smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C[Si](C)(C)Cl.CC1=CC=NC=2CCCCC12>C1CCCO1.Cl.C(CCC)[Li]>CC1=CC=NC=2\C(\CCCC12)=C(\C)/C1=CC=C(C=C1)C | 3 |
[NH2:1][CH:2]([CH2:12][C:13]1[O:14][C:15]([C:18]([F:21])([F:20])[F:19])=[CH:16][CH:17]=1)[CH:3]([C:5]1[CH:10]=[CH:9][C:8]([F:11])=[CH:7][CH:6]=1)[OH:4].[F:22][C:23]1[C:32]2[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=2)[C:26]([C:33](O)=[O:34])=[CH:25][CH:24]=1.Cl.C(N=C=NCCCN(C)C)C.ON1C2C=CC=CC=2N=N1>C(#N)C.O>[F:22][C:23]1[C:3... | 1 |
COC1=NC=C(C=C1)B(O)O>ClCCl.C[N+]1(CCOCC1)[O-]>OC=1C=CC(=NC1)OC | 3 |
[CH3:1][O:2][C:3]1[CH:12]=[CH:11][CH:10]=[C:9]2[C:4]=1[CH2:5][CH2:6][CH2:7][C@H:8]2[NH:13][C@@H](C1C=CC=CC=1)CO.CN.I(O)(=O)(=O)=O>CO>[CH3:1][O:2][C:3]1[CH:12]=[CH:11][CH:10]=[C:9]2[C:4]=1[CH2:5][CH2:6][CH2:7][C@H:8]2[NH2:13] | 2 |
C(OC)(OC)OC.ClC1=C(C(=O)O)C=CC=N1>>ClC1=NC=CC=C1C(=O)OC | 5 |
[S:1]1[CH2:6][CH:5]=[C:4]([C:7]2[NH:24][C:10]3[N:11]=[CH:12][N:13]=[C:14]([C:15]4[C:16]([CH3:23])=[C:17]([NH2:22])[CH:18]=[C:19]([F:21])[CH:20]=4)[C:9]=3[CH:8]=2)[CH2:3][CH2:2]1.CN(C)[C:27]1[CH:35]=[CH:34][C:30]([C:31](Cl)=[O:32])=[CH:29][CH:28]=1.[C:37](C1C=CC=CC=1C(Cl)=O)([CH3:40])([CH3:39])[CH3:38]>>[C:37]([C:27]1[C... | 1 |
[OH:1][C:2]1([CH:8]([C:24]2[CH:29]=[CH:28][C:27]([OH:30])=[C:26]([O:31][C:32]([F:35])([F:34])[F:33])[CH:25]=2)[C:9]([N:11]2[CH2:16][CH2:15][N:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13][CH2:12]2)=[O:10])[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.IC.[C:38](=O)([O-])[O-].[K+].[K+].O>CN(C=O)C>[OH:1][C:2... | 1 |
[Li]CCCC.C([Mg]Cl)CCC.[CH2:12]([N:14]([CH2:24][CH3:25])[C:15](=[O:23])[C:16]1[CH:21]=[CH:20][C:19](Br)=[CH:18][CH:17]=1)[CH3:13].[N+:26]([C:29]1[CH:30]=[C:31]([CH:34]=[CH:35][CH:36]=1)[CH:32]=[O:33])([O-:28])=[O:27].Cl>C1COCC1.O.CN1CCCN(C)C1=O>[CH2:12]([N:14]([CH2:24][CH3:25])[C:15](=[O:23])[C:16]1[CH:21]=[CH:20][C:19]... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:14]2[CH:15]=[C:16]([N+:19]([O-:21])=[O:20])[CH:17]=[CH:18][C:13]=2[NH:12][C:11](=O)[CH:10]([CH3:23])[N:9]=1.P12(SP3(SP(SP(S3)(S1)=S)(=S)S2)=S)=[S:25].C(N(CC)CC)C>O1CCOCC1>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:14]2[CH:15]=[C:16]([N+:19]([O-:21])=[O:20])... | 1 |
BrC1=CC=C(C=C1)O.CS(=O)(=O)OC[C@@H]1CN(CC1)C(=O)OC(C)(C)C>CC#N.N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC=C(OC[C@@H]2CN(CC2)C(=O)OC(C)(C)C)C=C1 | 3 |
[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:11])[C:5]2=O.[NH2:13][C:14]1[CH:15]=[C:16]2[C:20](=[CH:21][CH:22]=1)[NH:19][N:18]=[CH:17]2>O>[NH:19]1[C:20]2[C:16](=[CH:15][C:14]([N:13]=[C:5]3[C:4]4[C:8](=[CH:9][CH:10]=[C:2]([F:1])[CH:3]=4)[NH:7][C:6]3=[O:11])=[CH:22][CH:21]=2)[CH:17]=[N:18]1 | 1 |
