SMILES
stringlengths 5
260
|
|---|
CC(=CN=NC(=[NH2+])N)Cc1ccccc1 |
CCOCC(=O)Nc1ccccc1C(=O)OC |
CCOCC(=O)Nc1ccc(cc1)C(=O)[O-] |
CCOCC(=O)Nc1cccc(c1)C(=O)C |
CCCCCCNC(=O)NCCC(=O)[O-] |
CCCCCCNC(=O)NCCCC(=O)[O-] |
c1cc2c(cc1CSCCO)non2 |
CN(C)C(=O)CSCCOc1ccccc1 |
Cc1ccc2c(c1)CCCN2S(=O)(=O)C |
CCOC(=O)COC(=O)c1ccccc1 |
CC[C@@H](C)[C@@H](C(=O)[O-])NC(=O)NCCC(C)C |
COCc1nc(no1)c2ccccc2OC |
CC(C)(C)C[C@@H](CC(=O)[O-])C(=O)OC |
CC(C)(C)C[C@H](CC(=O)[O-])C(=O)OC |
CC(C)C[C@H](C(=O)Nc1ccncc1)[NH3+] |
Cc1cc(n[nH]1)C(=O)N/N=C\c2ccc(cc2)F |
Cc1cc(n[nH]1)C(=O)N/N=C/c2ccc(cc2)F |
c1ccc(cc1)C2(CCCC2)C[NH2+]CCC(=O)N |
COCc1nc(no1)c2ccc(cc2)OC |
CCCCNC(=O)N[C@@H](CC(C)C)C(=O)[O-] |
COCc1nc(no1)c2cccc(c2)OC |
Cn1cnc2c1ccc(c2)NC(=O)CCC(=O)[O-] |
Cc1ccccc1c2nc(on2)CCCC(=O)N |
CN1CCN(CC1=O)C(=O)/C=C/c2ccccc2 |
COC(=O)C1CC[NH+](CC1)Cc2ccncc2 |
CCC(C)(C)C(=O)C(=O)N1CCC[C@@H]1C(=O)[O-] |
CC(C)[C@@H](C(=O)[O-])NC(=O)N1CCCCC1 |
CC(C)CCNC(=O)N[C@@H](C(C)C)C(=O)[O-] |
CCCNC(=O)N[C@@H](CC(C)C)C(=O)[O-] |
CCCCNC(=O)N[C@@H](C(C)C)C(=O)[O-] |
CCCCNC(=O)N[C@@H](C(C)C)C(=O)OC |
CC(C)CCNC(=O)N[C@@H](CC(C)C)C(=O)[O-] |
Cc1ccc(s1)/C=N\NC(=O)c2cc([nH]n2)C |
Cc1ccc(s1)/C=N/NC(=O)c2cc([nH]n2)C |
Cc1ccc(o1)/C=N\NC(=O)c2cc([nH]n2)C |
Cc1ccc(o1)/C=N/NC(=O)c2cc([nH]n2)C |
c1cc(ccc1/C=C/2\C(=O)NC(=[NH2+])S2)C(=O)[O-] |
CCN(CC)C(=O)CCCC(=O)N(CC)CC |
C(CO)Nc1c(c([nH+]c(c1F)F)F)F |
CCCNC(=O)c1cc2ccccc2c(=O)o1 |
c1c(onc1C(=O)N2CCOCC2)C3CC3 |
Cc1ccc(c(c1)C)C(=O)NCC(=O)[O-] |
Cc1ccc(c(c1)C(=O)NCC(=O)[O-])C |
c1cc(ccc1CO)OCCCCC(=O)[O-] |
c1ccc(cc1)C(=O)N2CC[C@]3(C2)CC[NH2+]C3 |
CC(C)C[C@@H](C(=O)OC)NC(=O)C(F)(F)F |
Cc1cccc(c1C)C(=O)NCC(=O)[O-] |
Cc1cccc(c1C(=O)NCC(=O)[O-])C |
CC(C)(C)CS(=O)(=O)NC(C)(C)C |
Cn1cc(cn1)C[NH2+]Cc2ccc3c(c2)OCO3 |
