smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C1CO1)OC1=C(C=CC=C1)OCCCC.C(C1=CC=CC=C1)NCCNC1=CC(N(C(N1C)=O)C)=O>CCO[H].[HH]>C(CCC)OC1=C(OCC(CNCCNC2=CC(N(C(N2C)=O)C)=O)O)C=CC=C1 | 3 |
C(C)(C)(C)OC(=O)N1CC(CCC1)NC=1C=NC(=C(C1)C(N)=O)OC1=CC=C(C=C1)OC1=CC=CC=C1>>O(C1=CC=CC=C1)C1=CC=C(OC2=C(C(=O)N)C=C(C=N2)NC2CNCCC2)C=C1 | 5 |
C([Sn](CCCC)(CCCC)/[CH:6]=[CH:7]/[CH2:8][N:9]1[CH2:14][CH2:13][O:12][CH2:11][CH2:10]1)CCC.Br[C:24]1[CH:25]=[CH:26][C:27]([O:47][CH3:48])=[C:28]([C:30]([C:32]2[CH:37]=[CH:36][C:35]([NH:38][C:39]3[CH:44]=[CH:43][C:42]([F:45])=[CH:41][C:40]=3[F:46])=[CH:34][CH:33]=2)=[O:31])[CH:29]=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1... | 2 |
C(C)NC(NC1=CC=C(C=N1)C=1SC(=C(N1)C(NC(C)C)=O)C(=O)OCC)=O>CO[H].[OH-].[Li+]>C(C)NC(NC1=CC=C(C=N1)C=1SC(=C(N1)C(NC(C)C)=O)C(=O)O)=O | 3 |
[F:1][C:2]([F:19])([F:18])[C:3]([F:17])([F:16])[CH:4]([OH:15])[CH2:5][CH2:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O>ClCCl>[F:1][C:2]([F:18])([F:19])[C:3]([F:16])([F:17])[C:4](=[O:15])[CH2:5][CH2:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]... | 2 |
CN1CCN(CC1)CC(=O)NC=1C=C(C=CC1)C1=NC2=CC=CC=C2C(=N1)NC=1C=C2C=NN(C2=CC1)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>N1N=CC2=CC(=CC=C12)NC1=NC(=NC2=CC=CC=C12)C=1C=C(C=CC1)NC(CN1CCN(CC1)C)=O | 3 |
C(C)OC(CBr)OCC.BrC1=C(C=CC(=C1)OC)O>>BrC1=C(C=CC(=C1)OC)OCC(OCC)OCC | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C:11](=O)[C:10](=[CH:15]N(C)C)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].O.Cl.[C:21]([NH2:29])(=[NH:28])[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.[O-]CC.[Na+]>C(O)C>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C:11]2[N:28]=[C:21]([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[N:2... | 1 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7]([O:10][CH3:11])=[CH:6][C:5]=1[NH:12][C:13]([CH:15]1[CH2:17][CH2:16]1)=O)(=[O:3])[CH3:2].C(O[K])(C)(C)C>C(O)(C)(C)C>[CH:15]1([C:13]2[CH:2]=[C:1]([OH:3])[C:4]3[C:5](=[CH:6][C:7]([O:10][CH3:11])=[CH:8][CH:9]=3)[N:12]=2)[CH2:17][CH2:16]1 | 1 |
NC1=C(C2=C(N(C=N2)C(=O)OC(C)(C)C)C=C1)C.C(C)N=C(N(C(=O)OCC1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)S>C1CCCO1.C(C)(=O)[O-].[Hg+2].C(C)(=O)[O-]>C(C)(C)(C)OC(=O)N1C=NC2=C1C=CC(=C2C)NC(=NC(=O)OCC2=CC=CC=C2)NC(=O)OCC2=CC=CC=C2 | 3 |
[NH:1]1[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[C:7]1(=[O:14])[O:13][C:11](=[O:12])[CH2:10][C:8]1=[CH2:9]>>[N:1]1([C:11](=[O:12])[CH2:10][C:8](=[CH2:9])[C:7]([OH:14])=[O:13])[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1 | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)S(=O)(=O)C=1C=C2C=CN(C(C2=CC1Cl)=O)CC1=CC=C(C=C1)OC>>ClC1=C(C=C2C=CNC(C2=C1)=O)S(=O)(=O)C1CCNCC1 | 5 |