CS(O[CH2:6][CH2:7][C@H:8]1[C:13]2[CH:14]=[CH:15][C:16]([Br:18])=[CH:17][C:12]=2[CH2:11][CH2:10][O:9]1)(=O)=O.[C:19]([C:21]1[CH:36]=[CH:35][C:24]2[C:25]([N:28]3[CH2:33][CH2:32][NH:31][C@H:30]([CH3:34])[CH2:29]3)=[CH:26][S:27][C:23]=2[CH:22]=1)#[N:20]>>[Br:18][C:16]1[CH:15]=[CH:14][C:13]2[C@H:8]([CH2:7][CH2:6][N:31]3[CH2... | 1 |
N(C1=CC=CC=C1)CC=1C(=NC(=NC1)Cl)N1CC(CC1)CNC(OC(C)(C)C)=O.CC1(OB(OC1(C)C)C=1C=CC(=C(C#N)C1)C(F)(F)F)C>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>N(C1=CC=CC=C1)CC=1C(=NC(=NC1)C1=CC(=C(C=C1)C... | 3 |
NC(C(CCC(=O)OC)N1C(C2=CC=CC(=C2C1)OCC1=CC=C(C=C1)CBr)=O)=O>O.CCO[H].C(C)(=O)OCC.[N-]=[N+]=[N-].[Na+]>COC(CCC(C(N)=O)N1C(C2=CC=CC(=C2C1)OCC1=CC=C(C=C1)CN=[N+]=[N-])=O)=O | 3 |
O1C=CC=C1.C1(=CC=CC=C1)N1C(C=CC1=O)=O>CC#N>C1(=CC=CC=C1)N1C(C2C=CC(C1=O)O2)=O | 3 |
C(C1=CC=CC=C1)N1[C@@H](CCC1)COC=1C=C2COC(C2=CC1)=O>ClS(Cl)=O.CCO[H].C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)N1[C@@H](CCC1)COC1=CC(=C(C(=O)OCC)C=C1)CCl | 3 |
Cl[C:2]1C(O)=[C:4](NS(C2C=C(C=CC=2)C(N(CC)CC)=O)(=O)=O)[CH:5]=[N:6][CH:7]=1.[Cl:26][C:27]1[CH:28]=[C:29]([CH:33]=[CH:34][C:35]=1[S:36](=[O:47])(=[O:46])[NH:37][C:38]1[N:39]=[N:40][C:41]([Cl:45])=[CH:42][C:43]=1[OH:44])[C:30]([OH:32])=O.ClC1C(O)=C(NS(C2C=C(C=CC=2)C(O)=O)(=O)=O)C=NC=1>>[Cl:26][C:27]1[CH:28]=[C:29]([CH:33... | 2 |
FC(C1=CC(=NC=C1)NC(OC1=CC=CC=C1)=O)(F)F.NC=1C=C(CNC=2C(=NNC2)C(=O)N)C=CC1>C1CCCO1.CCN(CC)CC>FC(C1=CC(=NC=C1)NC(NC=1C=C(CNC=2C(=NNC2)C(=O)N)C=CC1)=O)(F)F | 3 |
C(C1=CC=CC=C1)N1CC(C(C(C1)C)N(C)C)C>CO[H].O.O.[Pd].[HH]>CN(C1C(CNCC1C)C)C | 3 |
[CH3:1][S:2][C:3]1[S:4][C:5]([CH:8]=O)=[CH:6][CH:7]=1.[C:10]1([CH2:16][CH2:17][CH2:18][NH:19][S:20]([CH2:23][C:24]#[N:25])(=[O:22])=[O:21])[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1>>[CH3:1][S:2][C:3]1[S:4][C:5](/[CH:8]=[C:23](/[S:20]([NH:19][CH2:18][CH2:17][CH2:16][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)(=[O:22])=... | 1 |
[CH3:1][C:2]1[CH:3]=[C:4]([NH:8][C:9]2[S:10][CH:11]=[C:12]([C:14]3[CH:19]=[CH:18][N:17]=[CH:16][CH:15]=3)[N:13]=2)[CH:5]=[CH:6][CH:7]=1.[CH3:20][OH:21].C(Cl)Cl>>[CH3:1][C:2]1[CH:3]=[C:4]([NH:8][C:9]2[S:10][C:11]([CH2:20][OH:21])=[C:12]([C:14]3[CH:19]=[CH:18][N:17]=[CH:16][CH:15]=3)[N:13]=2)[CH:5]=[CH:6][CH:7]=1 | 2 |
[CH2:1]([O:3][C:4](=[O:28])[C:5]1[CH:10]=[C:9]([N+:11]([O-])=O)[C:8]([NH:14]CC2C=CC=CC=2)=[CH:7][C:6]=1[O:22][CH2:23][CH2:24][N:25]([CH3:27])[CH3:26])[CH3:2]>[Pd].C1COCC1.CO>[CH2:1]([O:3][C:4](=[O:28])[C:5]1[CH:10]=[C:9]([NH2:11])[C:8]([NH2:14])=[CH:7][C:6]=1[O:22][CH2:23][CH2:24][N:25]([CH3:27])[CH3:26])[CH3:2] | 1 |
C(C)(=O)O[C@H](CBr)CC1=C(C=CC(=C1)F)O>CO[H].Cl>BrC[C@H](CC1=C(C=CC(=C1)F)O)O | 3 |
[O:1]1[C:6]2[CH:7]=[CH:8][CH:9]=[C:10]([N:11]3[CH2:16][CH2:15][N:14]([CH2:17][CH2:18][C:19]4[C:27]5[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=5)[CH2:21][CH:20]=4)[CH2:13][CH2:12]3)[C:5]=2[O:4][CH2:3][CH2:2]1.Cl.C1(CC(O)=[O:40])C2C(=CC=CC=2)CC=1>>[O:1]1[C:6]2[CH:7]=[CH:8][CH:9]=[C:10]([N:11]3[CH2:12][CH2:13][N:14]([C:17](=[O... | 1 |
