smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[N+:1]([C:4]1[CH:5]=[C:6]([C:13]([OH:15])=[O:14])[C:7](=[CH:11][CH:12]=1)[C:8]([OH:10])=[O:9])([O-:3])=[O:2].S(=O)(=O)(O)O.[CH:21]1(O)[CH2:26][CH2:25][CH2:24][CH2:23][CH2:22]1>>[N+:1]([C:4]1[CH:5]=[C:6]([C:13]([O:15][CH:4]2[CH2:5][CH2:6][CH2:7][CH2:11][CH2:12]2)=[O:14])[C:7](=[CH:11][CH:12]=1)[C:8]([O:10][CH:21]1[CH2:2... | 1 |
FC1=CC(=C(C=C1)C1=NC(=NC=N1)NC1=CC(=CC=C1)CS(=O)(=N)C)OC>C=O.C(O)([O-])=O.[Na+].C(=O)O>CN=S(=O)(C)CC=1C=C(C=CC1)NC1=NC=NC(=N1)C1=C(C=C(C=C1)F)OC | 3 |
Br[C:2]1[CH:11]=[C:10]([CH2:12][N:13]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH3:14])[CH:9]=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].[C:22]1(B(O)O)[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1>[CH3:19][C:18]([O:17][C:15]([N:13]([CH2:12][C:10]1[CH:11]=[C:2]([C:22]2[CH:27]=[... | 2 |
C(C)(=O)NC1=NC=CC(=C1)OC1=C(C=C(C=C1)NC(OC(C)(C)C)=O)F>Cl>NC1=CC(=C(OC2=CC(=NC=C2)NC(C)=O)C=C1)F | 3 |
FC=1N=C(C=2N=CN([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2N1)N>CCO[H].O.NN>N(N)C=1N=C(C=2N=CN([C@H]3[C@H](O)[C@H](O)[C@@H](CO)O3)C2N1)N | 3 |
C(C)OC(=O)C1CCC=2NC3=CC=C(C=C3C2C1)OC>>C(C)OC(=O)C=1C=CC=2NC3=CC=C(C=C3C2C1)OC | 5 |
[C:1]1([C:7]2[C:15]3[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=3)[N:9]([S:16]([C:19]3[CH:27]=[CH:26][C:22]([C:23](O)=[O:24])=[CH:21][CH:20]=3)(=[O:18])=[O:17])[CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:28]1([CH:34]2[CH2:37][CH2:36][NH:35]2)[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1.C(N(CC)CC)C.N1(O[P+](N(C)C)(N(C)C)N(C)C)C... | 1 |
[CH2:1]([CH:3]1[CH:29]=[C:28]([CH3:30])[CH2:27][CH:26]([CH3:31])[CH2:25][CH:24]([O:32][CH3:33])[CH:23]2[O:34][C:19]([OH:38])([CH:20]([CH3:37])[CH2:21][CH:22]2[O:35][CH3:36])[C:18](=[O:39])[C:17](=[O:40])[N:16]2[CH:11]([CH2:12][CH2:13][CH2:14][CH2:15]2)[C:10](=[O:41])[O:9][CH:8]([C:42]([CH3:54])=[CH:43][CH:44]2[CH2:49][... | 1 |
[N+:1]([O-:4])(O)=[O:2].[F:5][C:6]1[CH:36]=[CH:35][C:9]([O:10][CH2:11][CH2:12][S:13][C:14]2[CH:34]=[CH:33][C:17]([O:18][C:19]3[C:28]4[C:23](=[CH:24][C:25]([O:31][CH3:32])=[C:26]([O:29][CH3:30])[CH:27]=4)[N:22]=[CH:21][CH:20]=3)=[CH:16][CH:15]=2)=[CH:8][CH:7]=1.C(=O)([O-])[OH:38].[Na+]>>[CH3:30][O:29][C:26]1[CH:27]=[C:2... | 1 |
[F:1][C:2]1[CH:18]=[CH:17][CH:16]=[C:15]([C:19](F)(F)F)[C:3]=1[CH2:4][N:5]1[C:10]([CH3:11])=[C:9](I)[C:8](=[O:13])[NH:7][C:6]1=[O:14].[Cl:23][C:24]1[C:29]([O:30][CH3:31])=[CH:28][CH:27]=[CH:26][C:25]=1B1OC(C)(C)C(C)(C)O1.[OH-].[Na+].C(O)(=O)C>O.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=... | 1 |
[CH:1]1([N:7]=[C:8]=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[NH:10]1[CH2:15][CH2:14][CH2:13][CH:12]([C:16]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)=[O:17])[NH:11]1.C(N(CC)CC)C>C(Cl)Cl>[CH:1]1([NH:7][C:8]([N:11]2[CH:12]([C:16]([O:18][CH2:19][CH2:20][CH2:21][CH2:22][C:23]3[... | 1 |