C(C1=CC=CC=C1)N=C=O.CC1=NOC(=C1CN1N=CC(=C1)N)C>CC#N>C(C1=CC=CC=C1)NC(=O)NC=1C=NN(C1)CC=1C(=NOC1C)C | 3 |
[CH3:1][S:2](Cl)(=[O:4])=[O:3].[CH2:6]([NH:12][C:13]([C:15]1[S:19][C:18]([O:20][CH2:21][CH:22]([OH:25])[CH2:23][OH:24])=[N:17][CH:16]=1)=[O:14])[CH2:7][CH2:8][CH2:9][C:10]#[CH:11]>N1C=CC=CC=1>[OH:25][CH:22]([CH2:21][O:20][C:18]1[S:19][C:15]([C:13]([NH:12][CH2:6][CH2:7][CH2:8][CH2:9][C:10]#[CH:11])=[O:14])=[CH:16][N:17]... | 1 |
CSC1=CC=C(OC2=NC=3N(C(=C2)N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)N=CC3)C=C1>CC#N.IN1C(CCC1=O)=O>IC=1C=NN2C1N=C(C=C2N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)OC2=CC=C(C=C2)SC | 3 |
FC(C=1C=CC(NN1)=O)(F)F>CC#N.ClCCl.BrN1C(CCC1=O)=O.C(C)(=O)O>BrC1=C(N=NC(=C1)C(F)(F)F)O | 3 |
C(C)(C)(C)OC(C[C@@H](C=1C=NC=C(C1)CCC1=CC(=CC=C1)OCCF)NC(=O)[C@H]1CN(CCC1)C(CCC1CCN(CC1)C(=O)OC(C)(C)C)=O)=O>C(=O)O>FCCOC=1C=C(C=CC1)CCC=1C=C(C=NC1)[C@H](CC(=O)O)NC(=O)[C@H]1CN(CCC1)C(CCC1CCNCC1)=O | 3 |
CC=1C(=C(C=CC1)S(=O)(=O)NC(C)C)[N+](=O)[O-]>>NC1=C(C=CC=C1C)S(=O)(=O)NC(C)C | 5 |
[H-].[Na+].[CH:3]1[C:13]2[CH2:12][C:11]3[CH:14]=[CH:15][CH:16]=[CH:17][C:10]=3[CH2:9][N:8]([C:18]([C:20]3[CH:25]=[CH:24][C:23]([NH:26][C:27](=[O:35])[C:28]4[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=4[CH3:34])=[CH:22][CH:21]=3)=[O:19])[C:7]=2[CH:6]=[CH:5][CH:4]=1.[I-].[CH3:37][N+:38](=[CH2:40])[CH3:39]>O1CCCC1.CCOCC>[CH:3]1[... | 1 |
BrCC1=CC(=C(C#N)C=C1)F>N(C)(C)C=O.c1cnc[nH]1>FC1=C(C#N)C=CC(=C1)CN1C=NC=C1 | 3 |
COC(C1=CC=C(C=C1)[C@H](C)N)=O.C(C(C)C)N1N=C(C2=C(C=CC=C12)CC1=CC=C(C=C1)C(F)(F)F)C(=O)O>ClCCl.CCN(CC)CC.n1nn(O)c2ccccc12.CCN=C=NCCCN(C)C>C(C(C)C)N1N=C(C2=C(C=CC=C12)CC1=CC=C(C=C1)C(F)(F)F)C(=O)N[C@@H](C)C1=CC=C(C(=O)OC)C=C1 | 3 |
ClC1=C(OC2=CC=CC3=C2C=C(O3)C(=O)N)C=CC(=C1)[N+](=O)[O-]>P(=O)(Cl)(Cl)Cl>NC1=CC(=C(OC2=CC=CC3=C2C=C(O3)C#N)C=C1)Cl | 3 |
Cl[C:2]1[CH:22]=[CH:21][C:5]([C:6]([O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])=[O:7])=[CH:4][C:3]=1[N+:23]([O-:25])=[O:24].C([O-])([O-])=O.[K+].[K+].[CH:32]1([NH2:38])[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33]1>>[CH:32]1([NH:38][C:2]2[CH:22]=[CH:21][C:5]([C:6]([O:8][... | 2 |
ClC=1C=C(C=CC1Cl)CCC(=O)O>N(C)(C)C=O.[Al](Cl)(Cl)Cl.C(C)(=O)OCC.C(C(=O)Cl)(=O)Cl>ClC=1C=C2CCC(C2=CC1Cl)=O | 3 |
C(C(C)(C)C)(=O)Cl.NC1=C(N=NN1CC1=CC=CC=C1)C(=O)N.C(C1=CC=CC=C1)N1N=NC(=C1NC(C(C)(C)C)=O)C(=O)N>c1ccncc1.CN(C(C)=O)C>C(C1=CC=CC=C1)N1N=NC2=C1NC(=NC2=O)C(C)(C)C | 3 |
CC=1OC=2CNCC(C2N1)(C)C.ClCCC1=NN2C(=NC=3C(=CC=CC3C2=N1)OC)N>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.[I-].[K+]>COC1=CC=CC=2C=3N(C(=NC12)N)N=C(N3)CCN3CC1=C(C(C3)(C)C)N=C(O1)C | 3 |