[H-].[Na+].[OH:3][CH2:4][C:5]1[C:10]([CH3:11])=[C:9]([S:12][CH2:13][CH2:14][CH2:15][CH2:16][SH:17])[CH:8]=[CH:7][N:6]=1.Cl[CH2:19][CH2:20][N:21]1[C:25]([N+:26]([O-:28])=[O:27])=[CH:24][N:23]=[C:22]1[CH3:29]>CN(C=O)C.C(O)(=O)C>[OH:3][CH2:4][C:5]1[C:10]([CH3:11])=[C:9]([S:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH2:19]... | 1 |
ClC1=NN=C(C2=CC=CC=C12)Cl.C[C@@H]1CN(CCN1)C(=O)OC(C)(C)C>>ClC1=NN=C(C2=CC=CC=C12)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)C | 5 |
ClC=1C=C(C=CC1)[C@H]([C@@H](C1=CC=C(C=C1)Cl)NS(=O)(=O)\C=C\C1=CC=CC=C1)C=C>ClCCl.ClCCCl.C(C1=CC=CC=C1)=[Ru](Cl)(Cl)(P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)P(C1CCCCC1)(C1CCCCC1)C1CCCCC1>ClC=1C=C(C=CC1)[C@@H]1[C@H](NSC=C1)C1=CC=C(C=C1)Cl | 3 |
NC1=NC=2C=CC=CC2C2=C1N=C(N2CC2(CCC2)O)CCOC>CO[H].ClCCl.Cl.B(Br)(Br)Br>NC1=NC=2C=CC=CC2C2=C1N=C(N2CC2(CCC2)O)CCO | 3 |
Br[C:2]1[C:9]([F:10])=[C:8]([F:11])[C:5]([C:6]#[N:7])=[C:4]([F:12])[C:3]=1[F:13].[F:14][C:15]([F:30])([F:29])[C:16]1[CH:17]=[C:18](B(O)O)[CH:19]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:21]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(C)C=CC=CC=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... | 2 |
O=C1N(C=CC12CCN(CC2)C(=O)OC(C)(C)C)C=2COC(C2)=O>>O=C1C=C(CO1)N1C(C2(C=C1)CCNCC2)=O | 5 |
BrC1=CC=C(C=C1)N1CCC(CC1)CO>CCN(CC)CC.C(C)(=O)OCC.CS(=O)C.S(=O)(=O)=O.N1=CC=CC=C1>N1(CCNCC1)CC1CCN(CC1)C1=CC=C(C=C1)C1C(NC(CC1)=O)=O | 3 |
NCC=1C(NC(=CC1C)C)=O.C(C)OC(=O)N(C1=C(C(=CS1)C(=O)O)C)CC>N(C)(C)C=O.CN1CCOCC1.CCN=C=NCCCN(C)C.ON1N=NC2=C1N=CC=C2>CC1=C(C(NC(=C1)C)=O)CNC(=O)C=1C(=C(SC1)N(C(OCC)=O)CC)C | 3 |
C(C(=O)[O-])(=O)[O-].C1OCC12C[NH2+]C2.C2OCC21C[NH2+]C1.ClC1=CC(=C(C=N1)C=1C=NC=C(C1)OC)N>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>COC=1C=C(C=NC1)C=1C=NC(=CC1... | 3 |
[CH2:1]([O:3][C:4]([CH2:6][N:7]1[CH2:18][CH2:17][NH:16][CH2:15][CH2:14][N:13]([CH2:19][C:20]([O:22][CH2:23][CH3:24])=[O:21])[CH2:12][CH2:11][N:10]([CH2:25][C:26]([O:28][CH2:29][CH3:30])=[O:27])[CH2:9][CH2:8]1)=[O:5])[CH3:2].[C:31]1([CH2:37][CH2:38][N:39]([CH2:44][CH:45]2[CH2:47][O:46]2)[S:40]([CH3:43])(=[O:42])=[O:41])... | 1 |
C(C(C)C)N.COC(C1=CC(=C(C=C1)C(=O)Cl)[N+](=O)[O-])=O>>COC(C1=CC(=C(C(=O)NCC(C)C)C=C1)[N+](=O)[O-])=O | 5 |
C(OC([N:11]1[CH2:16][CH2:15][CH:14]([CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][C@H:23]([NH:29][C@@H:30]2[C:36](=[O:37])[N:35]([CH2:38][C:39]([O:41]C(C)(C)C)=[O:40])[C:34]3[CH:46]=[CH:47][CH:48]=[CH:49][C:33]=3[S:32][CH2:31]2)[C:24]([O:26]CC)=[O:25])[CH2:13][CH2:12]1)=O)C1C=CC=CC=1.C(O)(=O)C.Br.C(OCC)C>C(O)(=O)C>[... | 1 |
COC(C(=O)OC)=O.CSC1=CC=C(C=C1)C(C)=O>C1(=CC=CC=C1)C.Cl.C(C)(=O)OCC.C[O-].[Na+].CCCCCC>O\C(\C(=O)OC)=C/C(C1=CC=C(C=C1)SC)=O | 3 |
