smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[N+:1]([C:4]1[CH:5]=[C:6]([CH:9]=[CH:10][CH:11]=1)[CH:7]=O)([O-:3])=[O:2].[F:12][C:13]1[CH:14]=[C:15]2[C:19](=[CH:20][C:21]=1[F:22])[NH:18][C:17]([C:23]1[CH:24]=[CH:25][C:26]([O:30][CH3:31])=[C:27]([NH2:29])[CH:28]=1)=[CH:16]2.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)(O)[O-].[Na+]>C(Cl)Cl.C(O)(=O)C>[F:12][C:13]1[CH:14... | 1 |
O.[CH3:2][C:3]1[CH:4]=[CH:5][C:6]([N:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)=[C:7]([S:9]([OH:12])(=[O:11])=[O:10])[CH:8]=1>O>[CH3:2][C:3]1[CH:4]=[CH:5][C:6]([N:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)=[C:7]([S:9]([OH:12])(=[O:10])=[O:11])[CH:8]=1 | 2 |
N1CCC1.C(C)OC(=O)C=1N(N=CC1C(=O)O)C>C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>C(C)OC(=O)C=1N(N=CC1C(=O)N1CCC1)C | 3 |
OC1C(=O)NN=C(CCC2C=CC=CC=2)C=1.C([O:24][C:25]1[N:26]=[N:27][C:28](/[CH:39]=[CH:40]/[C:41]2[CH:46]=[CH:45][C:44]([C:47]([F:50])([F:49])[F:48])=[CH:43][C:42]=2[CH3:51])=[CH:29][C:30]=1[O:31]CC1C=CC=CC=1)C1C=CC=CC=1>C1COCC1>[OH:31][C:30]1[C:25](=[O:24])[NH:26][N:27]=[C:28]([CH2:39][CH2:40][C:41]2[CH:46]=[CH:45][C:44]([C:4... | 1 |
[Br-].C[Mg+].ClC=1C=CC(=C(C1)CN1N=C(C=C1C)C(=O)N(OC)C)OCC1=CC=CC=C1>>ClC=1C=CC(=C(C1)CN1N=C(C=C1C)C(C)=O)OCC1=CC=CC=C1 | 5 |
CC1(OC[C@@H](O1)C=1N=CC(=NC1)NC([C@H](CC(C)C)N1C(C=C(C1)OC1=C(C(=CC=C1F)OCC)F)=O)=O)C>>O[C@H](CO)C=1N=CC(=NC1)NC([C@H](CC(C)C)N1C(C=C(C1)OC1=C(C(=CC=C1F)OCC)F)=O)=O | 5 |
NC1(CC1)CCN1C(OC(C2=C1C=CC=C2)(C)C)=O.C(C1=CC=CC=C1)OC1=CC=C(C2=C1NC(CO2)=O)C(C(O)OCC)=O>[Na+].[BH4-].CCO[H].C(C)(=O)O>C(C1=CC=CC=C1)OC1=CC=C(C2=C1NC(CO2)=O)C(CNC2(CC2)CCN2C(OC(C1=C2C=CC=C1)(C)C)=O)O | 3 |
N#N.[Br:3][C:4]1[CH:9]=[C:8](Br)[CH:7]=[CH:6][N:5]=1.[Li]CCCC.CN(C)[C:18](=[O:20])[CH3:19]>CCOCC>[Br:3][C:4]1[CH:9]=[C:8]([C:18](=[O:20])[CH3:19])[CH:7]=[CH:6][N:5]=1 | 1 |
C(N1CC[N:11]([CH2:14][C:15]2([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)[CH2:20][CH2:19][N:18]([CH3:21])[CH2:17][CH2:16]2)CC1)C1C=CC=CC=1>CO>[CH3:21][N:18]1[CH2:19][CH2:20][C:15]([C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)([C:14]#[N:11])[CH2:16][CH2:17]1 | 2 |
[CH3:1][O:2][N:3]=[CH:4][C:5]1[CH:6]=[C:7]([CH3:32])[C:8]2[N:13]=[C:12]([C:14]3[N:18]([C:19]4[C:24]([Cl:25])=[CH:23][CH:22]=[CH:21][N:20]=4)[N:17]=[C:16]([O:26][CH:27]([F:29])[F:28])[CH:15]=3)[O:11][C:10](=[O:30])[C:9]=2[CH:31]=1.O.[NH2:34][NH2:35]>>[Cl:25][C:24]1[C:19]([N:18]2[C:14]([C:12]([NH:13][C:8]3[C:7]([CH3:32])... | 2 |
C(C)OC(=O)C1(C(C2=C(C(=C(C=C2C1)C)Br)C)=O)C>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.Cl[Pd]Cl.C(=O)([O-])[O-].[Cs+].[Cs+].C(=C)[B-](F)(F)F.[K+]>C(C)OC(=O)C1(C(C2=C(C(=C(C=C2C1)C)C=C)C)=O)C | 3 |
CN1N=C(CCC1=O)C(=O)O.ClC1=C(C=C(CC=2C=CC(=NC2)N)C=C1)F>O.C1CCCO1.ClCCl.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.CN(C)C(=[N+]1N=[N+](C2=NC=CC=C21)[O-])N(C)C>ClC1=C(C=C(CC=2C=CC(=NC2)NC(=O)C2=NN(C(CC2)=O)C)C=C1)F | 3 |