[OH:1][C:2]1[CH:19]=[CH:18][C:5]2[CH2:6][CH2:7][N:8]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:9][CH2:10][C:4]=2[CH:3]=1.CC(C)([O-])C.[K+].Cl[C:27]1[N:32]=[CH:31][C:30]([C:33]([NH:35][CH3:36])=[O:34])=[CH:29][CH:28]=1>C(O)(C)(C)C>[CH3:36][NH:35][C:33]([C:30]1[CH:29]=[CH:28][C:27]([O:1][C:2]2[CH:19]=[... | 2 |
[CH3:1][N:2]([CH3:35])[C:3]([C:5]1[C:20]([C:21]2[CH:22]=[N:23][N:24]([CH3:26])[CH:25]=2)=[CH:19][C:8]([C:9]([O:11]CC2C=CC=CC=2)=[O:10])=[C:7]([O:27][CH2:28][C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH:6]=1)=[O:4].[OH-].[Li+].O.Cl>O1CCCC1>[CH3:1][N:2]([CH3:35])[C:3]([C:5]1[C:20]([C:21]2[CH:22]=[N:23][N:24]([CH3:26... | 1 |
[F:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[CH:4][CH:3]=1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CN1CCOCC1.[CH3:42][O:43][C:44]1[C:45]2[N:58]=[C:57]([NH2:59])[S:56][C:46]=2[C:47]([C:50]2[CH:55]=[CH:54][CH:53]=[CH:52][CH:51]=2)=[N:48][CH:49]=1>C1COCC1>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:6]([NH:59][C:57... | 1 |
ClC1C=CC=CC=1NC(=O)NC1C=CC(C2SC(C3CCC(CC(O)=O)CC3)=NC=2)=CC=1.[F:33][C:34]1[CH:35]=[C:36]([NH:41][C:42](=[O:67])[NH:43][C:44]2[CH:49]=[CH:48][C:47]([C:50]3[S:54][C:53]([CH:55]4[CH2:60][CH2:59][CH:58]([CH2:61][C:62]([O:64]CC)=[O:63])[CH2:57][CH2:56]4)=[N:52][CH:51]=3)=[CH:46][CH:45]=2)[CH:37]=[C:38]([F:40])[CH:39]=1>>[F... | 2 |
[CH2:1]([O:3][C:4](=[O:13])[CH2:5][CH:6](C(=O)C)[C:7](=O)[CH3:8])[CH3:2].[C:14](O)(=O)C.Cl.[NH2:19][CH:20]([C:26]([O:28][CH2:29][CH3:30])=[O:27])[C:21](OCC)=O.C([O-])(=O)C.[Na+]>O.C(O)C.C(OCC)(=O)C.CCCCCC>[CH2:29]([O:28][C:26]([C:20]1[NH:19][C:7]([CH3:8])=[C:6]([CH2:5][C:4]([O:3][CH2:1][CH3:2])=[O:13])[C:21]=1[CH3:14])... | 1 |
C1(=CC=CC=C1)N=C=O.Cl.NCC=1C=C2C(N(C(C2=CC1)=O)C1C(NC(CC1)=O)=O)=O>>O=C1NC(CCC1N1C(C2=CC=C(C=C2C1=O)CNC(=O)NC1=CC=CC=C1)=O)=O | 5 |
[Na].C(O)C.Cl.[CH:6]1([NH:11][C:12]([NH2:14])=[NH:13])[CH2:10][CH2:9][CH2:8][CH2:7]1.[Cl:15][C:16]1[N:21]2[N:22]=[C:23]([C:30]3[CH:35]=[CH:34][C:33]([F:36])=[CH:32][CH:31]=3)[C:24]([C:25](=O)[C:26]#[C:27][CH3:28])=[C:20]2[CH:19]=[CH:18][CH:17]=1>O>[Cl:15][C:16]1[N:21]2[N:22]=[C:23]([C:30]3[CH:31]=[CH:32][C:33]([F:36])=... | 1 |
FC1=CC=CC(=N1)S(=O)(=O)N.C(C1=CC=CC=C1)OC(=O)N1C(C2=CC=CC(=C2C1)OCC)(C(=O)O)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)OC1=C2CN(C(C2=CC=C1)(C)C(NS(=O)(=O)C1=NC(=CC=C1)F)=O)C(=O)OCC1=CC=CC=C1 | 3 |
O=C1CCC(CC1)C(=O)O>ClCCl.C(C(=O)Cl)(=O)Cl.C(C)N(C=O)CC>O=C1CCC(CC1)C(=O)Cl | 3 |
FC1=CC=C(C=C1)C=1C(N(N=C(C1)CO)C1OCCCC1)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.C(Br)(Br)(Br)Br>BrCC=1C=C(C(N(N1)C1OCCCC1)=O)C1=CC=C(C=C1)F | 3 |
[Si](C)(C)(C(C)(C)C)OC1CC[C@]23[C@@H](CC[C@@]1(C3=O)C)C(=CC2)C>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>[Si](C)(C)(C(C)(C)C)OC1CC[C@]23[C@H](C4(C(O4)C2)C)CC[C@@]1(C3=O)C | 3 |
FC1=C(C=C(N)C=C1)C.COC1=CC=C(C=C1)C=1C(N(C2(N1)CCCCC2)CC(=O)Cl)=O>>FC1=C(C=C(C=C1)NC(CN1C(C(=NC12CCCCC2)C2=CC=C(C=C2)OC)=O)=O)C | 5 |