CC1(O[C@@H]2[C@@H](COC(C2)O)O1)C>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>OC[C@@H]1[C@@H](OC(O1)(C)C)CCO | 3 |
ClC1=CC=C(C=C1)C(C)=O.BrC(C(=O)OCC)(F)F>C1CCCO1.Cl.[In]>ClC1=CC=C(C=C1)C(C(C(=O)OCC)(F)F)(C)O | 3 |
[Br:1][C:2]1[CH:14]=[CH:13][C:12]2[C:11]3[C:6](=[CH:7][C:8]([Br:15])=[CH:9][CH:10]=3)[CH2:5][C:4]=2[CH:3]=1.[C:16]1(C)[CH:21]=CC=C[CH:17]=1.[OH-].[Na+].Br[CH2:26][C:27]#[CH:28]>[Cl-].C([N+](CCCC)(CCCC)CCCC)CCC.CS(C)=O>[Br:1][C:2]1[CH:14]=[CH:13][C:12]2[C:11]3[C:6](=[CH:7][C:8]([Br:15])=[CH:9][CH:10]=3)[C:5]([CH2:28][C:... | 2 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:20]1(=[O:30])[NH:24][C:23](=[O:25])[C:22]2=[CH:26][CH:27]=[CH:28][CH:29]=[C:21]12.[C:31]([NH:39][C:40]1[C:41]2[N:42]=[CH:43][N:44]([C:53]=2[N:54]=[CH:55][N:56]=1)[C@@H:45]1[O:52][C@H:49]([CH2:50][OH:51])[C@@H:47]([OH:48])[CH2:46]1)(=[O:38])[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][... | 1 |
C(C(C)C)[Al](CC(C)C)CC(C)C.BrC1=C(C(OC=C1)=O)O>C1(=CC=CC=C1)C.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].OC(=O)CC(O)(CC(O)=O)C(O)=O>OC=1C(OC=CC1CC(C)C)=O | 3 |
C(O[CH:4](OCC)[CH2:5][S:6][C:7]1[CH:16]=[CH:15][CH:14]=[CH:13][C:8]=1[C:9]([O:11][CH3:12])=[O:10])C>ClC1C=CC=CC=1>[S:6]1[CH:5]=[CH:4][C:16]2[CH:15]=[CH:14][CH:13]=[C:8]([C:9]([O:11][CH3:12])=[O:10])[C:7]1=2 | 2 |
BrC1=CC=C2C3(C(NC2=C1)=O)CCC(CC3)=O>C1CCCO1.C[Li]>BrC1=CC=C2C3(C(NC2=C1)=O)CCC(CC3)(C)O | 3 |
ON1C(N2[C@@H](C3=C([C@@H]1C2)C=NN3C)/C(/NC)=N/OCC(NCCNC(OC(C)(C)C)=O)=O)=O>c1ccncc1.S(=O)(=O)=O.N1=CC=CC=C1>S(=O)(=O)(ON1C(N2[C@@H](C3=C([C@@H]1C2)C=NN3C)/C(/NC)=N/OCC(=O)NCCNC(=O)OC(C)(C)C)=O)O | 3 |
[C:1]([O:12]C)(=O)[C:2]1[C:3](=[CH:7][CH:8]=[CH:9][CH:10]=1)[C:4]([O-:6])=O.C(NC(C)C)(C)C.F[P-](F)(F)(F)(F)F.N1(O[P+](N2CCCC2)(N2CCCC2)N2CCCC2)C2C=CC=CC=2N=N1.Cl.[NH2:55][C@H:56]1[CH2:61][CH2:60][CH2:59][CH2:58][C@H:57]1[OH:62].C(N(CC)CC)C.[OH-].[Na+]>O1CCCC1.C1(C)C=CC(S(O)(=O)=O)=CC=1.O>[OH:62][C@H:57]1[CH2:58][CH2:59... | 1 |
OC1=CC=C(C#N)C=C1.BrCC(C)C>N(C)(C)C=O.O.O(C(C)(C)C)C.C([O-])([O-])=O.[K+].[K+].[I-].[K+]>C(C(C)C)OC1=CC=C(C#N)C=C1 | 3 |
CC(OC([N:8]1[CH2:13][CH2:12][C:11]2([C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[C:15](=[O:16])[CH2:14]2)[CH2:10][CH2:9]1)=O)(C)C.FC(F)(F)C(O)=O>>[NH:8]1[CH2:13][CH2:12][C:11]2([C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[C:15](=[O:16])[CH2:14]2)[CH2:10][CH2:9]1 | 1 |
[F:1][C@H:2]1[CH2:19][C@@:17]2([CH3:18])[C@@H:13]([CH2:14][CH2:15][C:16]2=[O:20])[C@H:12]2[C@H:3]1[C:4]1[CH:5]=[CH:6][C:7]([OH:27])=[CH:8][C:9]=1[CH2:10][C@H:11]2[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]I.[NH:28]1[CH2:32][CH2:31][CH2:30][CH2:29]1.C(=O)(O)[O-].[Na+]>CN(C)C=O>[F:1][C@H:2]1[CH2:19][C@@:17]2([CH3:18])[C@@H:... | 1 |