N1C=CC2=CC=C(C=C12)C=O.COC=1C=C(C=CC1OC)C=1C=NC(=NC1)SCC(=O)NCC1CNCCC1>>COC=1C=C(C=CC1OC)C=1C=NC(=NC1)SCC(=O)NCC1CN(CCC1)CC1=CC=C2C=CNC2=C1 | 5 |
C([O:3][C:4](=[O:21])/[C:5](=[N:14]/[O:15][CH:16]1[CH2:20][CH2:19][CH2:18][CH2:17]1)/[C:6]1[CH:11]=[CH:10][C:9]([Cl:12])=[C:8]([Cl:13])[CH:7]=1)C.[OH-].[Li+].O>C(O)C.C(Cl)(Cl)Cl>[CH:16]1([O:15]/[N:14]=[C:5](\[C:6]2[CH:11]=[CH:10][C:9]([Cl:12])=[C:8]([Cl:13])[CH:7]=2)/[C:4]([OH:21])=[O:3])[CH2:20][CH2:19][CH2:18][CH2:17... | 1 |
[C:1]1([O:8][CH3:9])[C:2](=[CH:4][CH:5]=[CH:6][CH:7]=1)[OH:3]>[Ru]>[CH3:9][O:8][CH:1]1[CH2:7][CH2:6][CH2:5][CH2:4][CH:2]1[OH:3] | 1 |
S1SC(CC1)CCCCC(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34>O.[Na+].[BH4-]>SC(CCCCC(=O)OCC1=CC=C2C=CC3=CC=CC4=CC=C1C2=C34)CCS | 3 |
[Cl:1][C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([NH:11][C:12](=[O:17])[CH2:13][C:14](=O)[CH3:15])[CH:9]=2)[NH:4][N:3]=1.[NH2:18][C:19]([NH2:21])=[O:20].FC(F)(F)S([O-])(=O)=O.[Yb+3].FC(F)(F)S([O-])(=O)=O.FC(F)(F)S([O-])(=O)=O.[F:47][C:48]1[CH:55]=[CH:54][C:51]([CH:52]=O)=[CH:50][CH:49]=1>C(#N)C.O>[Cl:1][C:2]1[C:10]2[C:5](=... | 1 |
NC=1C=C2C=CNC2=CC1.ClC1=C2C(=[N+](C=C1C#N)[O-])SC=C2>CCO[H]>N1C=CC2=CC(=CC=C12)NC1=C2C(=[N+](C=C1C#N)[O-])SC=C2 | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.ClC1=NC=C(C=C1)CCl>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(C=N1)CN1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[CH2:1]([O:3][C:4](=[O:14])[CH:5]([C:9]([CH:11]1[CH2:13][CH2:12]1)=O)[C:6](=O)[CH3:7])[CH3:2].C(=O)([O-])[O-].[Cs+].[Cs+].COS(C(F)(F)F)(=O)=O.Cl.[F:31][C:32]([F:43])([F:42])[C:33]1[CH:34]=[C:35]([CH:39]=[CH:40][CH:41]=1)[C:36]([NH2:38])=[NH:37].CC(C)([O-])C.[Na+]>C(#N)C.CCOC(C)=O.C(O)C>[CH2:1]([O:3][C:4]([C:5]1[C:9]([C... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=1.[CH2:8]([C:12]1[S:13][C:14]2[C:20]([Cl:21])=[CH:19][CH:18]=[C:17]([F:22])[C:15]=2[N:16]=1)[CH2:9][C:10]#[CH:11]>>[Cl:21][C:20]1[C:14]2[S:13][C:12]([CH2:8][CH2:9][C:10]#[C:11][C:2]3[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=3)=[N:16][C:15]=2[C:17]([F:22])=[CH:18][CH:19]=1 | 1 |
[NH2:1][CH2:2][CH2:3][C:4]1[CH:5]=[C:6]2[C:10](=[CH:11][CH:12]=1)[NH:9][CH:8]=[C:7]2[C:13]#[N:14].[CH:15](N(CC)C(C)C)([CH3:17])[CH3:16].[C:24](=O)([O-:38])[O:25]N1C2C=CC=C(CC=C)C=2N=N1>C(Cl)Cl.C1COCC1>[C:13]([C:7]1[C:6]2[C:10](=[CH:11][CH:12]=[C:4]([CH2:3][CH2:2][NH:1][C:24]([O:38][CH2:16][CH:15]=[CH2:17])=[O:25])[CH:5... | 1 |
C(C)(C)(C)OC(=O)N1C[C@H](CC1)N1N=C(C(=C1NCCO)C(N)=O)Br>ClCCl.Cl>Cl.Cl.BrC1=NN(C(=C1C(=O)N)NCCO)[C@@H]1CNCC1 | 3 |
BrC1=CC=C(C=C1)B(O)O.FC(C=1C=C(C=CC1)\N=C\1/C(NC2=CC=CC=C12)=O)(F)F>>BrC1=CC=C(C=C1)N1C(\C(\C2=CC=CC=C12)=N/C1=CC(=CC=C1)C(F)(F)F)=O | 5 |
CS(=O)C.C(C)O.C1(CC1)CC1=NN(C=2CC(CC(C12)=O)(C)C)C1=CC=C(C#N)C=C1>O(O[H])[H].[OH-].[Na+]>C1(CC1)CC1=NN(C=2CC(CC(C12)=O)(C)C)C1=CC=C(C(=O)N)C=C1 | 3 |