[CH2:1]([S:3]([C:6]1[CH:27]=[CH:26][C:9]([CH2:10][NH:11][C:12]([C:14]2[CH:15]=[C:16]3[CH2:22][NH:21][C@@H:20]([CH:23]([CH3:25])[CH3:24])[C:17]3=[N:18][CH:19]=2)=[O:13])=[CH:8][CH:7]=1)(=[O:5])=[O:4])[CH3:2].[O:28]1CCC(C2C3=NC=CC=C3CN2C([O-])=O)[CH2:29]1>>[CH2:1]([S:3]([C:6]1[CH:7]=[CH:8][C:9]([CH2:10][NH:11][C:12]([C:1... | 1 |
BrC1=CC=C(N)C=C1.CS(=O)(=O)C1=CC=C(C=C1)C(CC(C(C)=O)C)=O>>BrC1=CC=C(C=C1)N1C(=C(C=C1C1=CC=C(C=C1)S(=O)(=O)C)C)C | 5 |
FC=1C=C2CCNC2=CC1.BrC=1C(=CC(=NC1)C(=O)O)Cl>>BrC=1C(=CC(=NC1)C(=O)N1CCC2=CC(=CC=C12)F)Cl | 5 |
[CH3:1][Si:2]([C:5]#[CH:6])([CH3:4])[CH3:3].Br[C:8]1[C:9]([NH2:15])=[N:10][CH:11]=[C:12]([Br:14])[N:13]=1.CN(C=O)C>CCOC(C)=O.O.[Cu]I.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)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Br:14][C:12]1[N... | 1 |
CC1=NC=C(C=N1)B1OC(C(O1)(C)C)(C)C.BrC=1C=C(C=2C=NN(C2C1)C(C)C)C(=O)NCC=1C(NC(=CC1CCC)C)=O>O.O1CCOCC1.C(O)([O-])=O.[Na+].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>C(C)(C)N1N=CC=2C(=CC(=CC12)C=1C=NC(=NC1)C)C(=O)NCC=1C(NC(=CC1... | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[CH:29]=[C:11]3[N:12]=[C:13]([CH3:28])[C:14]([C:22](=[O:27])[C:23]([O:25][CH3:26])=[O:24])=[C:15]([CH:16]4[CH2:21][CH2:20][CH2:19][CH2:18][CH2:17]4)[N:10]3[N:9]=2)[CH:5]=[CH:6][CH:7]=1.CB1N2CCC[C@@H]2C(C2C=CC=CC=2)(C2C=CC=CC=2)O1.C1(C)C=CC=CC=1.[B]1OC2C(=CC=CC=2)O1.C1COCC1.C([O-])([O-])=O... | 1 |
O/[C:2](/[CH3:12])=[CH:3]\[C:4]([C:6]1[CH:11]=[CH:10][N:9]=[CH:8][CH:7]=1)=O.[C:13]([CH2:15][C:16]([NH2:18])=[O:17])#[N:14].N1CCCCC1>CCO>[CH3:12][C:2]1[CH:3]=[C:4]([C:6]2[CH:11]=[CH:10][N:9]=[CH:8][CH:7]=2)[NH:18][C:16](=[O:17])[C:15]=1[C:13]#[N:14] | 1 |
ClC=1C=CC2=C(N=C(S2)S)C1>>ClC=1SC2=C(N1)C=C(C=C2)Cl | 5 |
[N+](=O)([O-])C=1C(=NC(=CC1)C(F)(F)F)NC=1C=C2CC(NC2=CC1)=O>CO[H].[HH].[Pd]>NC=1C(=NC(=CC1)C(F)(F)F)NC=1C=C2CC(NC2=CC1)=O | 3 |
[Na].[CH3:2][O:3][C:4](=[O:15])[C:5]([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[CH3:14])=[CH:6][OH:7].C1OCCOCCOCCOCCOC1.Cl[CH:32]([F:34])[F:33].[OH-].[Na+].Cl>CN1CCCC1=O.O>[CH3:2][O:3][C:4](=[O:15])[C:5]([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=1[CH3:14])=[CH:6][O:7][CH:32]([F:34])[F:33] | 1 |
COC(=O)CC=1SC=CC1C(=O)OC>>C(=O)(O)CC=1SC=CC1C(=O)O | 5 |
O=C1N(C=2C(=NC=CC2)N1)C1CCN(CC1)C1=CC(=NC=N1)C(=O)O.N1(CCCC1)CCCC1CNC2=CC=CC=C12>>N1(CCCC1)CCCC1CN(C2=CC=CC=C12)C(=O)C1=CC(=NC=N1)N1CCC(CC1)N1C(NC2=NC=CC=C21)=O | 5 |
CI.[Si](C)(C)(C(C)(C)C)OCC=1N=C(SC1)C1(CCOCC1)O>C1CCCO1.[H-].[Na+]>[Si](C)(C)(C(C)(C)C)OCC=1N=C(SC1)C1(CCOCC1)OC | 3 |
BrCCCBr.ClC1=CC=2NC3=CC=CC=C3SC2C=C1>N(C)(C)C=O.[H-].[Na+]>BrCCCN1C2=CC=CC=C2SC=2C=CC(=CC12)Cl | 3 |
COC(C)(OC1=NC=CC2=CC=CC=C12)OC>O.S(O)(O)(=O)=O.O1CCOCC1>C1(=NC=CC2=CC=CC=C12)OC(C)=O | 3 |