[C:1]1([C:7]2N=[CH:9][O:10][CH:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C1(C#[C:19][C:20]([O:22][CH2:23][CH3:24])=[O:21])C=CC=CC=1>C(OCC)(=O)C>[CH2:23]([O:22][C:20]([C:19]1[C:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[CH:11][O:10][CH:9]=1)=[O:21])[CH3:24] | 1 |
[CH2:1]([C@@:4]1([C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=2)[O:9][C:8](=[O:10])[N:7]([C@H:11]([C:13]2[CH:18]=[CH:17][C:16](Br)=[CH:15][CH:14]=2)[CH3:12])[CH2:6][CH2:5]1)[CH:2]=[CH2:3].[CH:27]1(B(O)O)[CH2:29][CH2:28]1.C1(P(C2CCCCC2)C2CCCCC2)CCCCC1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>CCOC(C)=O.CC([O-])=O.CC([O-... | 1 |
[N+:1]([C:4]1[CH:9]=[CH:8][N+:7]([O-])=[C:6]2[NH:11][CH:12]=[CH:13][C:5]=12)([O-])=O>C(O)(=O)C.[Fe]>[NH2:1][C:4]1[CH:9]=[CH:8][N:7]=[C:6]2[NH:11][CH:12]=[CH:13][C:5]=12 | 1 |
[C:1]([O:5][C:6]([NH:8][C@@H:9]1[C:23](=[O:24])[N:22]2[CH2:25][C@H:26]([O:28][C:29]3[N:30]=[C:31]4[C:36](=[C:37]5[C:42]=3[CH:41]=[CH:40][CH:39]=[CH:38]5)[CH:35]=[CH:34][CH:33]=[CH:32]4)[CH2:27][C@H:21]2[C:20](=[O:43])[NH:19][C@:18]2([C:45]([O:47][CH2:48][CH3:49])=[O:46])[CH2:44][C@H:17]2[CH:16]=[CH:15][CH2:14][CH2:13][... | 1 |
FC1(CC(C1)OC=1C2=C(C(=NC1)C(F)(F)F)C1(CC2)OCCO1)F>BrN1C(CCC1=O)=O.ClCCCl.C(O)([O-])=O.[Na+].CC(C)(C#N)/N=N/C(C)(C)C#N>BrC1CC2(C=3C(=NC=C(C31)OC3CC(C3)(F)F)C(F)(F)F)OCCO2 | 3 |
[NH2:1][CH2:2][CH2:3][CH2:4][N:5]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][N:8]=1)[CH3:6].CS[C:15]1[NH:20][C:19](=[O:21])[C:18]([CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=2[Cl:29])=[CH:17][N:16]=1>N1C=CC=CC=1>[CH3:6][N:5]([CH2:4][CH2:3][CH2:2][NH:1][C:15]1[NH:20][C:19](=[O:21])[C:18]([CH2:22][C:23]2[CH:28]=[CH:27][... | 1 |
F[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N+:8]([O-:10])=[O:9].[Cl:11][C:12]1[CH:13]=[C:14]2[C:18](=[CH:19][CH:20]=1)[NH:17][CH2:16][CH2:15]2.C(Cl)(Cl)Cl>O>[Cl:11][C:12]1[CH:13]=[C:14]2[C:18](=[CH:19][CH:20]=1)[N:17]([C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N+:8]([O-:10])=[O:9])[CH2:16][CH2:15]2 | 1 |
BrC(C)C1=C(C=NC2=CC=CC=C12)C(=O)OCC>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])C(C)C1=C(C=NC2=CC=CC=C12)C(=O)OCC | 3 |
C(#N)C1=NC=CC=C1C>C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O.ClC1=CC=CC=C1.S(=O)(=O)(Cl)Cl>C(#N)C1=NC=CC=C1CCl | 3 |
BrC=1C=C(C(=NC1)C(=O)OC)C>CO[H].[Na+].[BH4-]>BrC=1C=C(C(=NC1)CO)C | 3 |
NCCO[CH2:5][O:6][CH2:7][CH2:8]N.[NH2:10][CH2:11][CH2:12]COCCOCCCN.[NH2:22][CH2:23]CCOCCCCOCCN.NCCCOCCOCCOCCCCN.NCCCOCCOCCOCCOCCCN.NCCCOCCCCCCCCCCCCOCCCN.NCCCOCCCCOCCCN.NCCCOCCCCCCOCCCN.NCCCOCC(C)(C)COCCCN>>[NH2:22][CH2:23][CH2:8][CH2:7][O:6][CH2:5][CH2:12][CH2:11][NH2:10] | 1 |
Br[C:2]1[CH:25]=[CH:24][C:5]2[N:6]([C:20]([CH3:23])([CH3:22])[CH3:21])[C:7]([C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=3[C:15]3[N:19]=[CH:18][NH:17][N:16]=3)=[N:8][C:4]=2[CH:3]=1.[NH2:26][C:27]1[N:32]=[CH:31][C:30](B2OC(C)(C)C(C)(C)O2)=[CH:29][N:28]=1.C([O-])([O-])=O.[Na+].[Na+]>CN(C=O)C.CCOC(C)=O.CC(P(C(C)(C)C)C1C=CC(... | 1 |