C(OC(N1CCC2C3C=CC=CC=3N(CCO)C=2CC1)=O)(C)(C)C.[C:25]1([S:31][CH2:32][CH2:33][N:34]2[C:42]3[CH:41]=[CH:40][CH:39]=[CH:38][C:37]=3[C:36]3[CH2:43][CH2:44][N:45]([C:48]([O:50][C:51]([CH3:54])([CH3:53])[CH3:52])=[O:49])[CH2:46][CH2:47][C:35]2=3)[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1.CS(Cl)(=O)=O.C1(S)C=CC=CC=1.[OH-].[K+]>C... | 2 |
FC(C(=O)OCC)(F)F.C(C)NCCN>CC#N.O>FC(C(=O)NCCNCC)(F)F | 3 |
[CH3:1][C:2]1([CH3:37])[C:6]2([CH2:11][CH2:10][C:9]([C:12]3[C:16]([CH2:17][N:18]([CH3:30])[CH2:19][CH2:20][N:21]([CH3:29])[C:22](=[O:28])[O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[CH:15][N:14]([CH:31]4[CH2:36][CH2:35][CH2:34][CH2:33][O:32]4)[N:13]=3)=[CH:8][CH2:7]2)[CH2:5][CH2:4][O:3]1.[H][H]>[OH-].[OH-].[Pd+2].O1CCCC1... | 2 |
CN(C)CC1=CC=C(C=CC2=NN(C3=CC(=CC=C23)C=C2C(NC3=CC=C(C=C23)OC)=O)COCC[Si](C)(C)C)C=C1>>CN(C)CC1=CC=C(C=CC2=NNC3=CC(=CC=C23)C=C2C(NC3=CC=C(C=C23)OC)=O)C=C1 | 5 |
C(CC)S(=O)(=O)Cl.FC=1C(=C(C=C(C1)F)C1=CNC2=NC=C(C=C21)C=2C=NN(C2)C2CCNCC2)OC>ClCCl.CCN(CC)CC>FC=1C(=C(C=C(C1)F)C1=CNC2=NC=C(C=C21)C=2C=NN(C2)C2CCN(CC2)S(=O)(=O)CCC)OC | 3 |
[C:1]([O:5][C@@H:6]([C:12]1[C:13]([CH3:43])=[N:14][C:15]2[N:16]([N:30]=[C:31]([NH:33]C(OCC[Si](C)(C)C)=O)[CH:32]=2)[C:17]=1[C:18]1[C:19]([CH3:29])=[C:20]2[C:25](=[C:26]([F:28])[CH:27]=1)[O:24][CH2:23][CH2:22][CH2:21]2)[C:7]([O:9][CH2:10][CH3:11])=[O:8])([CH3:4])([CH3:3])[CH3:2].CCCC[N+](CCCC)(CCCC)CCCC.[F-]>C1COCC1>[NH... | 1 |
[CH2:1]([O:19][C:20]1[CH:21]=[C:22]([CH2:45][OH:46])[CH:23]=[C:24]([O:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34]/[CH:35]=[CH:36]\[CH2:37]/[CH:38]=[CH:39]\[CH2:40][CH2:41][CH2:42][CH2:43][CH3:44])[CH:25]=1)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8]/[CH:9]=[CH:10]\[CH2:11]/[CH:12]=[CH:13]\... | 2 |
ClC1=C(C(=NC2=CC=CC(=C12)F)C1=NC=CC=C1)C.FC(OC1=CC=C(C=C1)C=1C(=NC(=NC1)N1CCOCC1)N)F>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+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>FC(OC1=CC=C(C=C1)C=1C(=NC(=NC1)N1CCOCC... | 3 |
C(#N)C=1C(=NC(=C(C1)C(=O)OCC)C)N1CC(C1)C(=O)O.CC=1C=C(C=CC1)CS(=O)(=O)N>>C(#N)C=1C(=NC(=C(C(=O)OCC)C1)C)N1CC(C1)C(=O)NS(=O)(=O)CC1=CC(=CC=C1)C | 5 |
C1(CC1)C1=C(N=CS1)C1(NC(NC1=O)=O)CNC(OC(C)(C)C)=O>ClCCl.Cl.O1CCOCC1>Cl.NCC1(C(NC(N1)=O)=O)C=1N=CSC1C1CC1 | 3 |
Cl.FC1CNCCC1OC1=CC=C(C=C1)[N+](=O)[O-]>CO[H].C([O-])([O-])=O.[Na+].[Na+].C(C)(=O)O.C=O.C(#N)[BH3-].[Na+]>FC1CN(CCC1OC1=CC=C(C=C1)[N+](=O)[O-])C | 3 |
