image imagewidth (px) 20 3.32k | SMILES stringlengths 6 789 |
|---|---|
C1(*)SCCS1<sep><a>1:<dum></a> | |
CC1N=C(N2[C@@]3([H])C[C@]([H])(N(CCO)C3)C2)N=C(NC2=NC=C3C(N=C(S3)C3=CN(C)N=C3)=C2)C=1<sep> | |
BrC1C(Cl)=CC(I)=C(F)C=1<sep> | |
O=C1C=CC2=CC=CC=C2O1.C1=CC=CC2=C1C=NN2.C12C=CC=CC=1N=CN2<sep><r>1:R</r><r>2:R</r><r>4:R</r> | |
C([H])(*)=O<sep><a>1:G1</a> | |
C(c1cc(S(NC(C)C)(=O)=O)ccc1OC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1c1ccc(Cl)cc1)#N<sep> | |
*CC1N(*)C(*)=NC=1*<sep><a>0:<dum></a><a>4:R[5]</a><a>6:CN</a><a>9:NO2</a> | |
COC(C1(N(*)C[C@H](O)C1)COCC1C=CC=CC=1)=O<sep><a>5:Boc</a> | |
O=CC(C1CC1)C1CC1<sep> | |
*C1=NC2C=CC=C(NC(=*)C3CN4CCC3CC4)C=2S1<sep><a>0:R[5]</a><r>1:R[3]</r><a>10:X</a> | |
N**<sep><a>1:CH2?p</a><a>2:D</a> | |
*C1SC(C)=C(Cl)N=1<sep><a>0:<dum></a> | |
C1*****1C<sep><a>1:C[3]</a><a>2:X[e]</a><a>3:C[2]</a><a>4:C[1]</a><a>5:X[b]</a> | |
*C(*)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2ccc(Cl)cn12<sep><a>0:CH3</a><a>2:CH3</a> | |
C1=CC2C(=C(C=CC=2)*)C(F)=C1F<sep><a>8:<dum></a> | |
C1C=CC=C(C(=O)[H])C=1C(=O)[H]<sep><r>0:R[19]</r> | |
C(c1ccc([C@@H]2CN(CC)C[C@H]2Cc2c3c(c(C)cc2C2CC2)n(C(=O)OC(C)(C)C)cc3)cc1)#N<sep> | |
N1(*)CC2(COC2)C1<sep><a>1:<dum></a> | |
C1C=CC(CC2C=CC(COC[C@@H]3NCCC3)=CC=2)=CC=1<sep> | |
*C1C(S(=O)(=O)OC)=CC=CC=1<sep><a>0:<dum></a> | |
C(C1=CC(C)=C2N=C(C3C(=O)NCC=C3N[C@@H](CO)CC3=CC=CC=C3)NC2=C1)#N<sep> | |
O=C(CN1CC(F)(F)C[C@H]1CO)Nc1ccc(Sc2nc(Nc3cc(C(F)F)[nH]n3)c3cccn3n2)cc1<sep> | |
*CCCOC<sep><a>0:NH</a> | |
O=C1NC(=O)C(N2C(=O)C3C(=CC=C(C=3)N3CC(*CO)C*3)C2=O)CC1<sep><a>18:CH2?0-3</a><a>22:CH2?0-3</a> | |
*SC1=CC=C(/C=C/C(=O)N2CCC(C(=O)O)(*)CC2)C(*)=C1*<sep><a>0:Ar</a><a>17:NHCOR</a><a>21:R[2]</a><a>23:R[1]</a> | |
**C(=O)O*<sep><a>0:HX</a><a>1:Ar[1]</a><a>5:R</a> | |
*C1[N+]([O-])=CC=CC=1<sep><a>0:<dum></a> | |
COC(=O)c1cc(Cl)sc1NC(=O)c1ccccc1<sep> | |