Br[C:2]1[CH:13]=[N:12][C:5]2[NH:6][C:7](=[O:11])[CH2:8][CH2:9][CH2:10][C:4]=2[CH:3]=1.CC1NC2C(C=1[CH2:24][N:25](C)[C:26](=[O:29])[CH:27]=[CH2:28])=CC=CC=2.C1(C)C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.C(N(C(C)C)CC)(C)C>C(#N)CC.CC([O-])=O.CC([O-])=O.[Pd+2]>[CH3:24][NH:25][C:26](=[O:29])/[CH:27]=[CH:28]/[C:2]1[CH:13]=[N:12][... | 1 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1)#[N:2].Br[CH2:11][CH2:12][CH2:13][CH2:14]Cl.[C:16](=[O:19])([O-])[O-].[K+].[K+].[Cl:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[N:29]1[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]1.[C:35](=O)([O-])[O-].[Na+].[Na+].[I-].[K+].[H-].[H-].[H-].[H-].[Li+].[Al+3].[OH-].[Na+... | 1 |
BrC=1C(=C(C=C2C(=NC(=NC12)Cl)N)OC)OC>>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NC2=C(C(=C(C=C2C(=N1)N)OC)OC)Br | 5 |
[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6](O)=[O:7])=[CH:4][C:3]=1[CH3:11].S(Cl)([Cl:14])=O>>[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([Cl:14])=[O:7])=[CH:4][C:3]=1[CH3:11] | 1 |
C([Mg][Br:4])C.[N:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]#[N:12].CO.[BH4-].[Na+].[CH2:17]1[CH2:21]OCC1>>[Br:4][C:10]1[N:5]=[C:6]([CH:11]([NH2:12])[CH2:21][CH3:17])[CH:7]=[CH:8][CH:9]=1 | 1 |
Cl.C(=O)(OC)C=1C=C(C(OC)=N)C=CC1.NC1=C(C=C(C=C1)N1CCCC1)O>>N1(CCCC1)C=1C=CC2=C(N=C(O2)C=2C=C(C(=O)O)C=CC2)C1 | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.CC1=NC=CC(=C1)C=1C=CC2=C(N[C@H]3CCN2C3)N1>C1CCCO1.CO[H].ClCCl.CCN(CC)CC>CC1=NC=CC(=C1)C=1C=CC2=C(N([C@H]3CCN2C3)C(=O)N3CCCC3)N1 | 3 |
[O:1]=[C:2]1[N:7]2[CH:8]=[CH:9][CH:10]=[C:6]2[CH:5]=[C:4]([C:11]([O:13]C)=[O:12])[N:3]1[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1.[OH-].[Na+]>CCO.C1COCC1>[O:1]=[C:2]1[N:7]2[CH:8]=[CH:9][CH:10]=[C:6]2[CH:5]=[C:4]([C:11]([OH:13])=[O:12])[N:3]1[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1 | 2 |
CC1C=C(C)C=C(C)C=1S([O-])(=O)=O.[NH2:14][N+:15]1[CH:20]=[C:19]([CH2:21][OH:22])[CH:18]=[CH:17][C:16]=1[O:23][CH3:24].[CH2:25]([O:32][C:33](=[O:39])[C:34]#[C:35][CH:36]1[CH2:38][CH2:37]1)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>>[CH2:25]([O:32][C:33]([C:34]1[C:35]([CH:36]2[CH2:37][CH2:38]2)=[N:14][N:15]2[C:16]([O:... | 2 |
CS(Cl)(=O)=O.[C:6]([O:10][C:11]([N:13]1[CH2:18][CH2:17][CH:16]([CH2:19][OH:20])[CH2:15][CH2:14]1)=[O:12])([CH3:9])([CH3:8])[CH3:7].C(N(CC)CC)C.[F:28][C:29]1[C:34]([F:35])=[CH:33][CH:32]=[CH:31][C:30]=1[NH:36][C:37](=[O:56])[CH2:38][C:39]1[NH:43][N:42]=[C:41]([NH:44][C:45]2[C:54]3[C:49](=[CH:50][C:51](O)=[CH:52][CH:53]=... | 2 |
[N+](=[N-])=CP(OC)(OC)=O.O[C@]1([C@@H]([C@]2(CCCC(C2CC1)(C)C)C)C=O)C>CC(C)(C)[O-].[K+].C1CCCO1.[Cl-].[NH4+]>C(#C)[C@H]1[C@@](CCC2C(CCC[C@]12C)(C)C)(O)C | 3 |
C1(CCCC1)OC=1C=C(C=CC1OC)N(C1=CC=C(OCC(=O)OCC)C=C1)CC=1C=NC=CC1>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C1(CCCC1)OC=1C=C(C=CC1OC)N(C1=CC=C(OCCO)C=C1)CC=1C=NC=CC1 | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][C:3]=1[C:9]1[N:10]=[C:11]2[N:16]=[CH:15][CH:14]=[CH:13][N:12]2[C:17]=1[C:18]1[N:22]([C:23]2[CH:28]=[CH:27][C:26]([Cl:29])=[CH:25][CH:24]=2)[N:21]=[N:20][N:19]=1.[H][H]>Cl.C(O)C.[Pt](=O)=O>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][C:3]=1[C:9]1[N:10]=[C:11]2[NH:16][CH2:15][... | 2 |