[CH:1]1([NH:7][S:8]([C:11]2[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=2)(=[O:10])=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.Br[CH2:19][C:20]1[CH:29]=[CH:28][C:23]([C:24]([O:26][CH3:27])=[O:25])=[CH:22][CH:21]=1>>[CH:1]1([N:7]([CH2:19][C:20]2[CH:29]=[CH:28][C:23]([C:24]([O:26][CH3:27])=[O:25])=[CH:22][CH:21]=2)[S:8](... | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:13][CH:12]([C:14]([O:16][CH3:17])=[O:15])[CH2:11][CH2:10][NH:9]2)=[C:4]([F:18])[CH:3]=1.CCN(C(C)C)C(C)C.[C:28](Cl)(=[O:31])[O:29][CH3:30]>C(Cl)Cl>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:13][CH:12]([C:14]([O:16][CH3:17])=[O:15])[CH2:11][CH2:10][N:9]2[C:28]([O:29][CH3:30])=[O... | 1 |
C(C)(C)(C)[Si](C)(C)Cl.C(C)(C)(C)OC([C@@H](COC1=CC=C(C(=O)OC)C=C1)O)=O>c1cnc[nH]1.ClCCl>C(C)(C)(C)OC([C@@H](COC1=CC=C(C(=O)OC)C=C1)O[Si](C)(C)C(C)(C)C)=O | 3 |
C(OC(=O)[NH:7][CH:8]1[CH2:13][CH2:12][CH:11]([CH2:14][NH:15][C:16]2[C:21]([N+:22]([O-:24])=[O:23])=[CH:20][N:19]=[C:18]([NH:25][CH2:26][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=3[S:33][C:34]3[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=3[NH2:40])[N:17]=2)[CH2:10][CH2:9]1)(C)(C)C.C(O)(C(F)(F)F)=O.C([O-])(O)=O.[Na+].CO>C(Cl)Cl... | 1 |
Cl.C(C1=CC=CC=C1)N1CC2CC=3C(=CC=CC3C(C1)C2)OC>CO[H].O.O.[Pd].C(=O)[O-].[NH4+]>Cl.COC1=CC=CC=2C3CNCC(CC12)C3 | 3 |
C(N(CC)CC)C.[C:8]([O:11][C@H:12]1[C@@H:16]([O:17][C:18](=[O:20])[CH3:19])[C@H:15]([N:21]2[CH:29]=[N:28][C:27]3[C:22]2=[N:23][C:24]([C:31]#[N:32])=[N:25][C:26]=3Cl)[O:14][C@@H:13]1[CH2:33][O:34][C:35](=[O:37])[CH3:36])(=[O:10])[CH3:9].[CH:38]1[C:50]2[CH:49]([CH2:51][NH2:52])[C:48]3[C:43](=[CH:44][CH:45]=[CH:46][CH:47]=3... | 1 |
[OH:1][CH2:2][C:3]1[N:4]=[C:5]([C:24]2[CH:29]=[CH:28][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:26][CH:25]=2)[S:6][C:7]=1[CH2:8][O:9][C:10]1[CH:15]=[CH:14][C:13]([C:16]2[NH:20][C:19](=[O:21])[O:18][N:17]=2)=[C:12]([O:22][CH3:23])[CH:11]=1.C(N(CC)CC)C.[CH3:41][S:42](Cl)(=[O:44])=[O:43]>CN(C)C=O>[CH3:23][O:22][C:12]1[CH:11... | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][C:16]2[CH:21]=[CH:20][C:19](Br)=[CH:18][CH:17]=2)=[CH:11][N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:23][CH:24]([N:27]1[C:35](=[O:36])[C:34]2[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=2)[C:28]1=[O:37])[C:25]#[CH:26].C(N(CC)CC)C>C(#N)C.[Cu](I)I.Cl[Pd](Cl)([P](C1C=CC=... | 1 |
C(C)(=O)O[C@H]1CC[C@H]2[C@@H]3CCC=4C=C(C(=CC4[C@H]3CC[C@]12C)OC)OCOP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1>>P(=O)(OCOC=1C(=CC=2[C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CCC2C1)OC(C)=O)C)OC)([O-])[O-].[Na+].[Na+] | 5 |
[C:1]([OH:5])([CH3:4])([CH3:3])[CH3:2].N1C=CC=CC=1.Cl[C:13]([O:15][N:16]=[C:17]([C:20]1[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[CH:23]=[CH:22][CH:21]=1)[C:18]#[N:19])=[O:14]>C1(C)C=CC=CC=1>[C:1]([O:5][C:13]([O:15][N:16]=[C:17]([C:20]1[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[CH:23]=[CH:22][CH:21]=1)[C:18]#... | 1 |
COC=1C=C(C=CC1)C1=NC=NC2=C(C=CC=C12)C(F)(F)F>Cl.N1=CC=CC=C1>FC(C=1C=CC=C2C(=NC=NC12)C=1C=C(C=CC1)O)(F)F | 3 |