N1(CC(CC(C1)C(=O)OC)C(=O)OC)C(=O)OCC1=CC=CC=C1>O.CO[H].O[Li].O>C(C1=CC=CC=C1)OC(=O)N1CC(CC(C1)C(=O)OC)C(=O)O | 3 |
C(C(C)C)N.ClC1=NC=CC(=N1)C(F)(F)F>ClCCl>CC(CNC1=NC=CC(=N1)C(F)(F)F)C | 3 |
C(C)(C)(C)OC(=O)NC=1SC=C(N1)CCN(C(OC(C)(C)C)=O)C1=CC=C(C=C1)NC(=O)C1=C(CCCC1)C1=CC=C(C=C1)C(F)(F)F>>NC=1SC=C(N1)CCNC1=CC=C(C=C1)NC(=O)C1=C(CCCC1)C1=CC=C(C=C1)C(F)(F)F | 5 |
[Br:1][CH2:2][C:3](Br)=[O:4].[NH2:6][C:7]1[CH:20]=[CH:19][CH:18]=[CH:17][C:8]=1[C:9]([C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[O:10].O>ClCCl>[Br:1][CH2:2][C:3]([NH:6][C:7]1[CH:20]=[CH:19][CH:18]=[CH:17][C:8]=1[C:9]([C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=[O:10])=[O:4] | 1 |
C(C)(C)(C)OC(NCCC(C(N1CCN(CC1)C1=NC=NC2=CC=CC=C12)=O)CC1=CC=C(C=C1)C)=O>ClCCl.Cl.O1CCOCC1>Cl.Cl.NCCC(C(=O)N1CCN(CC1)C1=NC=NC2=CC=CC=C12)CC1=CC=C(C=C1)C | 3 |
BrCCCCBr.CC1(OC[C@@H](O1)CO)C>>BrCCCCOC[C@@H]1OC(OC1)(C)C | 5 |
OS(O)(=O)=O.[CH3:6][C:7]1[C:13]([OH:14])=[CH:12][CH:11]=[CH:10][C:8]=1[OH:9].C[O:16][C:17](=O)[CH2:18][C:19](=O)[C:20]1[CH:25]=[CH:24][C:23]([F:26])=[CH:22][CH:21]=1>O>[F:26][C:23]1[CH:22]=[CH:21][C:20]([C:19]2[C:10]3[C:8](=[C:7]([CH3:6])[C:13]([OH:14])=[CH:12][CH:11]=3)[O:9][C:17](=[O:16])[CH:18]=2)=[CH:25][CH:24]=1 | 1 |
BrC1=C(C(=O)OC)C=C(C=C1)C>C1(=CC=CC=C1)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.CC(C)(C)[O-].[Na+].C(C)(C)[Si](S)(C(C)C)C(C)C.C1(=CC=CC=C1)P(C1=C(C=CC=C1)OC1=C(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1>COC(C1=C(C=CC(=C1)C)S[Si](C(C)C)(C(C)C)C(C)C)=O | 3 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)SC1CN2CCC1CC2>Cl.C(C)(=O)OCC.O1CCOCC1>Cl.O(C1=CC=CC=C1)C1=CC=C(C=C1)SC1CN2CCC1CC2 | 3 |
C(C)C1=C(C=CC=C1C(=O)OC)C1=CC=C(C=C1)OC>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C)C1=C(C=CC=C1CO)C1=CC=C(C=C1)OC | 3 |
[C-]#N.[Zn+2].[C-]#N.ClC=1C(=C2C(=NC1)N(C(=C2)I)S(=O)(=O)C2=CC=C(C)C=C2)C2=CN=C(S2)C2(CCC2)OCOC>CN1C(CCC1)=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC=1C(=C2C(=NC1)N(C(=C2)C#N)S(=O)(=O)C2=CC=C(C)C=C2)C2=CN=C(S2)C2(CCC2)OCOC | 3 |
[N+:1]([C:4]1[S:8][C:7]([C:9]([OH:11])=O)=[CH:6][CH:5]=1)([O-:3])=[O:2].[NH4+].[Cl-].C1C=CC2N(O)N=[N:20]C=2C=1.C(Cl)CCl.CCN(C(C)C)C(C)C>CN(C=O)C>[N+:1]([C:4]1[S:8][C:7]([C:9]([NH2:20])=[O:11])=[CH:6][CH:5]=1)([O-:3])=[O:2] | 1 |
C(C)C1=C(NC=2CC(CC(C12)=O)(C)C)C(=O)OCC>O.C1CCCO1.[Na+].[BH4-].B(F)(F)F.CCOCC>C(C)C1=C(NC=2CC(CCC12)(C)C)C(=O)OCC | 3 |
B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C>O1CCOCC1.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+]>CC1(CC(=CCC1C(=O)OCC)B1OC(C(O1)(C)C)(C)C)C | 3 |
[CH3:1][N:2]([CH3:17])[C:3]1([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=2)[CH2:8][CH2:7][C:6](=[O:9])[CH2:5][CH2:4]1.[BH4-].[Na+]>C(O)(C)C>[CH3:1][N:2]([CH3:17])[C:3]1([C:10]2[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=2)[CH2:8][CH2:7][CH:6]([OH:9])[CH2:5][CH2:4]1 | 1 |