Cn1ccc(n1)C[NH2+]Cc2ccc3c(c2)OCO3 |
Cn1c(ccn1)C[NH2+]Cc2ccc3c(c2)OCO3 |
Cn1cc(cn1)CNc2ccc3c(c2)OCO3 |
Cn1cc(cn1)CNc2ccc3c(c2)OCCO3 |
Cn1ccc(n1)CNc2ccc3c(c2)OCO3 |
Cn1c(ccn1)CNc2ccc3c(c2)OCO3 |
Cn1c(ccn1)CNc2ccc3c(c2)OCCO3 |
Cn1cc(cn1)C[NH2+]CCc2ccccc2OC |
Cn1ccc(n1)C[NH2+]CCc2ccccc2OC |
Cn1ccc(n1)C[NH2+]CCc2ccc(cc2)OC |
CCn1ccc(n1)NC(=O)CCCC(=O)[O-] |
CCn1cc(cn1)NC(=O)CCCC(=O)[O-] |
CCn1c(c(cn1)NC(=O)CCCC(=O)[O-])C |
Cc1cc(nc(n1)NCC[NH3+])C(F)(F)F |
c1ccc(cc1)Sc2ccc3nnnn3n2 |
c1ccc(c(c1)/C=C/S(=O)(=O)N)Cl |
C[C@](c1cccc(c1)C(F)(F)F)(C(=O)[O-])O |
C[C@@](c1cccc(c1)C(F)(F)F)(C(=O)[O-])O |
c1ccc2c(c1)c(ncn2)NCCCCO |
COCCNc1c2ccc(cc2ncn1)C(=O)[O-] |
c1cnc(nc1C(F)(F)F)SCC(=O)[O-] |
COc1cc(cc(c1)OC)/C=C/C(=O)N |
CCN(C)S(=O)(=O)c1ccc(cc1)C(=O)C |
CCN(CC)C(=S)SCC(=O)OCC |
CC(=O)Oc1ccc(c(c1)OC)C(=O)OC |
c1cc(cc(c1)O)NC(=O)CSCC(=O)[O-] |
c1ccc(cc1)CNC(=O)COC(=O)C2CC2 |
CCOC(=O)CSc1nnc2n1cccc2 |
c1ccc2c(c1)cccc2CC(=O)OCC(=O)N |
c1cc(ccc1/C=C/C(=O)OCC(=O)N)Cl |
CN(C)C(=O)c1cc(=O)[nH]c2c1cccc2 |
COc1cccc(c1)NC(=O)COC(=O)C2CC2 |
CCOc1ccc(cc1)NC(=O)COC(=O)C |
C[C@H]1C[C@H]1C(=O)OCC(=O)NCc2ccccc2 |
C[C@@H]1C[C@H]1C(=O)OCC(=O)NCc2ccccc2 |
C[C@H]1C[C@@H]1C(=O)OCC(=O)NCc2ccccc2 |
C[C@@H]1C[C@@H]1C(=O)OCC(=O)NCc2ccccc2 |
CC(C)CNC(=O)c1c2ccccc2c(=O)[nH]n1 |
Cn1c(=O)ccc(n1)C(=O)Nc2ccccc2 |
CCNC(=O)c1ccc(c(c1OC)OC)OC |
c1cc(cc(c1)F)C(=O)OCC(=O)NC2CC2 |
CCS(=O)(=O)Nc1cc(ccc1C)C(=O)[O-] |
CCOc1ccccc1NC(=O)COC(=O)C |
C[C@@H](COC)[NH2+]C[C@@H](COc1ccccc1)O |
C[C@H](COC)[NH2+]C[C@@H](COc1ccccc1)O |
C[C@@H](COC)[NH2+]C[C@H](COc1ccccc1)O |
C[C@H](COC)[NH2+]C[C@H](COc1ccccc1)O |
COc1ccccc1NC(=O)Nn2cnnc2 |
Cc1cccc(c1O)C(=O)OCC(=O)NC2CC2 |
c1ccc(cc1)[C@@H](C[NH+]2CCC[C@H](C2)O)O |
Subsets and Splits