C(O)(=O)C1C(=CC=CC=1)[OH:4].C(OO)(C)(C)C.[C:17]([O:20][CH2:21][CH:22]=[C:23]([CH2:25][CH2:26][CH:27]=[C:28]([CH2:30][CH2:31][CH:32]=[C:33]([CH3:35])[CH3:34])[CH3:29])[CH3:24])(=[O:19])[CH3:18].[BH4-].[Na+].Cl>C(Cl)Cl.CO.CCOC(C)=O>[OH:4][CH2:34][C:33]([CH3:35])=[CH:32][CH2:31][CH2:30][C:28]([CH3:29])=[CH:27][CH2:26][CH2... | 2 |
Br.[NH2:2][C:3]1[N:8]=[CH:7][C:6]([C:9]2[CH:14]=[CH:13][C:12]([S:15]([NH:18][CH:19]3[CH2:21][CH2:20]3)(=[O:17])=[O:16])=[CH:11][CH:10]=2)=[CH:5][C:4]=1Br.[CH3:23][C:24]1([CH3:44])[C:33]2[C:28](=[CH:29][CH:30]=[C:31](B3OC(C)(C)C(C)(C)O3)[CH:32]=2)[C:27](=[O:43])[NH:26][CH2:25]1>>[NH2:2][C:3]1[N:8]=[CH:7][C:6]([C:9]2[CH:... | 1 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1CC(CCC1)=O>>CN(C)C=C1C(CN(CC1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O | 5 |
C1(=CC=CC=C1)C=1C=CC(=NC1)NC=1C=C(C(=O)OC)C=CC1>O.C1CCCO1.CO[H].[OH-].[Na+]>C1(=CC=CC=C1)C=1C=CC(=NC1)NC=1C=C(C(=O)O)C=CC1 | 3 |
CS(=O)(=O)Cl.O[C@@H]1[C@H](N(CC1)C(=O)OC(C)(C)C)CO>>C(C)(C)(C)OC(=O)N1[C@@H]([C@H](CC1)O)COS(=O)(=O)C | 5 |
CI.COC(=O)C=1OC(=C(C1)CNC1=CC=C(C=C1)C1=CC=C(C=C1)OC(F)F)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC(=O)C=1OC(=C(C1)CN(C)C1=CC=C(C=C1)C1=CC=C(C=C1)OC(F)F)C | 3 |
CS(=O)(=O)C1=CC=C(C=N1)OC=1C=C2C=C(NC2=C(C1)OC1CCOCC1)C=1SC(CN1)CC(=O)O>N(C)(C)C=O.C(C)(=O)OCC.CCCCCC.Cl.C(C)N=C=NCCCN(C)C.C(O)CN.O.ON1N=NC2=C1C=CC=C2>OCCNC(CC1CN=C(S1)C=1NC2=C(C=C(C=C2C1)OC=1C=NC(=CC1)S(=O)(=O)C)OC1CCOCC1)=O | 3 |
Cl.ClCCN1CCCCC1.FC=1C=C(C=CC1[N+](=O)[O-])O>>FC=1C=C(OCCN2CCCCC2)C=CC1[N+](=O)[O-] | 5 |
C(C)(C)OC(=O)Cl.Cl.FC=1C=C2C(=C(NC2=CC1)C=1C=NC=CC1)C>>C(C)(C)OC(=O)N1C(=C(C2=CC(=CC=C12)F)C)C=1C=NC=CC1 | 5 |
BrC=1SC=C(N1)Br>>C1(=CC=CC=C1)C=1SC=C(N1)Br | 5 |
C(=O)=O.COC1=CC=C(C(=N1)C)Br>O.C1CCCO1.C(CCC)[Li]>COC1=NC(=C(C(=O)O)C=C1)C | 3 |
BrC(C(=O)OCC(C(=O)O)(C)COC(C(C)(C)Br)=O)(C)C.C1(=CC=C(C=C1)S(=O)(=O)[O-])C.C[N+]1(CC=CC=C1)C.C(C=C)OC(C)O>>BrC(C(=O)OCC(C(=O)OCCOCC=C)(C)COC(C(C)(C)Br)=O)(C)C | 5 |
C(C(=C)C)(=O)OC(C(=C)C)=O.COC=1C=C(C=C(C1)OC)/C(/C#N)=C/C1=CC=C(C=C1)OCCCCCCCCO>>CC(C(=O)OCCCCCCCCOC1=CC=C(C=C1)\C=C(\C1=CC(=CC(=C1)OC)OC)/C#N)=C | 5 |
CC1N(CCCC1)CC1=CC(=C(C=C1)F)F>>C1(=CC=CC=C1)C(C1=CC=CC=C1)NCCC1CCN(CC1)CC1=CC(=C(C=C1)F)F | 5 |
C(CCCCCCC)N.C(C)(=O)OC(C(=O)O)CCSC>ClCCl.ClS(Cl)=O.CCN(CC)CC>C(C)(=O)OC(C(=O)NCCCCCCCC)CCSC | 3 |
C(C)(C)(C)[Si](C)(C)Cl.BrC1=CC=C(C=C1)C1=C(C(=NO1)C)C(CCCC1=CC=CC=C1)O>N(C)(C)C=O.c1cnc[nH]1>BrC1=CC=C(C=C1)C1=C(C(=NO1)C)C(CCCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3 |
[CH3:1][N:2]([C@@H:12]1[C@H:17]([CH3:18])[CH2:16][CH2:15][NH:14][CH2:13]1)[C:3]1[C:4]2[CH:11]=[CH:10][NH:9][C:5]=2[N:6]=[CH:7][N:8]=1.[C:19](Cl)(=[O:21])[CH3:20]>ClCCl.N1C=CC=CC=1>[CH3:18][C@@H:17]1[CH2:16][CH2:15][N:14]([C:19](=[O:21])[CH3:20])[CH2:13][C@@H:12]1[N:2]([CH3:1])[C:3]1[C:4]2[CH:11]=[CH:10][NH:9][C:5]=2[N:... | 1 |