CCCCCC.C([Li])CCC.[CH2:12]([C:14]1[CH:22]=[CH:21][C:17]2[S:18][CH:19]=[CH:20][C:16]=2[CH:15]=1)[CH3:13].[Br:23][C:24]1[C:33]2[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=2)[CH:27]=[C:26]([CH:34]=[O:35])[CH:25]=1.[Cl-].[NH4+]>C1COCC1>[Br:23][C:24]1[C:33]2[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=2)[CH:27]=[C:26]([CH:34]([C:19]2[S:... | 1 |
C(CCC)(=O)NC=1C=C(C=CC1)C1=NC2=CC=C(C=C2C(=N1)NC=1C=C2C=NN(C2=CC1)C(=O)OC(C)(C)C)O.BrCCN1C(CCC1)=O>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>N1N=CC2=CC(=CC=C12)NC1=NC(=NC2=CC=C(C=C12)OCCN1C(CCC1)=O)C=1C=C(C=CC1)NC(CCC)=O | 3 |
C(C)(C)(C)O.ClC1=C(C(=O)O)C=C(C=N1)F>C1(=CC=CC=C1)C.CCN(CC)CC.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>ClC1=NC=C(C=C1NC(OC(C)(C)C)=O)F | 3 |
[CH2:1]([NH2:13])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].[Li]CCCC.C([O:21][C:22]([C:24]1[CH:25]=[C:26]([C:35]2[CH:40]=[CH:39][CH:38]=[C:37]([Cl:41])[CH:36]=2)[C:27]([O:31][CH2:32][CH2:33][OH:34])=[C:28]([Br:30])[CH:29]=1)=O)C.CCOC(C)=O>C1COCC1>[CH2:1]([NH:13][C:22]([C:24]1[CH:25... | 1 |
N.Cl.[CH2:3]([N:7]([CH2:12][CH2:13][CH2:14][CH3:15])[CH2:8][CH2:9][CH2:10][Cl:11])[CH2:4][CH2:5][CH3:6]>>[CH2:3]([N:7]([CH2:12][CH2:13][CH2:14][CH3:15])[CH2:8][CH2:9][CH2:10][Cl:11])[CH2:4][CH2:5][CH3:6] | 1 |
C(CCC1=CC=CC=C1)(=O)Cl.NC(C(O)C1=CC(=C(C=C1)F)F)CC1=CC=C(C=C1)C(F)(F)F>C(C)(=O)OCC.C(O)([O-])=O.[Na+]>FC=1C=C(C=CC1F)C(C(CC1=CC=C(C=C1)C(F)(F)F)NC(CCC1=CC=CC=C1)=O)O | 3 |
O[C:2]1[CH:7]=C(O)[N:5]=[C:4]([CH3:9])[N:3]=1.P(Cl)(Cl)([Cl:12])=O.Cl[CH2:16][Cl:17]>>[Cl:12][C:2]1[CH:7]=[C:16]([Cl:17])[N:5]=[C:4]([CH3:9])[N:3]=1 | 1 |
CS(=O)(=O)N.C(C)(C)(C)NS(=O)(=O)C1=C(C=CC=C1)F>O.C([O-])([O-])=O.[K+].[K+].S1(=O)(=O)CCCC1>C(C)(C)(C)NS(=O)(=O)C1=C(C=CC=C1)NS(=O)(=O)C | 3 |
ClC=1C=C(CN)C=CC1Cl.BrC=1C=CC=C2C(=CC(=NC12)C)Cl>CS(=O)C>BrC=1C=CC=C2C(=CC(=NC12)C)NCC1=CC(=C(C=C1)Cl)Cl | 3 |
C(=O)(OC(C)(C)C)N[C@@H](C(=O)O)CC.C(C)N(CC(=O)O)CC1=CC=CC=C1>>C(C)[C@@H]1C(N(CC(N1)=O)CC1=CC=CC=C1)=O | 5 |
C(#N)CP(OCC)(OCC)=O.C(C)(C)(C)OC(=O)N1[C@H]2CN(C[C@@H]1CC2)C=2C1=C(N=C(N2)OC[C@H]2N(CCC2)C)CN(CC1)C1=CC=CC=2CCCC(C12)=O>O.C(C)(=O)OCC.[H-].[Na+].CN1C(N(CCC1)C)=O>C(C)(C)(C)OC(=O)N1[C@H]2CN(C[C@@H]1CC2)C=2C1=C(N=C(N2)OC[C@H]2N(CCC2)C)CN(CC1)C1=CC=CC=2CCC/C(/C12)=C/C#N | 3 |
[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].[C:8]([NH:11][C@@H:12]([CH2:54][C:55]1[CH:60]=[CH:59][CH:58]=[CH:57][CH:56]=1)[C:13]([NH:15][C@@H:16]([CH2:35][C:36]1[CH:41]=[CH:40][C:39]([CH:42]2[S:46](=[O:48])(=[O:47])[N:45](C(C)(C)C)[C:44](=[O:53])[CH2:43]2)=[CH:38][CH:37]=1)[CH2:17][NH:18][CH2:19][CH2:20][CH2:21][CH2:22... | 1 |