*c1ccc(N2CC3(*)CC3(C(=O)NC3CCOCC3)C2)c2cccnc12<sep><a>0:CN</a><a>8:CF3</a> | |
C1C(=O)C=C2[C@@H](F)CC3C4C[C@@H](C)[C@@](C(S)=O)(O)[C@@]4(C)C[C@H](O)[C@]3(F)[C@@]2(C)C=1<sep> | |
C[C@H]1CN(Cc2ccccc2)C[C@@H](C)[C@]1(O)c1ccc(F)cc1<sep> | |
CN1C(C2C=NC(NC([C@@H]([C@@H]3CC[C@@H](C)CC3)NC(C3N(C)N=CC=3)=O)=O)=CC=2)=C(C#N)C=N1<sep> | |
*CC1=CC=CN=C1N1CCCC1<sep><a>0:</a> | |
COc1ccc(Cn2ncc3c(O)cc(C)nc32)cc1<sep> | |
*C([C@@H](C1C2C(=CC=CC=2)NC=1)N)=O<sep><a>0:<dum></a> | |
C([C@]1([H])S[C@]([H])(C)CC1=O)(OCC)=O<sep> | |
*1=**=C(*)*=C1*<sep><a>0:X[4]</a><a>1:X[3]</a><a>2:X[2]</a><a>4:LG[5]</a><a>5:X[1]</a><a>7:LG[2]</a> | |
C1CNCC(C(F)F)*1<sep><a>8:NBoc</a> | |
C=CC(=O)Nc1cccc(NC(=O)C=C)n1<sep> | |
COC(=O)c1c(Oc2ccc(F)nc2C)ncc(C2CCCC2)c1C<sep> | |
CCOC(=O)C(C)P(=O)(OCC)OCC<sep> | |
*C1C=CC(C(C(*)*)*)=CC=1<sep><a>0:R</a><a>7:CN</a><a>8:CN</a><a>9:Me</a> | |
N1=CC(*)=C(*)N=C1*<sep><a>3:R[41]</a><a>5:R[44]</a><a>8:X</a> | |
*C1=CC(C2CCC(OCCCNC(N(*)O)=O)O2)=CC(*)=C1*<sep><a>0:R1</a><a>15:R[4]</a><a>21:R3</a><a>23:R2</a> | |
C1C=C(F)C(F)=C([C@H](C)*)C=1<sep><a>9:<dum></a> | |
C.C12C=C3OCOC3=CC1=NC1C3=CC4[C@@](O)(CC)C(=O)OCC=4C(=O)N3CC=1C=2/C=C/C1=CC(*)=C(*)C(*)=C1*<sep><a>35:R4</a><a>37:R3</a><a>39:R2</a><a>41:R1</a> | |
[N+](C1=CC(*)=C(SC2=NC3=CC=CC=C3S2)C(*)=C1)(=O)[O-]<sep><r>2:X</r><a>4:W</a><a>17:V</a> | |
C1C=C(N)C=C(OC2N=C(NC3C=CC(N4CCN(*)CC4)=C(*)C=3)C(C(N)=O)=NC=2*)C=1<sep><a>19:Me</a><a>23:OMe</a><a>31:Et</a> | |
COC1C(OC)=CC([C@@H]2NC3N(N=C(C=3)C3C(C)=CC4C=NNC=4C=3)[C@H](C(F)(F)F)C2)=CC=1<sep> | |
O=c1c2ccccc2*c2ccccc12<sep><a>8:X</a> | |
*N1C(=O)CCC(C)(*)C1<sep><a>0:R9</a><a>8:<dum></a> | |
*C1CC(O)(C)C1<sep><a>0:<dum></a> | |
O[C@@H]1[C@@]2([H])[C@]([H])([C@@H](CO2)OC2NC3C(=NC(=C(C=3)Cl)C3C=CC(C4C=CC=CC=4)=CC=3)N=2)OC1.*<sep><a>32:V</a> | |
S(C1C=CC=CC=1)(=O)(=O)CCC1(OC(=O)OC1)*<sep><a>17:R</a> | |
Cc1cc(-c2[nH]c3ccc(-c4nnc(C5CCN(C(=O)CN(C)C)CC5)[nH]4)cc3c2C(C)C)ccn1<sep> | |