S1C(=NC=C1)C(=O)Cl.C(C1=CC=CC=C1)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OCC1=CC=CC=C1)F)COCC1=CC=CC=C1)C=1C=CC(=C(CC2=CC=3CNCCC3S2)C1)C>O.C1CCCO1.c1ccncc1.[Cl-].[NH4+]>C(C1=CC=CC=C1)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OCC1=CC=CC=C1)F)COCC1=CC=CC=C1)C=1C=CC(=C(CC2=CC=3CN(CCC3S2)C(=O)C=2SC=CN2)C1)C | 3 |
Cl.Cl.C(C1=CC=CC=C1)NN>ClCCl.CN(C(C)=O)C.C(C)(C)N=C=NC(C)C.CN1CCOCC1.O.ON1N=NC2=C1C=CC=C2>N[C@@H](C(C(=O)NNCC1=CC=CC=C1)O)CC1CCCCC1 | 3 |
[CH3:1][O:2][C:3]1[CH:22]=[CH:21][C:6]([CH2:7][N:8]2[C:16]3[C:11](=[CH:12][CH:13]=[C:14]([C:17](Cl)=[O:18])[CH:15]=3)[C:10]([CH3:20])=[CH:9]2)=[CH:5][CH:4]=1.Cl.[CH3:24][NH:25][O:26][CH3:27].N1C=CC=CC=1>C(Cl)(Cl)Cl>[CH3:27][O:26][N:25]([CH3:24])[C:17]([C:14]1[CH:15]=[C:16]2[C:11]([C:10]([CH3:20])=[CH:9][N:8]2[CH2:7][C:... | 1 |
FC(CC(=O)O)(F)F.C(C)(C)(C)OC(=O)N1CC(CC1)NC(=O)C=1SC=CC1NC1=C2C(=NC=C1)NC=C2>ClCCl>N1CC(CC1)NC(=O)C=1SC=CC1NC1=C2C(=NC=C1)NC=C2 | 3 |
[SH:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][CH:11]=1)[C:6]([OH:8])=[O:7].[C:12]([O:16][CH3:17])(=[O:15])[CH:13]=[CH2:14].N12CCCN=C1CCCCC2>C(#N)C>[CH3:17][O:16][C:12](=[O:15])[CH2:13][CH2:14][S:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][CH:11]=1)[C:6]([OH:8])=[O:7] | 1 |
COC1=C(C=C(N)C=C1)[N+](=O)[O-].Cl.C(C1=CC=NC=C1)(=O)Cl>>COC1=C(C=C(C=C1)NC(C1=CC=NC=C1)=O)[N+](=O)[O-] | 5 |
FC1=C(C=CC=C1F)B(O)O.ClC=1C(=C(C[C@@H]2N(CC([C@@H]2NS(=O)(=O)C)(F)F)C(=O)[C@H]2OCC2)C=CC1)F>C1CCCO1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].CC(C1=CC(C(C)C)=C(C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4)C(C(C)C)=C1)C.NC5=C(C=CC=C5)C6=C(C=CC=C6)[Pd]OS(C)(=O)=O>FC1([C@@H]([C@@H](N(C1)C(=O)[C@H]1OCC1)CC=1C(=C(C=CC1)C1=C(C(=CC=C1)F)F)F)NS(... | 3 |
ClC1=C(C(=O)OC)C=C(C=C1)C1=NC(=CC=C1)N(C)C>>ClC1=C(C(=O)N)C=C(C=C1)C1=NC(=CC=C1)N(C)C | 5 |
Cl[CH2:2][C:3]([NH:5][C:6]1[CH:25]=[CH:24][C:9]2[N:10]=[C:11]([NH:14][C@H:15]3[C:23]4[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=4)[CH2:17][CH2:16]3)[O:12][CH2:13][C:8]=2[CH:7]=1)=[O:4].[NH:26]1[CH:30]=[CH:29][N:28]=[CH:27]1>C(#N)C>[N:26]1([CH2:2][C:3]([NH:5][C:6]2[CH:25]=[CH:24][C:9]3[N:10]=[C:11]([NH:14][C@H:15]4[C:23]5[C:... | 1 |
[C:1]([C@@H:4]1[CH2:7][C@H:6](C(O)=O)[C:5]1([CH3:12])[CH3:11])(=[O:3])[CH3:2].C([N:15]([CH2:18]C)CC)C.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:27])C=CC=CC=1.[CH2:37]([OH:44])[C:38]1[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=1>C1(C)C=CC=CC=1>[C:1]([C@@H:4]1[CH2:7][C@H:6]([NH:15][C:18](=[O:27])[O:44][CH2:37][C:38]2[CH:43]=[CH:42][CH... | 2 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1)#[N:2].CC([O-])(C)C.[K+].CS([C:20]1[CH:25]=[CH:24][C:23]([S:26]([CH3:29])(=[O:28])=[O:27])=[CH:22][N:21]=1)(=O)=O.O>C1COCC1>[CH3:29][S:26]([C:23]1[CH:24]=[CH:25][C:20]([O:9][C:6]2[CH:7]=[CH:8][C:3]([C:1]#[N:2])=[CH:4][CH:5]=2)=[N:21][CH:22]=1)(=[O:28])=[O:27] | 1 |