N1CCCCC1.C1C2C(COC([NH:24][C@H:25]([C:149]([O:151][CH3:152])=[O:150])[CH2:26][C:27]3[CH:148]=[CH:147][C:30]([O:31][CH2:32][C:33]4[N:34]=[N:35][N:36]([C@@H:38]5[CH2:42][CH2:41][N:40]([C:43](=[O:63])[C@@H:44]([NH:49][C:50](=[O:62])[C@@H:51]([N:53]([C:55]([O:57][C:58]([CH3:61])([CH3:60])[CH3:59])=[O:56])[CH3:54])[CH3:52])... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[CH:4][CH:3]=1.C(N(CC)CC)C.[CH3:16][O:17][C:18]1[CH:26]=[CH:25][C:21]([C:22](Cl)=[O:23])=[CH:20][CH:19]=1>C(Cl)(Cl)Cl>[F:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][C:22](=[O:23])[C:21]2[CH:25]=[CH:26][C:18]([O:17][CH3:16])=[CH:19][CH:20]=2)=[CH:4][CH:3]=1 | 1 |
C[C@H](CO)CC>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C>C[C@H](C=O)CC | 3 |
C1(CCCC1)N1N=C(C=2C(NC=CC21)=O)C=2C=C(C=CC2)CC#N>>C1(CCCC1)N1N=C(C=2C(NC=CC21)=O)C=2C=C(C=CC2)CC(=O)N | 5 |
C(OCC)(OCC)(OCC)OCC.CC=1C(=C(C=CC1)N)N>>C(C)OC=1NC2=C(N1)C=CC=C2C | 3 |
CN1C(=NN=C1)S.[N+](=O)([O-])C=1C=C(C=CC1)[C@H](C)O>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>CN1C(=NN=C1)S[C@H](C)C1=CC(=CC=C1)[N+](=O)[O-] | 3 |
[Mn]([O-])(=O)(=O)=O.[K+].[Br:7][C:8]1[CH:9]=[CH:10][C:11]2[C:12]3[N:20]([CH2:21][CH2:22][CH2:23][NH:24][C:25](=[O:31])[O:26][C:27]([CH3:30])([CH3:29])[CH3:28])[C:19](SC)=[N:18][C:13]=3[CH:14]=[N:15][C:16]=2[CH:17]=1.[S:34](=[O:37])(O)[O-:35].[Na+].[C:39](O)(=O)C>O>[Br:7][C:8]1[CH:9]=[CH:10][C:11]2[C:12]3[N:20]([CH2:21... | 1 |
[C:1]([S:5][CH:6]1[N:9]([CH:10]([C:24](=[O:30])[C:25]([CH3:29])([CH3:28])[CH2:26]Cl)[C:11]([O:13][CH2:14][C:15]2[CH:20]=[CH:19][C:18]([N+:21]([O-:23])=[O:22])=[CH:17][CH:16]=2)=[O:12])[C:8](=[O:31])[CH2:7]1)([CH3:4])([CH3:3])[CH3:2].[CH3:32][N:33]1[C:37]([SH:38])=[N:36][N:35]=[N:34]1>CN(C)C=O>[C:1]([S:5][CH:6]1[N:9]([C... | 1 |
C(C)(C)(C)OC(=O)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.C(C1=CC=CC=C1)N1C(=NN(C1=O)C1=CC=C(C=C1)Br)C>N(C)(C)C=O.O.ClCCl.C([O-])([O-])=O.[K+].[K+].Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(c5)C(C)C.CC(C)c9cc(C(C)C)c(c(c9)C(C)C)-c%10ccccc%10P(C%11CCCCC%11)C%12CCCCC%12>N1N... | 3 |
Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([NH:12][CH2:13][CH2:14][N:15]1[CH2:20][CH2:19][O:18][CH2:17][CH2:16]1)[CH:6]=[CH:5]2.[CH:21]1([NH:24][C:25](=[O:42])[C:26]2[CH:31]=[CH:30][C:29]([CH3:32])=[C:28](B3OC(C)(C)C(C)(C)O3)[CH:27]=2)[CH2:23][CH2:22]1>>[CH:21]1([NH:24][C:25](=[O:42])[C:26]2[CH:31]=[CH:30... | 2 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]1[C:11]([NH:12][C:13]2[CH:18]=[CH:17][C:16]([NH2:19])=[CH:15][N:14]=2)=[CH:10][NH:9][N:8]=1.CCN(CC)CC.[CH:27]1([C:30](Cl)=[O:31])[CH2:29][CH2:28]1>C1COCC1>[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[C:7]1[C:11]([NH:12][C:13]2[N:14]=[CH:15][C:16]([NH:19][C:30]([CH:27]3[CH2:29][CH2... | 2 |