C(#N)C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C5CC5)c24)C3)CCN1C(=O)OCc1ccccc1<sep> | |
C[C@@H]1CN(c2ccc(C#N)c3ncccc23)C[C@H](CN2CCN(c3ccccn3)CC2)O1<sep> | |
O(*)[C@@H]1CC2=CCC3C([C@@]2(C)CC1)CC[C@@]1(C)C3CC=C1C1C=NC=NC=1<sep><a>1:Ms</a> | |
O=C(O)[C@H]1CC[C@@]2(CCc3cc(Br)ccc32)CC1<sep> | |
*CSC1C(*)=CC=CC=1<sep><a>0:Ph</a><a>5:<dum></a> | |
CCCOC1C2CC[C@@H](N(C(=O)C)C=2C=CC=1C1C=NN(*)C=1)C<sep><r>2:R</r><a>21:R</a> | |
Cc1nn(C2CN(C(c3ccccc3)c3ccccc3)C2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc12<sep> | |
*OC(C(*)*)=O<sep><a>0:R[8]</a><a>4:OR[7]</a><a>5:R[6]</a> | |
O=C(NC1C2CC1C2NC([C@H]1OC2C(=CC(=CC=2)Cl)[C@@H](O)C1)=O)COC1C=C(F)C(Cl)=CC=1<sep> | |
*OC(=O)C(NP(Cl)(=O)O*)(*)*<sep><a>0:R[6]</a><a>10:Ar</a><a>11:R[4]</a><a>12:R[5]</a> | |
C(c1ccc(COc2cc3c(cc2OC)C2Cc4c(n(CO)c5ccc(OC)cc45)CN2CC3)cc1)(=O)O<sep> | |
BrCC1C(C2C=NN=CC=2)=CC(C(F)(F)F)=CC=1<sep> | |
C=CC(C1C=CC=CC=1)C(F)(F)C(=O)[Si](C)(C)C<sep> | |
*C1C=C(C(F)(F)F)C=CC=1OC1C=CC=CC=1<sep><a>0:<dum></a><r>1:X[2]</r><r>1:X[1]</r> | |
*C1=CC2=NC=C(*)C(NC3=C(*)C(*)=C(*)C(*)=C3*)=C2C=C1NC(=O)*C(CS)CS<sep><a>0:X2</a><a>7:NC</a><a>12:R</a><a>14:R</a><a>16:R</a><a>18:R</a><a>20:R</a><a>27:CH[2]?m</a> | |
*C1C(C(C)C)=CON=1<sep><a>0:<dum></a> | |
*C1C=C(C2=CC=CC=C2)ON=1<sep><a>0:COOH</a><r>1:R[1]?n</r> | |
N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)CNC(=O)[C@H](N)COC<sep> | |
C1CCNCC1.C*C(N(*)*)=*<sep><a>7:X</a><a>10:R[1]</a><a>11:R[2]</a><a>12:Y</a> | |
C1([C@@]2(OC)COCC2)N=C(C2C3C(=CN=C(C=3)NC(=O)C)N(C)C=2)C=C(OCCOC)C=1.CC(=O)NC1=NC=C2NC=C(C3C=C(OCCOC)C=C([C@@]4(OC)COCC4)N=3)C2=C1<sep> | |
CN([C@@H]1CC[C@H](*)CC1)C<sep><a>6:<dum></a> | |
Cn1nccc1C(=O)N[C@H](c1nc(-c2ccc(C3(C(=O)NCC4CCC4)CCCN3)cc2)n[nH]1)C1CCCCC1<sep> | |
O=C1CN([C@H]2C[C@@](O)(CO)C2)C[C@@H]2C[C@@H](c3c(O)ccc(Cl)c3Cl)CN12<sep> | |