CC1=CC=2N(C=C1)N=NC2C(=O)OC>C1CCCO1.CO[H].[Na+].[BH4-].Cl.[Cl-].[Li+]>CC1=CC=2N(C=C1)N=NC2CO | 3 |
C(CC1=CC=CC=C1)C1=C(CN(CC)C2=CC=C(C(=O)O)C=C2)C=CC=C1>>C(CC)NC(C1=CC=C(C=C1)N(CC1=C(C=CC=C1)CCC1=CC=CC=C1)CC)=O | 5 |
C(C)(C)(C)OC(N[C@@H]1CC[C@@H](CC1)N)=O.FC=1C=NC(=C(C(=O)O)C1)N[C@@H]1CC[C@H](CC1)C(=O)OC>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O.ON1N=NC2=C1N=CC=C2.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)OC(=O)N[C@H]1CC[C@H](CC1)NC(=O)C=1C(=NC=C(C1)F)N[C@@H]1CC[C@H](CC1)C(=O)OC | 3 |
[C:1]([O:5][C@@H:6]([C:12]1[C:13]([CH3:34])=[N:14][C:15]([CH3:33])=[C:16]([C:26]2[CH:31]=[CH:30][C:29](O)=[CH:28][CH:27]=2)[C:17]=1[N:18]1[CH2:23][CH2:22][C:21]([CH3:25])([CH3:24])[CH2:20][CH2:19]1)[C:7]([O:9]CC)=[O:8])([CH3:4])([CH3:3])[CH3:2].[CH3:35][C:36]1[S:40][C:39]([CH2:41][CH2:42][OH:43])=[CH:38][CH:37]=1.C1C=C... | 1 |
C(=O)([O-])[O-].[Cs+].[Cs+].[NH:7]1[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[C:10]2[C:9]([C:16]#[N:17])=[N:8]1.[F:18][C:19]1[CH:26]=[CH:25][CH:24]=[CH:23][C:20]=1[CH2:21]Br.Cl>CN(C=O)C.CS(C)=O>[F:18][C:19]1[CH:26]=[CH:25][CH:24]=[CH:23][C:20]=1[CH2:21][N:7]1[C:11]2=[N:12][CH:13]=[CH:14][CH:15]=[C:10]2[C:9]([C:16]#[N:17])=[... | 2 |
[CH3:1][CH:2]([N:4]1[C:12](/[CH:13]=[CH:14]/[C@H:15]([OH:24])[CH2:16][C@H:17]([OH:23])[CH2:18][C:19]([O:21]C)=[O:20])=[C:11]([C:25]2[CH:30]=[CH:29][C:28]([F:31])=[CH:27][CH:26]=2)[C:10]2[C:5]1=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH3:3].[OH-].[Na+:33]>ClCCl>[CH3:3][CH:2]([N:4]1[C:12](/[CH:13]=[CH:14]/[CH:15]([OH:24])[CH2:16][C... | 1 |
[N+](C1C=CC(O[C:9]([O:11][C:12]2[CH:13]=[N:14][CH:15]=[C:16]([CH:21]=2)[C:17]([O:19][CH3:20])=[O:18])=[O:10])=CC=1)([O-])=O.C(#N)C.Cl.[NH:28]1[CH2:33][CH2:32][CH:31]([CH2:34][CH2:35][C:36]2[CH:37]=[C:38]([CH:41]=[CH:42][CH:43]=2)[C:39]#[N:40])[CH2:30][CH2:29]1>CCOC(C)=O>[C:39]([C:38]1[CH:37]=[C:36]([CH2:35][CH2:34][CH:... | 1 |
[Br-].[C:2]([CH2:5][CH2:6][CH2:7][CH2:8][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)([OH:4])=[O:3].O[CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][C:38](=O)[CH3:39]>O1CCCC1>[CH3:39]/[C:38](/[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33][CH2:32][CH2:31][CH2:30][CH3:29])=[CH:8]/[CH2:7][CH2:6][CH2:5][C:2... | 1 |
C(C1=CC=CC=C1)Br.OC=1C=C(C=O)C=CC1O>>C(C1=CC=CC=C1)OC=1C=C(C=O)C=CC1O | 5 |
CI.ClC1=NC=C(C=C1Cl)C=1OC(=CN1)CC>>ClC=1C(=C(C=NC1Cl)C=1OC(=CN1)CC)C | 5 |
Cl.Cl.[Cl:3][C:4]1[C:13]([NH2:14])=[CH:12][C:7]([C:8]([O:10][CH3:11])=[O:9])=[CH:6][C:5]=1[NH2:15].[CH3:16][O:17][CH2:18][C:19](Cl)=[O:20]>N1C=CC=CC=1>[CH3:16][O:17][CH2:18][C:19]([NH:14][C:13]1[CH:12]=[C:7]([CH:6]=[C:5]([NH:15][C:19](=[O:20])[CH2:18][O:17][CH3:16])[C:4]=1[Cl:3])[C:8]([O:10][CH3:11])=[O:9])=[O:20] | 1 |
C(#C)C1=NNC2=CC=CC=C12.N(=[N+]=[N-])C1=CC=C(C=C1)Br>>BrC1=CC=C(C=C1)N1N=NC(=C1)C1=NNC2=CC=CC=C12 | 5 |