[Cl:1][C:2]([Cl:9])([Cl:8])[CH2:3][O:4][C:5](Cl)=[O:6].[C:10]([C:14]1[CH:15]=[C:16]([NH2:36])[N:17]([C:19]2[CH:24]=[CH:23][CH:22]=[C:21]([O:25][Si:26]([CH:33]([CH3:35])[CH3:34])([CH:30]([CH3:32])[CH3:31])[CH:27]([CH3:29])[CH3:28])[CH:20]=2)[N:18]=1)([CH3:13])([CH3:12])[CH3:11].CCN(C(C)C)C(C)C>C1COCC1>[Cl:1][C:2]([Cl:9]... | 1 |
C(#N)C[C@@H]1N(CCN(C1)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1>Cl.O1CCOCC1.C(O)([O-])=O.[Na+]>C(#N)C[C@@H]1N(CCNC1)C(=O)OCC1=CC=CC=C1 | 3 |
NC=1SC=CN1.OC1=NC(=NC=C1C(=O)O)SC>C1(=CC=CC=C1)C.C(C)(=O)OCC.P(Cl)(Cl)Cl>OC1=NC(=NC=C1C(=O)NC=1SC=CN1)SC | 3 |
Cl[CH2:2][C:3]1[CH:4]=[C:5]([CH:18]=[CH:19][CH:20]=1)[O:6][C:7]1[N:12]=[C:11]([CH3:13])[C:10]([C:14]([F:17])([F:16])[F:15])=[CH:9][CH:8]=1.[P:21]([O:28]CC)([O:25][CH2:26][CH3:27])[O:22][CH2:23][CH3:24]>C(OCC)(=O)C>[CH2:23]([O:22][P:21]([CH2:2][C:3]1[CH:4]=[C:5]([CH:18]=[CH:19][CH:20]=1)[O:6][C:7]1[N:12]=[C:11]([CH3:13]... | 2 |
[C:1]([C:3]1[N:7]2[N:8]=[C:9]([C:12]3[CH:17]=[CH:16][C:15]([C:18]([N:20]4[CH2:25][CH2:24][N:23]([CH3:26])[CH2:22][CH2:21]4)=[O:19])=[CH:14][CH:13]=3)[CH:10]=[CH:11][C:6]2=[N:5][CH:4]=1)#[CH:2].I[C:28]1[CH:33]=[CH:32][C:31]([O:34][CH3:35])=[CH:30][CH:29]=1>>[CH3:35][O:34][C:31]1[CH:32]=[CH:33][C:28]([C:2]#[C:1][C:3]2[N:... | 2 |
C(CC(=O)C)(=O)OCC.NC1=C(C(=NN1)C)C1=C(C=C(C=C1C)Cl)C>C(C)(=O)O>OC1=CC(=NC=2N1N=C(C2C2=C(C=C(C=C2C)Cl)C)C)C | 3 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][C:11]=1[CH2:12][N:13]1[CH2:18][CH2:17][CH:16]([CH2:19][NH:20][C@@H:21]2[CH2:23][C@H:22]2[C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[CH2:15][CH2:14]1)[C:6]([O-:8])=[O:7])#[N:2].[K+].[C:31]([O-:34])([O-])=[O:32].[Na+].[Na+].C(O)(=O)[CH2:38][C:39]([CH2:44]C(O)=O)([C:41](O)=O)O>C... | 1 |
Cl.CN(C)CCCN=C=NCC.[CH3:13][C:14]1([CH3:33])[C:22]2[C:17](=[CH:18][C:19]([CH3:32])=[C:20]([O:23][C:24]3[S:25][CH:26]=[C:27]([C:29](O)=[O:30])[N:28]=3)[CH:21]=2)[CH2:16][CH2:15]1.[C:34]([O:38][C:39]([N:41]1[CH2:45][CH2:44][CH2:43][CH:42]1[CH2:46][NH:47][C:48]1[N:53]=[C:52]([O:54][CH3:55])[C:51]([N+:56]([O-])=O)=[C:50]([... | 2 |
C(C)(C)O.BrC=1C=C2C(C(=O)NC2=O)=CC1>>BrC=1C=C2C(N(C(C2=CC1)=O)C(C)C)=O | 5 |
BrC1=CC=C(C(=O)OC[C@]2(OCCC3=CC(=CC=C23)Cl)CO)C=C1>>BrC1=CC=C(C(=O)OC[C@]2(OCCC3=CC(=CC=C23)Cl)C=O)C=C1 | 5 |
O=C1CCC(CC1)C(=O)O.Cl.C1(=CC=CC=C1)N(N)CC(=O)OCC>C(C)(=O)O>C(C)OC(=O)CN1C2=CC=CC=C2C=2CC(CCC12)C(=O)O | 3 |