**c1*c(*)nc2c1CCC2<sep><a>0:R[5]</a><a>1:Y</a><a>3:X</a><a>5:R[6]</a> | |
**C1C2N(C=C(C=2**)*)N=CN=1<sep><a>0:R2</a><a>1:X</a><a>8:Y</a><a>9:R1</a><a>10:R3</a> | |
O=CC1C=C(F)C(OC2C=C(Cl)C(Cl)=CC=2)=CC=1<sep> | |
N1(C(N2CCN(C(=O)OC(C(C)C)C(C)C)CC2)=O)C(=O)[C@H](CCCN)[C@H]1C(=O)OCC1C=CC=CC=1.OC(=O)C(F)(F)F<sep> | |
C1[C@H](C2CC2)[C@H]1B1OC(C)(C)C(C)(C)O1<sep> | |
*C1C2C(=CC=C(C=2)*C(*)(*)C(*)(*)N)N(*)N=1<sep><a>0:R[4]</a><a>8:X</a><a>10:R[2]</a><a>11:R[3]</a><a>13:R[1a]</a><a>14:R[1]</a><a>17:W</a><r>1:Y</r> | |
COc1ccc(Cn2cc(C(CC(=O)NCc3ccco3)c3cccc(Oc4ccccc4)c3)c3ccccc32)cc1<sep> | |
COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1<sep> | |
COc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cn2cnnc12<sep> | |
*c1cc(*)c(F)cc1F<sep><a>0:NO2</a><a>4:X</a> | |
COc1ccc(C(F)(F)C(=O)N[C@H](C(=O)Nc2ccc(C[C@H](NC(=O)CC)C(=O)N3CCN(C)CC3)cc2F)C2CCCCCC2)cc1<sep> | |
C1=CC(C2SC[C@H](C3SC[C@@H]([C@@H](O)[C@](C)(C)C4=N[C@](*)(C)CS4)N3)N=2)=C(O)C=C1<sep><a>19:COOH</a> | |
C1(=C(C)C2NC1=CC1C(C)=C(C(C)O*)C(=CC3NC(C=C4C(CC*)=C(C)C(C=2)=N4)=C(CC*)C=3C)N=1)C(C)*<sep><a>14:CH3</a><a>25:COOH</a><a>34:COOH</a><a>40:OH</a> | |
O=C(C*)C1=CC(*)=C(*)C=C1<sep><a>3:R[1]</a><a>7:RS</a><a>9:YO</a> | |
C1(*)=CC=NN1<sep><r>0:R[20]</r><a>1:<dum></a> | |
[Se](CCCNC(=O)CC1(CC)OCCc2c1[nH]c1c(CC)cccc21)C#N<sep> | |
*NC(C1C(*)=CC=CC=1)=O<sep><a>0:R</a><a>5:NO2</a> | |
C(F)(F)(F)CN(C(C1(C2C(=CC=CC=2)C2C1=CC=CC=2)CCCCCSC1NC=C(C(OCC)=O)N=1)=O)CC1C(OC)=CC(OCC2C=CC(*)=CC=2)=CC=1<sep><a>50:PS</a> | |
*C1=C(*)SC(NC(C=C)=O)=N1<sep><a>0:R[1]</a><a>3:R[2]</a> | |
**NN*<sep><a>0:R[4]</a><a>1:L</a><a>4:Boc</a> | |
C1(CCCC(NS(=O)(C2=CC=CC=C2)=O)C1O)*1C2C(CCCC2)*C2C1CCCC2<sep><r>1:R[5]</r><r>1:R[6]</r><r>3:R[1]</r><r>3:R[2]</r><r>4:R[3]</r><r>4:R[4]</r><a>17:A</a><a>24:B</a> | |
*(*)CN(*N)*<sep><a>0:CH[2]?n</a><a>1:B</a><a>4:CH[2]?m</a><a>6:A</a> |
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