]([C:17]([N:20]2[CH2:25][CH2:24][O:23][CH2:22][... | 2 |
C(C)OC=1C=C(C=CC1)B(O)O.C(C)(C)(C)C=1C=C(C(=O)OC)C=CC1OS(=O)(=O)C(F)(F)F>C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC(C)(C)C1=C(C=CC(=C1)C(=O)OC)C1=CC(=CC=C1)OCC | 3 |
FC1(CC(C1)(C1=CC=C(C=C1)C=O)C=1NC=2C(=NC=C(C2)C#N)N1)F>C1CCCO1.ClC=1C=C(C(=O)OO)C=CC1.[O-]S(=O)[O-].[Na+].[Na+]>C(#N)C=1C=C2C(=NC1)N=C(N2)C2(CC(C2)(F)F)C2=CC=C(C(=O)O)C=C2 | 3 |
C(C1=CC=CC=C1)N(C(CCl)=O)CCC(C1=CC=CC=C1)(C1=CC=CC=C1)O>N(C)(C)C=O.[H-].[Na+]>C(C1=CC=CC=C1)N1C(COC(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)=O | 3 |
ClC1=CC(=C(C=N1)C1=CC=C(C=C1)N1C(CCC1)=O)COC.NC1=CC2=C(OC[C@H]3N2C(C2(C3)CC2)=O)N=C1>N(C)(C)C=O.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].C(=O)([O-])[O-].[Cs+].[Cs+].CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)... | 3 |
[OH:1][C:2]1[C:3]([CH3:11])=[C:4]([CH:8]=[CH:9][CH:10]=1)[C:5](O)=[O:6].[CH3:12][NH:13][CH3:14]>>[OH:1][C:2]1[C:3]([CH3:11])=[C:4]([CH:8]=[CH:9][CH:10]=1)[C:5]([N:13]([CH3:14])[CH3:12])=[O:6] | 1 |
[H-].[Na+].Cl[C:4]1[CH:13]=[CH:12][C:11]2[C:6](=[C:7]([C:14]([OH:16])=[O:15])[CH:8]=[CH:9][CH:10]=2)[N:5]=1.[NH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>C1COCC1.CCOCC>[C:18]1([NH:17][C:4]2[CH:13]=[CH:12][C:11]3[C:6](=[C:7]([C:14]([OH:16])=[O:15])[CH:8]=[CH:9][CH:10]=3)[N:5]=2)[CH:23]=[CH:22][CH:21]=[CH:20][CH... | 1 |
C(=O)([O-])[O-].[K+].[K+].O.CO.C([O:13][C@@H:14]1[C@H:18]([O:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[C@@:17]([CH2:46][O:47][S:48]([C:51]2[CH:56]=[CH:55][C:54]([CH3:57])=[CH:53][CH:52]=2)(=[O:50])=[O:49])([CH2:27][O:28][Si:29]([C:42]([CH3:45])([CH3:44])[CH3:43])([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][C... | 1 |
[C:1]([C:3]1[S:4][C:5]2[CH:11]=[C:10]([OH:12])[CH:9]=[CH:8][C:6]=2[N:7]=1)#[N:2].[O-]S(C(F)(F)[F:18])(=O)=O.ClC1C=[N+](F)C=C(Cl)C=1>ClCCl>[C:1]([C:3]1[S:4][C:5]2[C:11]([F:18])=[C:10]([OH:12])[CH:9]=[CH:8][C:6]=2[N:7]=1)#[N:2] | 1 |
Cl[CH2:2][CH2:3][CH2:4][O:5][C:6]1[CH:30]=[CH:29][C:9]([CH2:10][N:11]2[C:19]3[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=3)[C:13]3[CH2:20][CH2:21][O:22][C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=4[C:12]2=3)=[CH:8][CH:7]=1.[NH:31]1[CH2:36][CH2:35][CH2:34][CH2:33][CH2:32]1>[I-].C([N+](CCCC)(CCCC)CCCC)CCC.CN(C=O)C.C(OCC)(=O)C>... | 2 |
[Br:1][C:2]1[CH:3]=[C:4]([C:8]2[NH:13][C:12](=[S:14])[N:11]3[N:15]=[CH:16][CH:17]=[C:10]3[CH:9]=2)[CH:5]=[CH:6][CH:7]=1.[CH3:18]I.Cl>[OH-].[Na+].CO>[Br:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[C:12]([S:14][CH3:18])[N:11]3[N:15]=[CH:16][CH:17]=[C:10]3[CH:9]=2)[CH:5]=[CH:6][CH:7]=1 | 1 |
[C:1]([NH:20][C:21]1[S:22][CH:23]=[C:24](/[C:26](=[N:30]/[O:31][CH3:32])/[C:27]([OH:29])=[O:28])[N:25]=1)([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O[N:34]1[C:38]2[CH:39]=[CH:40][CH:41]=[CH:42][C:37]=2[N:36]=[N:35]1.C1(N=C=NC2CC... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[CH:13]=[CH:12][N:11]=[CH:10][C:9]=1[N:14]([CH2:31][C:32]([O:34][CH3:35])=[O:33])[C:15](=[O:30])[C:16]1[CH:21]=[C:20]([C:22](F)(F)F)N=[C:18]([C:26]([F:29])([F:28])[F:27])[CH:17]=1.[CH3:36][S:37](C1C=C(C=C(C(F)(F)F)C=1)C(O)=O)(=[O:39])=[O:38]>>[CH3:35][O:34][C:32](=[O:33... | 1 |
CNC1=CC=CC=C1.ClC1=CC(=CC(=C1)OC)OC.C1(CCCCC1)P(C1=C(C=CC=C1OC)OC)C1CCCCC1>>CC=1C=C(C=C(C1)C)N(C1=CC=CC=C1)C | 5 |
ClC=1C=C(C=CC1C#N)N1N=C(C(=C1C)C(=O)Cl)C>>ClC1=C(C#N)C=CC(=C1)N1N=C(C(=C1C)CO)C | 5 |
C(C1=CC=CC=C1)NCC1=CC=CC=C1.IC[C@H]1CN(C(O1)=O)C1=CC=C(C=C1)N1C(COCC1)=O>>C(C1=CC=CC=C1)N(CC1=CC=CC=C1)C[C@H]1CN(C(O1)=O)C1=CC=C(C=C1)N1C(COCC1)=O | 5 |
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