NC=1N=CC(=NC1C1=NN(C(C(=C1)C)=O)C1=C(C=CC(=C1)C(NC)=O)C)C=1C=NN(C1)C1CCN(CC1)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O.O1CCOCC1.Cl>Cl.Cl.NC=1C(=NC(=CN1)C=1C=NN(C1)C1CCNCC1)C1=NN(C(C(=C1)C)=O)C=1C=C(C(=O)NC)C=CC1C | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:17][CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[C:13](OS(C(F)(F)F)(=O)=O)[CH:14]=2)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C([O-])(=O)C.[K+].B1(B2OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O1.O.P([O-])([O-])([O-])=O.[K+].[K+].[K+].[CH:58]1([C:61]2[N:66]=[CH:65][C:64](Br)=[CH:63][N:62]=2)[CH2:60][CH2:59]1.... | 1 |
[Br:1][C:2]1[CH:3]=[C:4](N)[CH:5]=[CH:6][C:7]=1[Cl:8].N([O-])=O.[Na+].C(N)(=O)C(N)=O.[I-:20].[K+]>OS(O)(=O)=O.O.CCOC(C)=O>[Br:1][C:2]1[CH:3]=[C:4]([I:20])[CH:5]=[CH:6][C:7]=1[Cl:8] | 2 |
C[O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[CH2:9][NH:8][CH2:7][CH2:6]2.[BrH:13]>>[BrH:13].[OH:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][CH:12]=1)[CH2:9][NH:8][CH2:7][CH2:6]2 | 1 |
O1CC1COC1=CC=CC=C1.COC1=C(C=CC=C1)O>O.C([O-])([O-])=O.[K+].[K+].Cl[Pd]Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[Br-]>COC1=C(OCC(COC2=CC=CC=C2)O)C=CC=C1 | 3 |
NC1=CC=CC=C1.ClC1=NC=C(C(=N1)Cl)C(=O)OCC>O.CCN(CC)CC.CCO[H]>ClC1=NC=C(C(=N1)NC1=CC=CC=C1)C(=O)OCC | 3 |
NC1=CC(=NN1)C(=O)O.C1(CCCC1)CC(CC(C(F)(F)F)=O)=O>Cl.C(C)(=O)O>C1(CCCC1)CC1=NC=2N(C(=C1)C(F)(F)F)N=C(C2)C(=O)O | 3 |
C(C)(C)(C)OC(=O)NC(C(=O)OC)O>>C(C)(C)(C)OC(=O)NC(C(N)O)=O | 5 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([O:11][CH2:12][CH3:13])=[O:10])=[CH:4][CH:3]=1.[CH3:14][Si:15]([CH3:32])([CH3:31])[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29]Br.C(=O)([O-])[O-].[K+].[K+].CN(C)P(N(C)C)(N(C)C)=O>O>[CH3:14][Si:15]([CH3:31])([... | 1 |
Br[C:2]1[C:10]2[N:9]3[CH2:11][CH2:12][NH:13][C:14](=[O:15])[C:8]3=[CH:7][C:6]=2[CH:5]=[C:4]([C:16]#[N:17])[CH:3]=1.[C:18]([C:20]1[CH:21]=[C:22](B(O)O)[CH:23]=[CH:24][CH:25]=1)#[N:19]>>[C:18]([C:20]1[CH:25]=[C:24]([C:2]2[C:10]3[N:9]4[CH2:11][CH2:12][NH:13][C:14](=[O:15])[C:8]4=[CH:7][C:6]=3[CH:5]=[C:4]([C:16]#[N:17])[CH... | 1 |
C(C=C)(=O)O.N1C=CC2=CC=CC=C12>C(C)(=O)O>N1C=C(C2=CC=CC=C12)CCC(=O)O | 3 |
ClC=1C=C2C=C(C(NC2=CC1F)=O)[C@@H](C)N[S@](=O)C(C)(C)C>>Cl.N[C@H](C)C=1C(NC2=CC(=C(C=C2C1)Cl)F)=O | 5 |
[NH2:1][C:2]1[S:3][C:4]2[C:15](=[O:16])[CH2:14][CH2:13][CH2:12][C:5]=2[C:6]=1[C:7]([O:9]CC)=[O:8].C(OC(C)C)(C)C>>[NH2:1][C:2]1[S:3][C:4]2[C:15](=[O:16])[CH2:14][CH2:13][CH2:12][C:5]=2[C:6]=1[C:7]([OH:9])=[O:8] | 2 |
BrCCCO.C1CC2CCC(C3=CC=CC1=C23)N2CCC(CC2)N2C(NC3=C2C=CC=C3)=O>>C1CC2CCC(C3=CC=CC1=C23)N2CCC(CC2)N2C(N(C3=C2C=CC=C3)CCCO)=O | 5 |
CC(C1=CC=CC=C1)O>ClCCCl.[Cl-].[Zn+2].[Cl-]>C(C)OC(C)C1=CC=CC=C1 | 3 |
C(C)(C)(C)OC(=O)N1CC(OC2=C1C=C(C(=C2)OCC)Cl)C(=O)O.C(C)OC(=O)C1(CCNCC1)CC1=CC=C(C=C1)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C)(C)(C)OC(=O)N1CC(OC2=C1C=C(C(=C2)OCC2=CC=CC=C2)Cl)C(=O)N2CCC(CC2)(CC2=CC=C(C=C2)F)C(=O)OCC | 3 |
