image imagewidth (px) 35 3.4k | E-SMILES stringlengths 6 628 |
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CC=CC=CC(=O)CC1=CC(=O)C(C)=C(OC)C1=O<sep> | |
CNC1C=CC(/C=C/C2C=NC(OCC*)=CC=2)=CC=1<sep><a>15:<dum></a> | |
CN1CCN(c2c[s+]([O-])c3ccccc23)CC1<sep> | |
CC1CCC(CC2CCC(CC3CC(C)CC(C4C=CC(Br)=CC=4)C3)C2)C1<sep> | |
[N+](c1ccc(C(=O)c2c(C)c(OC)c3ccccc3c2OC)cc1)(=O)[O-]<sep> | |
C(/C=C/c1ccc(O)cc1*)(=O)O<sep><a>10:R</a> | |
c1(/C=C/C(O)(C)c2ccccc2)ccccc1<sep> | |
*CC(CO)O<sep><a>0:<dum></a> | |
CCNC(=O)c1ccc(-c2csc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)n2)cc1<sep> | |
*C(c1ccc(N2CCCC2)cc1)c1ccc(C(F)(F)F)cc1<sep><a>0:CO2Me</a> | |
CC(C)c1cc(Nc2nc(Nc3ccc4c(=O)[nH][nH]c4c3)nc3ccccc23)n[nH]1<sep> | |
COC(=O)*NC(=O)C1*N1C(=O)OC(C)(C)C<sep> | |
N1(*)N=CC(*)=C1*<sep><a>1:<dum></a><a>5:R6</a><a>7:R5</a> | |
C12C3(C)C(=O)N(C)C4C=CC=C(CC=1C(*)=C(*)C(*)=C2*)C3=4<sep><a>15:D</a><a>17:D</a><a>19:D</a><a>21:H</a> | |
*C(NC(C)(C)C)=O<sep><a>0:<dum></a> | |
COC(=O)c1cc(C2CC2)c2c(c1)NC(=O)/C2=C\Nc1ccc2c(c1)CCN2C(=O)c1cccnc1<sep> | |
C1(C=CC=CC=1)C(C(/C=C/*C)(C)C)=O<sep><a>10:CH[2]?n</a> | |
*C(C)(C)C<sep><a>0:<dum></a> | |
C1CNCCN1<sep> | |
*/C(=C(/*)\*)/*<sep><a>0:R[1]</a><a>3:R</a><a>4:COOH</a><a>5:Ph</a> | |
C(Cc1c(C)ccc(F)c1I)(=O)O<sep> | |
*CCCC*<sep><a>0:R</a><a>5:Ar</a> | |
*C(*)(O)CCC(=O)c1ccc(Cl)cc1<sep><a>0:CO2Me</a><a>2:CO2Me</a> | |
CC#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C<sep> | |
C(c1ccc(-c2ccc(C)c(C)c2)cc1)(OC)=O<sep> | |
*C1CCN(*)CC1<sep><a>0:<dum></a><a>5:<dum></a> | |
C(c1cccc2cccc(C=C)c12)=O<sep> | |
CN(C)c1ccc(-c2cc(-c3cc4n(n3)CCCNC4=O)ccn2)cc1<sep> | |
*OCC(CC1N(C)CCC1)O<sep><a>0:<dum></a> | |
Oc1cccc(-c2cn3ccccc3n2)c1<sep> | |
CCOC(=O)C(Br)c1ccccc1<sep> | |
Cc1cc(C)cc(Sc2cccc(C(=O)O)c2)c1<sep> | |
O=C1CC2C(=O)CC3C(=O)CC1C23<sep> | |
O=C1N(*)C(=O)C(C2C(CC3C(O)=CC=CC=3)=CC=CC=2)=C1<sep><a>3:Ph</a> | |
C1=CC=C(*)C=C1<sep><r>0:R[8]?n</r><a>4:CO2B</a> | |
C=CC(=O)OCCN1C(=O)C2=C(CCCC2)C1=O<sep> | |
O=S(CC1C=CC=CC=1)CC1C=CC=CC=1<sep> | |
O(CC(OC(C)=O)c1ccccc1)C(C)=O<sep> | |
*C1C=CC(OC2C=CN=CC=2)=CC=1<sep><a>0:<dum></a> | |
COc1cc(NC(=O)c2cccc3ccccc23)ccc1C(=O)N1CCN(Cc2ccc(F)c(Cl)c2)CC1<sep> | |
O(c1ccc(CCOS(=O)(=O)[O-])cc1)C(C)=O<sep> | |
O=C(CBr)c1ccccc1<sep><r>0:R[4]</r><r>0:Br</r> | |
Brc1ccc2[nH]ccc2c1<sep> | |
C(c1c(Sc2ccccc2)n(-c2ccc(C#N)cc2)cn1)(OC)=O<sep> | |
C1C=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=1<sep> | |
C(CC1=NOC(=O)C1=C1CCCC1)(OC)=O<sep> | |
O=C(O)CCC=Cc1ccc2ccccc2c1<sep> | |