C(C)OC1=CC=C(C=C1)S(=O)(=O)Cl.N1=C(C=CC=C1)CNCC1=CC=C(C#N)C=C1.COC(C1=CC=C(C=C1)N(S(=O)(=O)C1=CC=C(C=C1)OC)CC1=CC=CC=C1)=O>>C(#N)C1=CC=C(CN(S(=O)(=O)C2=CC=C(C=C2)OCC)CC2=NC=CC=C2)C=C1 | 3 |
C(=O)(OC(C)(C)C)NC(=NC(=O)OC(C)(C)C)N1N=CC=C1.C1(CC1)NC(=O)[C@@H]1N(CCC1)C1=CC=C(C=C1)N>>C(C)(C)(C)OC(=O)N/C(=N/C(=O)OC(C)(C)C)/NC1=CC=C(C=C1)N1[C@@H](C(=O)NC2CC2)CCC1 | 5 |
[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH:10]=[C:9]([C:12]([O:14]CC)=[O:13])[CH:8]=[CH:7]2.[OH-].[Na+]>O1CCOCC1>[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH:10]=[C:9]([C:12]([OH:14])=[O:13])[CH:8]=[CH:7]2 | 1 |
[CH2:1]([C:8]1[CH:9]=[C:10]([CH:15]=[CH:16][N:17]=1)[C:11]([O:13][CH3:14])=[O:12])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(O)(=O)C>O=[Pt]=O.CO>[CH:2]1([CH2:1][CH:8]2[CH2:9][CH:10]([C:11]([O:13][CH3:14])=[O:12])[CH2:15][CH2:16][NH:17]2)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1 | 1 |
FC(S(=O)(=O)OC)(F)F.N[C@@H]1CC[C@H](OC1)CN1CCC2(CN(C2)C2=NC=NC=C2OC2=C(C(=O)N(C(C)C)C(C)C)C=C(C=C2)F)CC1.N1(C=NC=C1)S(=O)(=O)N1CC2(C1)COCC2>CC#N.ClCCl>C1N(CC12COCC2)S(=O)(=O)N[C@@H]2CC[C@H](OC2)CN2CCC1(CN(C1)C1=NC=NC=C1OC1=C(C(=O)N(C(C)C)C(C)C)C=C(C=C1)F)CC2 | 3 |
[C:1]1([O:7][C:8]([NH:10][C:11]2[CH:19]=[C:18]3[C:14]([CH:15]=[CH:16][N:17]3[CH2:20][C:21]3[C:26]([Cl:27])=[CH:25][CH:24]=[CH:23][C:22]=3[Cl:28])=[CH:13][CH:12]=2)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH:29]1[CH2:33][CH2:32][CH2:31][CH2:30]1.[C:34](O)(=O)C.C=O>CO.O1CCOCC1.O>[C:1]1([O:7][C:8]([NH:10][C:11]2[CH:19]=... | 2 |
I[C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1.O=S(Cl)Cl.[N:15]1([CH2:20][CH2:21][O:22][C:23]2[CH:28]=[CH:27][C:26]([C:29]3[S:33][C:32]4[CH:34]=[CH:35][CH:36]=[CH:37][C:31]=4[CH:30]=3)=[CH:25][CH:24]=2)[CH2:19][CH2:18][CH2:17][CH2:16]1.[C:38]([O-:41])([OH:40])=O.[Na+].Cl[CH2:44][CH2:45]Cl>CN(C=O)C.Cl[Ti... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C@:9]2([C:24]([F:27])([F:26])[F:25])[CH2:13][C:12]([C:14]3[CH:22]=[CH:21][C:17]([C:18]([OH:20])=O)=[C:16]([CH3:23])[CH:15]=3)=[N:11][CH2:10]2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.FC(F)(F)C([O-])=O.[O:35]=[S:36]1(=[O:41])[CH2:39][CH:38]([NH2:40])[CH2:37]1.ON1C2C=CC=NC=2N=N1.Cl.CN(C)CCCN=C=NCC>ClCCl.C(O... | 1 |
[Sn].[CH:2]1([N:7]2[C:12]3[N:13]=[C:14]([NH:18][C:19]4[CH:24]=[CH:23][C:22]([N:25]5[CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27][CH2:26]5)=[CH:21][CH:20]=4)[N:15]=[C:16]([CH3:17])[C:11]=3[CH:10]=[C:9]([C:38]3[S:39][CH:40]=[CH:41][N:42]=3)[C:8]2=[O:43])[CH2:6][CH2:5][CH2:4][CH2:3]1>>[CH:2]1([N:7]2[C:12]3[N:13]=[C:14]([... | 2 |
[Cl:1][C:2]1[C:3]([N+:15]([O-])=O)=[C:4]([NH:8][CH:9]([CH2:13][CH3:14])[C:10](O)=[O:11])[CH:5]=[CH:6][CH:7]=1.Cl.[OH-].[K+]>CCO>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]2[C:3]=1[NH:15][C:10](=[O:11])[CH:9]([CH2:13][CH3:14])[NH:8]2 | 2 |
C(#N)C1=CC=C(CN2C=NC=C2CCC=CC(=O)OCC)C=C1>CC(C)(C)[O-].[K+].C1CCCO1.Cl>C(#N)C1=CC=C(C=C1)C1C(CCC=2N1C=NC2)CC(=O)OCC | 3 |
NC1=C(C=C(C=C1)Br)S.C(C#CCCCC)(=O)Cl>>C(CCCCCC)C=1SC2=C(N1)C=CC(=C2)Br | 5 |