C(=O)C1=CC=C(S1)C1=CC=C(C(=O)O)C=C1.S1C(=CC=C1)CN1C(SCC1=O)=S>>O=C1N(C(SC1=CC1=CC=C(S1)C1=CC=C(C(=O)O)C=C1)=S)CC=1SC=CC1 | 5 |
C(C#C)N.C(C)(C)(C)OC(=O)NC1=C(C=C2C(=N1)C=C(N2COCC[Si](C)(C)C)CN2[C@@](C1=CC=C(C=C1C2=O)F)(C(=O)OC)CC=O)F>O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>FC=1C=C2C(=NC1NC(OC(C)(C)C)=O)C=C(N2COCC[Si](C)(C)C)CN2C(C1=CC(=CC=C1[C@@]21C(N(CC1)CC#C)=O)F)=O | 3 |
Cl.FC1=C(NC2=NC=NC3=CC(=C(C=C23)OC)O)C=C(C(=C1)C)OC(=O)OC.ClC1=NC(=CC(=C1)CO)C>>ClC1=NC(=CC(=C1)COC1=C(C=C2C(=NC=NC2=C1)NC1=C(C=C(C(=C1)OC(=O)OC)C)F)OC)C | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8](=[O:21])[CH:9]([CH3:20])[CH2:10][N:11](C)[C:12](=O)OC(C)(C)C)[CH:5]=[CH:6][CH:7]=1.[H-].[H-].[H-].[H-].[Li+].[Al+3]>C1COCC1.C(OCC)(=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]([OH:21])[CH:9]([CH3:20])[CH2:10][NH:11][CH3:12])[CH:5]=[CH:6][CH:7]=1 | 1 |
CC1=CC=C(C2=CC(=CC=C12)C)N1C(=NN=C1C)S.ClC1=C(C=CC(=C1)S(N)(=O)=O)NC(CCl)=O>>ClC1=C(C=CC(=C1)S(N)(=O)=O)NC(CSC1=NN=C(N1C1=CC=C(C2=CC=C(C=C12)C)C)C)=O | 5 |
NC=1C=C(C=CC1C)NC(C1=CC(=CC=C1)C(C)(C)C#N)=O.ClC1=CC(=NC(=N1)C=1C=NC=CC1)NC1CC1>CN1C(CCC1)=O>C(#N)C(C=1C=C(C(=O)NC2=CC(=C(C=C2)C)NC2=NC(=NC(=C2)NC2CC2)C=2C=NC=CC2)C=CC1)(C)C | 3 |
[CH2:1]([O:3][C:4](=[O:17])[CH2:5][C:6]1[C:14]2[C:9](=[CH:10][CH:11]=[C:12]([O:15][CH3:16])[CH:13]=2)[NH:8][CH:7]=1)[CH3:2].CN(C=O)C.[H-].[Na+].[CH2:25](Br)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>C1COCC1.O.C(OCC)(=O)C>[CH2:1]([O:3][C:4](=[O:17])[CH2:5][C:6]1[C:14]2[C:9](=[CH:10][CH:11]=[C:12]([O:15][CH3:16])[CH:... | 1 |
C(C)OC(CNC1=CC=C(C=C1)NC(=O)[C@H]1[C@@H]([C@@]2([C@@H](N1)CC(C)(C)C)C(NC1=CC(=CC=C12)Cl)=O)C1=C(C(=CC=C1)Cl)F)=O>>ClC1=CC=C2C(=C1)NC([C@@]21[C@@H](N[C@H]([C@@H]1C1=C(C(=CC=C1)Cl)F)C(=O)NC1=CC=C(C=C1)NCC(=O)O)CC(C)(C)C)=O | 5 |
C1=C(C=CC=2C3=CC=C(C=C3C3=CC=CC=C3C12)O)O>ClCCl.c1ccncc1.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)OC1=CC=2C3=CC=CC=C3C3=CC(=CC=C3C2C=C1)OS(=O)(=O)C(F)(F)F)(F)F | 3 |
S1C2=C(C=C1)C(CCC2)=CC(=O)O>N(C)(C)C=O.n1nn(O)c2ccccc12.Cl.CN(CCCN=C=NCC)C.C(O)([O-])=O.[Na+].C(CCC)N>C(CCC)NC(=O)C=C1CCCC=2SC=CC21 | 3 |
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC.C(C)OC(=O)C1=C(C(N(C=C1)CC1=CC=CC=C1)=O)CBr>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].[Na+]>C(C)OC(=O)C1=C(C(N(C=C1)CC1=CC=CC=C1)=O)CN(S(=O)(=O)C1=CC=C(C=C1)C)CC(=O)OC | 3 |
[C:1]([C:3]1[C:8]2[NH:9][C:10]3[CH:11]=[C:12]([C:16]([O:18][CH3:19])=[O:17])[CH:13]=[CH:14][C:15]=3[C:7]=2[C:6](=O)[NH:5][CH:4]=1)#[N:2].P(Cl)(Cl)([Cl:23])=O>O1CCOCC1>[CH3:19][O:18][C:16]([C:12]1[CH:13]=[CH:14][C:15]2[C:7]3[C:6]([Cl:23])=[N:5][CH:4]=[C:3]([C:1]#[N:2])[C:8]=3[NH:9][C:10]=2[CH:11]=1)=[O:17] | 1 |