ClC=1C=C(C=CC1Cl)C1C(OCC1)=O>C(C)(=O)O.Br>BrCCC(C(=O)O)C1=CC(=C(C=C1)Cl)Cl | 3 |
COC(CC(CC(=O)OC)=O)=O.FC(C#N)(F)F>CC(C)(C)[O-].[K+].C1CCCO1>COC(=O)C1=C(NC(C=C1O)=O)C(F)(F)F | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C(=O)C1C(OC(OC1=O)(C)C)=O.N1(N=CN=C1)C1=C2C(=NNC2=CC=C1)N>CC#N.Cl>O=C1NC=2N(N=C3C=CC=C(C23)N2N=CN=C2)C(=C1)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
CI.BrC1=CC(=C(C(=O)O)C(=C1)C)C>>BrC1=CC(=C(C(=O)OC)C(=C1)C)C | 5 |
ClC=1C=CC2=C(N=C(S2)COC=2C=C(C#N)C=CN2)C1>S(O)(O)(=O)=O>ClC=1C=CC2=C(N=C(S2)COC=2C=C(C(=O)N)C=CN2)C1 | 3 |
[N:1]1[CH:2]=[CH:3][N:4]2[CH:9]=[C:8]([C:10]([OH:12])=O)[CH:7]=[CH:6][C:5]=12.[CH2:13]1[C@H:22]2[C@H:17]([CH2:18][CH2:19][C:20]3[CH:26]=[CH:25][CH:24]=[CH:23][C:21]=32)[NH:16][CH2:15][CH2:14]1.F[P-](F)(F)(F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2N=CC=CC=2N=N1>>[CH2:13]1[C@H:22]2[C@H:17]([CH2:18][CH2:19][C:20]3[CH:26]=[CH:25][CH:... | 1 |
CS(=O)(=O)Cl.[Si](C)(C)(C(C)(C)C)O[C@@H]1CN(CC1)C[C@@H](O)C1=CC(=CC=C1)OC(F)(F)F>ClCCl.CCN(CC)CC>[Si](C)(C)(C(C)(C)C)O[C@@H]1CN(CC1)C[C@@H](NCC)C1=CC(=CC=C1)OC(F)(F)F | 3 |
[OH:1][CH2:2][CH2:3][N:4](CCO)[C:5]1[CH:10]=[CH:9][C:8]([OH:11])=[C:7]([N+:12]([O-])=O)[CH:6]=1.OCCNC1C=CC(O)=C([N+]([O-])=O)C=1.C1OC1.C.NC1C=CC(O)=C([N+]([O-])=O)C=1>COCCOC.O>[OH:1][CH2:2][CH2:3][NH:4][C:5]1[CH:10]=[CH:9][C:8]([OH:11])=[C:7]([NH2:12])[CH:6]=1 | 1 |
ClC1=CC=C(S1)S(=O)(=O)N.ClC=1C(=NC(=C(C1)C=1OC(=CN1)CC)NC)N1CCC(CC1)C(=O)O>>ClC=1C(=NC(=C(C1)C=1OC(=CN1)CC)NC)N1CCC(CC1)C(=O)NS(=O)(=O)C=1SC(=CC1)Cl | 5 |
C1(C2C(CN3CCN(CC4C=C([Cl:32])C=C(Cl)C=4)CC3)=CC(F)=C(C=2)C(OC(C)(C)C)=O)CC1.[CH:34]1([C:37]2[C:38]([CH2:51][N:52]3[CH2:57][CH2:56][N:55]([S:58]([C:61]4[CH:66]=[C:65]([Cl:67])[CH:64]=[C:63]([Cl:68])[CH:62]=4)(=[O:60])=[O:59])[CH2:54][CH2:53]3)=[CH:39][C:40]([F:50])=[C:41]([CH:49]=2)[C:42]([O:44]C(C)(C)C)=[O:43])[CH2:36]... | 2 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([NH:10][CH2:11][CH2:12][C:13]3[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][CH:14]=3)=[CH:9][C:4]=2[O:3][CH2:2]1.C(OC([NH:30][CH:31]([C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][C:36]=1[O:41][CH3:42])[C:32](O)=[O:33])=O)(C)(C)C>>[NH2:30][CH:31]([C:35]1[CH:40]=[CH:39][CH:38]=[CH:37]... | 2 |
C(C1=CC=CC=C1)Br.CON(C(C1=CC(=NC(=C1)C)C)=O)C>C1CCCO1.C(CCC)[Li]>CC1=NC(=CC(=C1)C(CC1=CC=CC=C1)=O)C | 3 |
[OH:1][C:2]1[C:3]([OH:13])=[C:4]2[C:9](=[O:10])[NH:8][C:6](=[O:7])[C:5]2=[CH:11][CH:12]=1.[C:14]1([C:20]([C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)(Cl)Cl)[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>>[C:14]1([C:20]2([C:23]3[CH:24]=[CH:25][CH:26]=[CH:27][CH:28]=3)[O:1][C:2]3[C:3](=[C:4]4[C:9](=[O:10])[NH:8][C:6](=[O:7])... | 1 |