[C-]#N.[Zn+2].[C-]#N.BrC1=NC(=CC=C1)OC1=CC=CC=C1>>C(#N)C1=NC(=CC=C1)OC1=CC=CC=C1 | 5 |
BrC1=CC=C(C=N1)C1=NC2=CC=CC=C2C(N1C1=CC=C(C=C1)Cl)=O>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC(C)(C)[O-].[Na+].C(C)NCC.C1(=CC=CC=C1)P([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2]>ClC1=CC=C(C=C1)N1C(=NC2=CC=CC=C2C1=O)C=1C=NC(=CC1)N(CC)CC | 3 |
[Cl:1][C:2]1[C:10]2[N:9]=[C:8]3[N:11]([C:15]4[C:20]([CH3:21])=[CH:19][C:18]([Cl:22])=[CH:17][C:16]=4[Cl:23])[CH2:12][CH2:13][CH2:14][N:7]3[C:6]=2[C:5]([CH:24]([NH2:27])[CH2:25][CH3:26])=[CH:4][CH:3]=1.C(N(CC)CC)C.[C:35](OC(=O)C)(=[O:37])[CH3:36]>O1CCCC1.C(=O)(O)[O-].[Na+]>[Cl:1][C:2]1[C:10]2[N:9]=[C:8]3[N:11]([C:15]4[C... | 1 |
[CH3:1][C:2]1[N:3]([CH2:9][C:10]2[S:11][CH:12]=[CH:13][CH:14]=2)[C:4]([CH2:7][CH3:8])=[CH:5][N:6]=1.C=[O:16]>CS(C)=O>[CH2:7]([C:4]1[N:3]([CH2:9][C:10]2[S:11][CH:12]=[CH:13][CH:14]=2)[C:2]([CH2:1][OH:16])=[N:6][CH:5]=1)[CH3:8] | 2 |
[H-].[Na+].[CH3:3][O:4][CH2:5][CH2:6][OH:7].[F:8][C:9]1[CH:10]=[C:11]([CH:24]=[CH:25][CH:26]=1)[CH2:12][NH:13][C:14]([NH:16][C:17]1[S:21][N:20]=[C:19]([CH2:22]Cl)[N:18]=1)=[O:15].ClCCl>C1COCC1>[F:8][C:9]1[CH:10]=[C:11]([CH:24]=[CH:25][CH:26]=1)[CH2:12][NH:13][C:14]([NH:16][C:17]1[S:21][N:20]=[C:19]([CH2:22][O:7][CH2:6]... | 1 |
C([O:8][NH:9][C:10](=[O:43])[CH:11]([CH2:30][CH2:31][N:32]1[C:40](=[O:41])[C:39]2[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=2)[C:33]1=[O:42])[C:12]1([CH2:26][CH:27]([CH3:29])[CH3:28])[CH2:16][CH2:15][N:14]([CH2:17][CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:13]1=[O:25])C1C=CC=CC=1>[Pd].[OH-].[OH-].[Pd+2]>[O:41... | 1 |
[CH3:1][O:2][CH2:3][C:4](=[C:12]1[CH2:16][CH2:15][N:14]([C:17]([O:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)=[O:18])[C:13]1=O)[NH:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.N1C(=O)NC(=O)NC1=O.COC(OC)(C)C>CC(C)=O>[CH3:1][O:2][CH2:3][C@H:4]1[C@H:12]2[CH2:16][CH2:15][N:14]([C:17]([O:19][CH2:20][C:21]3[CH... | 1 |
[CH3:1][C:2]1([C:7]2[O:11][C:10]([CH2:12][N:13]3[CH:17]=[C:16]([NH2:18])[CH:15]=[N:14]3)=[CH:9][CH:8]=2)[O:6]CCO1.[C:19]1([C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=2)[CH:24]=[CH:23][CH:22]=[C:21]([C:25]2[O:29][CH:28]=[N:27][C:26]=2[C:30](O)=[O:31])[CH:20]=1>>[C:2]([C:7]1[O:11][C:10]([CH2:12][N:13]2[CH:17]=[C:16]([NH... | 1 |
N1CC(C1)CN1C(CCC1)C1=C(C=CC=C1)C1CC1>>N1C=CC=2C1=NC=C(C2)OC2=C(C(=O)OC)C=CC(=C2)N2CC(C2)CN2C(CCC2)C2=C(C=CC=C2)C2CC2 | 5 |
NC1=CC(=NC(=C1C#N)Br)NC(C)=O.[I-].C(CC)[Zn+]>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC1=C(C=CC=C1)P(C1=C(C=CC=C1)C)C1=C(C=CC=C1)C>NC1=CC(=NC(=C1C#N)CCC)NC(C)=O | 3 |
[Si](C)(C)(C(C)(C)C)O[C@@H]1C[C@H](N(C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)C(=O)OC>CO[H].[Na+].[BH4-].[Cl-].[Li+]>[Si](C)(C)(C(C)(C)C)O[C@@H]1C[C@H](N(C1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)CO | 3 |