[CH2:1]([NH:8][C:9](=[O:22])[C@@:10]([NH2:21])(C(OC(C)(C)C)=O)[CH2:11][O:12][CH3:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[NH2:21][C@H:10]([CH2:11][O:12][CH3:13])[C:9]([NH:8][CH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)=[O:22] | 1 |
CI.ClC1=C(C(=CC(=C1)C(F)(F)F)Cl)C1=NN(C(=C1)S)C>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC1=C(C(=CC(=C1)C(F)(F)F)Cl)C1=NN(C(=C1)SC)C | 3 |
CSC=1C=CC=2N(N1)C(=C(N2)C(F)(F)F)CN2C(CC(C2)CCC)=O.ClC=1C=CC(=CC1)C(=O)OO>>CS(=O)C=1C=CC=2N(N1)C(=C(N2)C(F)(F)F)CN2C(CC(C2)CCC)=O | 5 |
FC1=CC=C(CC2=CC(=NN2)C(=O)OCC)C=C1>O.C1CCCO1.Cl.[OH-].[Li+].C>FC1=CC=C(CC2=CC(=NN2)C(=O)O)C=C1 | 3 |
FC1=C(CN2N=C(C3=CC=CC=C23)C2=NC=C(C(=N2)[O-])C(=O)OC)C=CC=C1.[Na+]>CO[H].N>C(N)(=O)C=1C(=NC(=NC1)C1=NN(C2=CC=CC=C12)CC1=C(C=CC=C1)F)[O-].[Na+] | 3 |
C(C1C=C2C(=C(F)C=1)C(=O)N(CC1C=CC(C3C=CN=C4NC(C5C=NN(C)C=5)=NC=34)=CC=1F)N=C2)(C)(C)C.Br[C:41]1[CH:59]=[CH:58][C:44]([CH2:45][NH:46][C:47]([C:49]2[O:50][C:51]([C:54]([CH3:57])([CH3:56])[CH3:55])=[N:52][N:53]=2)=[O:48])=[C:43]([CH3:60])[CH:42]=1.[B:61]1(B2OC(C)(C)C(C)(C)O2)[O:65][C:64]([CH3:67])([CH3:66])[C:63]([CH3:69]... | 2 |
C(Cl)Cl.[Ag:4].[C:5]1([CH3:11])[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1.[CH2:12]([C:14]([CH3:16])=O)[CH3:13].[C:17]([O-:20])(=[O:19])[CH3:18]>C([O-])(=O)CCCCCCCCCCCCCCCCC.[Zn+2].C([O-])(=O)CCCCCCCCCCCCCCCCC>[C:17]([O-:20])(=[O:19])[CH2:18][CH2:13][CH2:12][CH2:14][CH2:16][CH2:13][CH2:12][CH2:14][CH2:16][CH2:7][CH2:6][CH2:5][... | 1 |
COC1=C(C=CC=C1C=C)C>>ClC1(C(C1)C1=C(C(=CC=C1)C)OC)Cl | 5 |
CS(=O)(=O)C1=CC=C(C=C1)C12CCC(CC1)(CC2)NC(OC(C)(C)C)=O>>CS(=O)(=O)C1=CC=C(C=C1)C12CCC(CC1)(CC2)N | 5 |
CC(C)([O-])C.[K+].[Cl:7][C:8]1[C:13]([Cl:14])=[CH:12][CH:11]=[CH:10][C:9]=1[OH:15].[CH2:16]([O:18][C:19](=[O:24])[CH:20]=[C:21](Cl)[CH3:22])[CH3:17]>O1CCCC1>[CH2:16]([O:18][C:19](=[O:24])[CH:20]=[C:21]([O:15][C:9]1[CH:10]=[CH:11][CH:12]=[C:13]([Cl:14])[C:8]=1[Cl:7])[CH3:22])[CH3:17] | 1 |
[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=2[CH:21]=NC(C)(C)C)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Cl.C(Cl)Cl.[OH2:31]>O1CCCC1>[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=2[CH:21]=[O:31... | 1 |
[F:1][C:2]([F:10])([F:9])[C:3]1([C:6](O)=[O:7])[CH2:5][CH2:4]1.CN([C:14]([O:18][N:19]1N=NC2C=CC=N[C:20]1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(N(CC)CC)C.Cl.CNOC>C(#N)C.CCOC(C)=O>[CH3:14][O:18][N:19]([CH3:20])[C:6]([C:3]1([C:2]([F:10])([F:9])[F:1])[CH2:5][CH2:4]1)=[O:7] | 2 |
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