[C:1]([CH:4]1[CH2:9][CH2:8][CH:7]([NH:10][C:11](=[O:20])[O:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH2:6][CH2:5]1)(=[S:3])[NH2:2].[Cl:21][CH2:22][C:23](=O)[CH2:24]Cl.[O-]S([O-])(=O)=O.[Mg+2]>CC(C)=O.O>[Cl:21][CH2:22][C:23]1[N:2]=[C:1]([CH:4]2[CH2:5][CH2:6][CH:7]([NH:10][C:11](=[O:20])[O:12][CH2:13][C... | 2 |
C(OCC[Si](C)(C)C)Cl.FC1=C(CN2C=NC=3NC(NC(C23)=O)=O)C=CC=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC1=C(CN2C=NC=3N(C(NC(C23)=O)=O)COCC[Si](C)(C)C)C=CC=C1 | 3 |
ClC1=NC(=CC2=C1CN(C2=O)CC)Cl.C1(=CC=C(C=C1)OC1=CC=C(C=C1)[C@H](C)N)C>O.CCN(CC)CC.C(CO)O>ClC1=CC2=C(C(=N1)NC(C)C1=CC=C(C=C1)OC1=CC=C(C=C1)C)CN(C2=O)CC | 3 |
Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([Cl:12])[C:6]([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)=[C:5]2[Cl:19].[CH3:20][N:21]1[C:25]([CH:26]=[O:27])=[CH:24][N:23]=[CH:22]1.[Li]CCCC.[NH4+].[Cl-]>C1COCC1>[Cl:12][C:7]1[C:6]([C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[C:5]([Cl:19])[C:4]2[C:9](=[C... | 1 |
CN.FC=1C=C(C=CC1C(F)(F)F)C=1C2=C(C=NC1)CCC2CC(=O)O.FC=1C=C(C=CC1C(F)(F)F)C=1C2=C(C=NC1)C(CC2)CC(=O)O>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>FC=1C=C(C=CC1C(F)(F)F)C=1C2=C(C=NC1)CCC2CC(=O)NC | 3 |
C=1(C(=CC=CC1)S(=O)(=O)Cl)C.O1C(=CC=C1)C1=CC=C2C(C(COC2=C1)C)=NO>>C=1(C(=CC=CC1)S(=O)(=O)ON=C1C(COC2=CC(=CC=C12)C=1OC=CC1)C)C | 5 |
ClC=1C=C(CNC=2C=C(C=3N(N2)C=CN3)C)C=CC1Cl>>ClC=1C=C(CNC=2C=C(C=3N(N2)C(=CN3)I)C)C=CC1Cl | 5 |
[F:1][C:2]1[CH:8]=[C:7]([Cl:9])[C:6]([O:10][CH:11]2[CH2:15][CH2:14][CH2:13][CH2:12]2)=[CH:5][C:3]=1[NH2:4].[C:16]1(=O)[O:21][C:19](=[O:20])[C:18]2[CH2:22][CH2:23][CH2:24][CH2:25][C:17]1=2.O>C(O)(=O)C>[F:1][C:2]1[CH:8]=[C:7]([Cl:9])[C:6]([O:10][CH:11]2[CH2:15][CH2:14][CH2:13][CH2:12]2)=[CH:5][C:3]=1[N:4]1[C:19](=[O:20])... | 1 |
[OH-].[K+].C1CC2OCCOCCOC3C(OCCOCCOC2CC1)CCCC3.[CH3:29][S:30][CH2:31][C:32](=[N:37][OH:38])[C:33]([CH3:36])([CH3:35])[CH3:34].[CH3:39][N:40]([S:44][N:45]([CH3:47])[CH3:46])[C:41](F)=[O:42]>C1C=CC=CC=1>[CH3:39][N:40]([S:44][N:45]([CH3:47])[CH3:46])[C:41]([O:38][N:37]=[C:32]([C:33]([CH3:36])([CH3:35])[CH3:34])[CH2:31][S:3... | 1 |
[Br:1][C:2]1[CH:8]=[C:7]([CH3:9])[CH:6]=[C:5]([CH3:10])[C:3]=1[NH2:4].[Li]CCCC.Cl[Si:17]([CH3:28])([CH3:27])[CH:18]1[C:22]([CH3:23])=[C:21]([CH3:24])[C:20]([CH3:25])=[C:19]1[CH3:26]>C1COCC1>[Br:1][C:2]1[CH:8]=[C:7]([CH3:9])[CH:6]=[C:5]([CH3:10])[C:3]=1[NH:4][Si:17]([CH3:27])([CH3:28])[CH:18]1[C:22]([CH3:23])=[C:21]([CH... | 1 |
[NH2:1][CH2:2][C:3]1[CH:4]=[CH:5][C:6]([C:17]([F:20])([F:19])[F:18])=[C:7]([NH:9]C(=O)OC(C)(C)C)[CH:8]=1.[F:21][C:22]([F:30])([F:29])[C:23]1([C:26](O)=[O:27])[CH2:25][CH2:24]1.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(O)(C(F)(F)F)=O>C(Cl)Cl.CN(C=O)C>[NH2:9][C:7]1[CH:8]=[C:3]([CH:4]=[CH:5][C:6]=1[C:17]([F... | 1 |
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