[BH3-]C#N.[Na+].[Br:5][C:6]1[CH:12]=[CH:11][C:9]([NH2:10])=[C:8]([O:13][C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=2)[CH:7]=1.[C:22]([N:29]1[CH2:35][CH2:34][CH2:33][C@H:30]1[CH:31]=O)([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23]>CO.CC(O)=O>[C:25]([O:24][C:22]([N:29]1[CH2:35][CH2:34][CH2:33][C@H:30]1... | 2 |
FC(C(=O)C1=CN(C2=CC(=CC=C12)C(F)(F)F)C)(F)F>CO[H].[OH-].[Na+]>CN1C=C(C2=CC=C(C=C12)C(F)(F)F)C(=O)O | 3 |
COC1=C(C=CC(=C1)OC)CNC1=NC=CC2=C1C(=NN2)I>C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>IC1=NNC2=C1C(=NC=C2)N | 3 |
[O:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH:2]1[N:7]1[C:11](B2OC(C)(C)C(C)(C)O2)=[CH:10][CH:9]=[N:8]1.Br[C:22]1[CH:27]=[CH:26][C:25]([Cl:28])=[C:24]([Cl:29])[CH:23]=1.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=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[Cl:28][C:25]1[CH:26]=[C:27](... | 1 |
CC=1C(=NOC1C=C)C(=O)OCC>C1CCCO1.CO[H].[OH-].[Na+]>CC=1C(=NOC1C=C)C(=O)O | 3 |
[Br-].C(C)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.BrC1=C(C=O)C(=CC(=C1)OCOC)Cl>CC(C)(C)[O-].[K+].O.C1CCCO1>BrC1=C(C(=CC(=C1)OCOC)Cl)C=CC | 3 |
S([O-])([O-])(=O)=[O:2].[Na+:6].[Na+].[O-:8][Si:9]([O-:11])=[O:10].[Na+].[Na+]>>[Si:9]([O-:2])([O-:11])([O-:8])[O-:10].[Na+:6].[Na+:6].[Na+:6].[Na+:6] | 1 |
P([O:5][CH2:6][C@@H:7]([OH:16])[C@@H:8]([OH:15])[C@H:9]([OH:14])[C:10](=[O:13])[CH2:11][OH:12])(O)(O)=O.C1N=C(N)C2N=CN([C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5C=C(C(N)=O)CC=C5)[C@H](O)[C@@H]4O)(O)=O)(O)=O)[C@@H](O)[C@H]3O)C=2N=1.P(OC[C@@H](O)[C@@H](O)C=O)(O)(O)=O>C(O)C(N)(CO)CO.Cl>[OH:12][CH2:11][C:10]([C@H:9]([C@@H:8](... | 1 |
Cl.Cl.C[C@@H]1OCC2([C@@H]1N)CCNCC2.ClC1=NC=CC2=C1C=NN2COCC[Si](C)(C)C>C(C)(C)N(C(C)C)CC.CC(C)O>C[C@@H]1OCC2([C@@H]1N)CCN(CC2)C2=NC=CC1=C2C=NN1COCC[Si](C)(C)C | 3 |
[C-]#N.[Na+].C(C1=CC=CC=C1)OC=1C=C(CCl)C=CC1>O.C(C)OCC.CS(=O)C>C(C1=CC=CC=C1)OC=1C=C(C=CC1)CC#N | 3 |
[NH2:1][C:2]1[C:7]([N+:8]([O-])=O)=[C:6](Cl)[N:5]=[C:4]([C:12]2[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=2)[N:3]=1.C(N(CC)CC)C.[H][H].O>CO.C(OCC)(=O)C.[Pd]>[NH2:1][C:2]1[C:7]([NH2:8])=[CH:6][N:5]=[C:4]([C:12]2[CH:13]=[CH:14][C:15]([F:18])=[CH:16][CH:17]=2)[N:3]=1 | 1 |
C(#N)CC(=O)O.Cl.N1CCC(CC1)C1=CC=C(C=C1)NC=1N=C(N=NC1C(=O)N)N1C[C@@H](CCC1)NC(=O)N1CCCCC1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>C(#N)CC(=O)N1CCC(CC1)C1=CC=C(C=C1)NC=1N=C(N=NC1C(=O)N)N1C[C@@H](CCC1)NC(=O)N1CCCCC1 | 3 |
[CH:1]1[C:6](=[O:7])[C:5]([OH:8])=[CH:4][O:3][C:2]=1[CH2:9][OH:10].C(=O)([O-])[O-].[K+].[K+].[I-].[K+].Cl[CH2:20][CH2:21][N:22]1[CH2:26][CH2:25][CH2:24][CH2:23]1>CC(=O)CC>[OH:10][CH2:9][C:2]1[O:3][CH:4]=[C:5]([O:8][CH2:20][CH2:21][N:22]2[CH2:26][CH2:25][CH2:24][CH2:23]2)[C:6](=[O:7])[CH:1]=1 | 1 |
C([O-])([O-])=O.[Na+].[Na+].[OH-].[Na+].[NH2:9][C@H:10]([C:14]([OH:16])=[O:15])[CH:11]([CH3:13])[CH3:12].Cl[C:18]([O:20][CH3:21])=[O:19]>>[CH3:21][O:20][C:18]([NH:9][C@@H:10]([CH:11]([CH3:13])[CH3:12])[C:14]([OH:16])=[O:15])=[O:19] | 1 |
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