[NH:1]1[CH2:6][CH2:5][S:4][CH2:3][CH2:2]1.[C:7](OC(=O)C)(=[O:9])[CH3:8]>>[C:7]([N:1]1[CH2:6][CH2:5][S:4][CH2:3][CH2:2]1)(=[O:9])[CH3:8] | 1 |
[CH:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:14]=[CH:13][C:12]([C:15]3[S:16][CH:17]=[CH:18][C:19]=3[NH:20][S:21]([CH:24]([CH3:26])[CH3:25])(=[O:23])=[O:22])=[CH:11][CH:10]=2)=[CH:5][CH:4]=1)=O.[CH3:27][NH2:28].C1COCC1.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+]>ClCCCl>[CH3:27][NH:28][CH2:1][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:14]=... | 1 |
[OH:1][CH2:2][C:3]1[C:12]2[C:7](=[CH:8][C:9]([Cl:13])=[CH:10][CH:11]=2)[N:6]=[CH:5][CH:4]=1.[H-].[Na+].Cl[C:17]1[C:22]([C:23]([F:26])([F:25])[F:24])=[CH:21][CH:20]=[CH:19][N:18]=1>C1COCC1>[F:24][C:23]([F:26])([F:25])[C:22]1[C:17]([O:1][CH2:2][C:3]2[C:12]3[C:7](=[CH:8][C:9]([Cl:13])=[CH:10][CH:11]=3)[N:6]=[CH:5][CH:4]=2... | 1 |
[O:1]=[C:2]1[O:8][C@H:7]([C@H:9]([CH2:11][OH:12])[OH:10])[C:5]([OH:6])=[C:3]1[OH:4].[CH2:13]([N:25]([CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH3:55])[C:26]1[CH:42]=[CH:41][C:29]([C:30]([C:32]2[CH:40]=[CH:39][CH:38]=[CH:37][C:33]=2[C:34](O)=[O:35])=[O:31])=[C:28]([OH:43])[... | 2 |
[H-].[Na+].[F:3][C:4]([F:9])([F:8])[C@H:5]([OH:7])[CH3:6].Br[CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([Cl:18])[CH:13]=1.O>CN(C)C=O>[Cl:18][C:14]1[CH:15]=[CH:16][CH:17]=[C:12]([CH2:11][O:7][C@H:5]([CH3:6])[C:4]([F:9])([F:8])[F:3])[CH:13]=1 | 1 |
FC=1C(=C(C(=O)O)C(=CC1)[N+](=O)[O-])C>>COC=1C(=C(C(=O)O)C(=CC1)[N+](=O)[O-])C | 5 |
C(C)(C)(C)OC(=O)NCC(=O)O.CN(C=1C=C(C=CC1)C=1N=C(SC1)N)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>CN(C=1C=C(C=CC1)C=1N=C(SC1)NC(CNC(OC(C)(C)C)=O)=O)C | 3 |
N[CH:2]([CH2:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([CH2:22][CH3:23])=[CH:18][N:17]=2)=[CH:9][CH:8]=1)[C:3]([OH:5])=[O:4].[BrH:24].N([O-])=O.[Na+].CC(C)=O>O>[Br:24][CH:2]([CH2:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([CH2:22][CH3:23])=[CH... | 2 |
BrC1=CC=C(C2=CC=CC=C12)C1=CC=C(C=C1)OC>>BrC1=CC=C(C2=CC=CC=C12)C1=CC=C(C=C1)O | 5 |
C(=O)(O)C=1C=C(C=CC1)N1N=C(CC1=O)C(C)C>>COC(=O)C=1C=C(C=CC1)N1N=C(CC1=O)C(C)C | 5 |
[CH3:1][O:2][C:3]1[CH:11]=[CH:10][C:6]([C:7]([NH2:9])=[S:8])=[CH:5][CH:4]=1.Br[CH:13]([CH:20]=O)[CH2:14][C:15]([O:17][CH2:18][CH3:19])=[O:16]>ClCCCl.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:11]=[CH:10][C:6]([C:7]2[S:8][C:13]([CH2:14][C:15]([O:17][CH2:18][CH3:19])=[O:16])=[CH:20][N:9]=2)=[CH:5][CH:4]=1 | 1 |
Br.BrC1C(CCNCC1)=O>>O1C(=NC=2CCNCCC21)N | 5 |
CN1CC(CC1)O>ClCCl.CS(=O)(=O)Cl.C(C)(C)N(C(C)C)CC>CS(=O)(=O)OC1CN(CC1)C | 3 |
[Cl:1][C:2]1[CH:10]=[CH:9][C:5]2[NH:6][N:7]=[N:8][C:4]=2[C:3]=1[O:11][C:12]1[CH:13]=[C:14]([C:20]#[N:21])[CH:15]=[C:16]([CH:19]=1)[C:17]#[N:18].ClC1C=C(C=C(OC2C3N=NNC=3C=CC=2Cl)C=1)C#N.Br[CH2:43][C:44]1[C:52]2[C:47](=[N:48][CH:49]=[CH:50][CH:51]=2)[N:46](C(OC(C)(C)C)=O)[N:45]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C=O)C>[Cl:... | 1 |