Fc1c(F)c(F)c(CBr)c(CBr)c1F<sep> | |
C(C(=O)O)(F)(F)F<sep> | |
COC1=NC=C(C2=NC(C(=O)NC(=N)N)=C(N)N=C2N)C=N1<sep> | |
C(c1ccc(N)cc1)(OCC)=O<sep> | |
O=C1C=CCC1<sep> | |
*C1CC2C(CC2)C1<sep><a>0:<dum></a> | |
CCc1ccccc1<sep> | |
c1cnc2c(n1)CCCC2<sep> | |
NC1C2N(C(=CC=2C(N*)=O)C2C=CN=CC=2)N=CN=1<sep><a>9:R[1]</a> | |
COc1ccc(/C=C/C(=O)N2CCCCC2)cc1OC<sep> | |
*/C(=C(/F)\F)/**C1C(I)=CC=CC=1<sep><a>0:Z</a><r>0:R</r><a>5:Y</a><a>6:X</a> | |
*CC1C(O)=C(*)C=CC=1<sep><a>0:<dum></a><r>0:R[2]</r><a>6:<dum></a> | |
C12OC1C1OC1C1OC21<sep> | |
*C1C=CC(C(C2C=CC=CC=2)=O)=CC=1<sep><a>0:SCN</a> | |
O(c1ccc2c(Br)c(OCOC)ccc2c1Br)COC<sep> | |
C=CC(OCC)=O<sep> | |
*CC1C(F)=CC=CC=1<sep><a>0:<dum></a> | |
CC(C)(C)OC(=O)n1c2cnc(C#N)cc2c2cc(-c3ccc(CO)cc3)cnc12<sep> | |
CC1(CN(*)C(C)(C)C1)C<sep><a>4:Dipp</a> | |
C(c1ccc(CSC#N)cc1)#N<sep> | |
C*C(COC(C1SC=CC=1)=O)=O<sep><a>1:CH[2]</a> | |
C1CC(C(=O)OC)C1C(=O)OC<sep> | |
[H][C@@]1(C(=O)N2CCSC2)CC(=O)CN1C(=O)OC(C)(C)C<sep> | |
*C(=C)C(=O)N(*)c1ccc(Cl)cc1Br<sep><a>0:Ph</a><a>6:Me</a> | |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC<sep> | |
*c1cc(C(=O)c2ccccc2O)cc2cc(-c3ccc(Cl)cc3)oc12<sep><a>0:Ph</a> | |
*c1nc2c(*)c(*)c(-n3ncs3)nn2c1-c1ccnc2[nH]ccc12<sep><a>0:R[7]</a><a>5:R[4]</a><a>7:R[3]</a> | |
c1ccc2c(c1)[nH]c1ccccc12<sep> | |
O(C(C/C=C/c1ccccc1)c1ccccc1)[Si](C(C)(C)C)(C)C<sep> | |
COC(=O)CCc1cccc(OC)c1<sep> | |
C(/C=C/c1ccc(Br)cc1)(OCC)=O<sep> | |
C(c1ccc(/C=C/c2ccccn2)cc1)(F)(F)F<sep> | |
*c1ccc(-c2cccc(=O)n2-c2ccccn2)cc1<sep><a>0:Ac</a> | |
COC(=O)/C=C1\c2cccnc2C(=O)N1Cc1ccccc1<sep> | |
*C1=NN(C)N=N1<sep><a>0:<dum></a> | |
*c1ccc(C2=CC(*)(O)CN(*)C2)cc1<sep><a>0:Ac</a><a>8:Ph</a><a>12:Ts</a> | |
Cc1ccc(CO)cc1<sep> | |
C*Nc1ccc(-c2ccc(C(=N)N)cc2)cc1<sep> | |
*/C=N/*<sep><a>0:R</a><a>3:Ar</a> | |
CN1CCC(Nc2cccc3c2cc(-c2nc(CNC(=O)c4cccs4)ns2)n3CC(F)(F)F)CC1<sep> | |
CC1C(C2N=CC3C(=CN=C(C=3)NC(C3CC3)=O)C=2)=CC=C(C(CCCO)O)C=1<sep> | |
CC1(C)C=C[C@]2(CC(=O)[C@](C)(O)C[C@@H]2O)O1<sep> | |
O=CNc1ccccc1<sep> | |
Cc1ccc(CCCCBr)o1<sep> | |
O=c1[nH]c(=O)n(-c2ccc(CO)cc2)cc1CCO<sep> | |
*CC1C=CC(N2CCOCC2)=CC=1<sep><a>0:NHAc</a> | |
C=CCC(*)=P(*)(*)*<sep><a>4:CO2Me</a><a>6:Ph</a><a>7:Ph</a><a>8:Ph</a> | |
O=C(C([O-])=O)*<sep><a>5:R</a> | |
Nc1ccccc1-c1cc2cc(F)ccc2[nH]1<sep> | |
*N1N=NC(C(CC(O)=O)(C)C)=C1<sep><a>0:<dum></a> | |
CCCCNC(=O)NC1CCC(CN2C(=N)NC(CCCC)(CC3CCCCC3)C2=O)CC1<sep> | |
*N1CCC(c2nn(*)c(=O)n(CCCOC(=O)Cc3ccc4c(c3)C(=O)c3ccccc3CO4)c2=O)CC1<sep><a>0:Boc</a><a>8:Bn</a> | |
COc1ccc(NC2=CCCC2=O)cc1<sep> |