[CH3:1][CH2:2][CH:3]([OH:6])[CH2:4][CH3:5].[H-].[Na+].Cl[C:10]1[C:19]2[C:14](=[C:15]([C:20]3[C:25]([CH3:26])=[CH:24][C:23]([CH3:27])=[CH:22][C:21]=3[CH3:28])[CH:16]=[CH:17][CH:18]=2)[N:13]=[C:12]([CH3:29])[CH:11]=1.CS(C)=O>C1COCC1>[CH2:2]([CH:3]([O:6][C:10]1[C:19]2[C:14](=[C:15]([C:20]3[C:21]([CH3:28])=[CH:22][C:23]([C... | 1 |
ClC=1C2=C(N=C(N1)SCC1=CC=CC=C1)N=C(S2)N.CN[C@@H](CO)CCC>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>NC=1SC2=C(N=C(N=C2N([C@@H](CO)CCC)C)SCC2=CC=CC=C2)N1 | 3 |
C(C)(C)(C)OC(C1=CC(=C(C=C1)C)[N+](=O)[O-])=O>CO[H].O.NN.[Fe](Cl)(Cl)Cl>C(C)(C)(C)OC(C1=CC(=C(C=C1)C)N)=O | 3 |
FC(C1=CC=C(C=C1)B(O)O)(F)F.C(C)S(=O)(=O)C1=CC=C(C=C1)B(O)O.NC([C@H](CC1=CC=C(C=C1)I)NC(=O)C1(CCOCC1)NC(OC(C)(C)C)=O)=O>CC#N.C([O-])([O-])=O.[K+].[K+].[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>NC([C@H](CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)NC(=O)C1(CCOCC1)NC(OC(C)(C)C)=O)=O.NC([... | 3 |
COC[C@H](C(=O)O)NC=1C=NN(C(C1C(F)(F)F)=O)COCC[Si](C)(C)C>O.B.C1CCOC1>OC[C@@H](COC)NC1=C(C(N(N=C1)COCC[Si](C)(C)C)=O)C(F)(F)F | 3 |
CS([C:5]1[N:6]=[C:7]([CH2:31][CH2:32][CH3:33])[C:8]2[N:13]=[C:12]([C:14]3[CH:28]=[C:27]([CH3:29])[C:17]([O:18][CH2:19][C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])=[C:16]([CH3:30])[CH:15]=3)[O:11][C:9]=2[N:10]=1)(=O)=O.[Cl:34][C:35]1[CH:36]=[C:37]([OH:41])[CH:38]=[CH:39][CH:40]=1>>[Cl:34][C:35]1[CH:36]=[C:37... | 1 |
C(=C)C(=O)C.C1(=CC=CC=C1)[C@@H](C)N.C(C1=CC=CC=C1)N1CC(C(CC1)=O)C>C1(=CC=CC=C1)C.C1CCCO1>C(C1=CC=CC=C1)N1C[C@](C(CC1)=O)(CCC(C)=O)C | 3 |
BrC=1C=C2C=CC(=C(C2=CC1)CN1C2=C(OC3(CCOCC3)[C@@H](C1=O)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O)C=CC=C2)OC>CO[H].[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.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>C(C)(C)(C)OC(=O)N([C@H](C(=O)N[C@@H]1C(N(C2=C(OC13CCOCC3)C=CC=C2)CC2=C3C=CC(=CC3=CC=C2OC)... | 3 |
C(=O)OCC.O=C1NC2=CC(=CC=C2C1)C(=O)C=1C=C(C=CC1)NC(=O)C=1C=NN(C1C)C>CCO[H].CCO[H].CC[O-].[Na+]>OC=C1C(NC2=CC(=CC=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1C=NN(C1C)C)=O | 3 |
[O:1]1CCO[CH:2]1[CH2:6][CH2:7][O:8][C:9]1[CH:22]=[CH:21][C:12]([CH2:13][CH:14]2[S:18][C:17](=[O:19])[NH:16][C:15]2=[O:20])=[CH:11][CH:10]=1.C(O)(=O)C>O>[O:1]=[CH:2][CH2:6][CH2:7][O:8][C:9]1[CH:22]=[CH:21][C:12]([CH2:13][CH:14]2[S:18][C:17](=[O:19])[NH:16][C:15]2=[O:20])=[CH:11][CH:10]=1 | 1 |
[C:1]([O:5][C:6](=[O:22])[CH2:7][C@@H:8]([CH2:20]O)[NH:9][C:10]([O:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=[O:11])([CH3:4])([CH3:3])[CH3:2].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N1C=CN=C1.[I:47]I>>[C:1]([O:5][C:6](=[O:22])[CH2:7][C@@H:8]([CH2:20][I:47])[NH:9][C:10]([O:12][CH2:13][C:14]1[CH:19]=[CH:1... | 1 |
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