smiles
stringlengths 5
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c1cc2c(cc1Br)OC[C@@H](C2)C(=O)[O-] |
c1cc2c(cc1Br)OC[C@H](C2)C(=O)[O-] |
c1cc(ccc1C2(CCOCC2)CO)Br |
CC(C)(C)OC(=O)N(C)[C@@H](CC(C)(C)F)C(=O)[O-] |
c1ccc(cc1)COC(=O)N2CCC3(CC2)CC(=O)CO3 |
c1c(cc(c(c1F)Br)F)NC(=S)N |
Cc1cc(cc(c1NC(=S)N[NH3+])Br)F |
c1cc(c(cc1F)C(F)(F)F)NC(=S)N[NH3+] |
Cc1cc(c(cc1NC(=S)N[NH3+])F)Br |
Cc1cc(c(cc1Br)F)NC(=S)N[NH3+] |
Cc1cc(cc(c1Br)C)NC(=S)N[NH3+] |
COc1ccc(c(c1F)OC)I |
CCOC(=O)[C@@H]1Cn2c(ccn2)C[NH+](C1)Cc3ccccc3 |
CCOC(=O)[C@H]1Cn2c(ccn2)C[NH+](C1)Cc3ccccc3 |
C[C@]1(CC=C[C@H](C1)NC(=O)OC(C)(C)C)C(=O)[O-] |
C[C@@]1(CC=C[C@H](C1)NC(=O)OC(C)(C)C)C(=O)[O-] |
C[C@]1(CC=C[C@@H](C1)NC(=O)OC(C)(C)C)C(=O)[O-] |
C[C@@]1(CC=C[C@@H](C1)NC(=O)OC(C)(C)C)C(=O)[O-] |
CC(C)(C)OC(=O)Nc1ccc2c(ncn2c1)C(=O)[O-] |
CCCCn1c2ccccc2c(c(c1=O)C(=O)C)[O-] |
CCCCn1c2ccccc2c(c(c1=O)C(=O)C)[O-] |
c1ccc2c(c1)CC[NH2+][C@@H]2c3c(c4ccccc4oc3=O)[O-] |
c1ccc2c(c1)CC[NH2+][C@@H]2c3c(c4ccccc4oc3=O)[O-] |
c1ccc2c(c1)CC[NH2+][C@H]2c3c(c4ccccc4oc3=O)[O-] |
c1ccc2c(c1)CC[NH2+][C@H]2c3c(c4ccccc4oc3=O)[O-] |
COC(=O)[C@@H]1CC[NH+](Cc2n1ncc2)Cc3ccccc3 |
COC(=O)[C@H]1CC[NH+](Cc2n1ncc2)Cc3ccccc3 |
CC(C)(C)OC(=O)N(C)[C@H](CC(C)(C)F)C(=O)[O-] |
CN1c2ccc(cc2S(=O)(=O)N=C1Cl)Cl |
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)Oc2ccc(cc2)F)O |
CC(C)(C)OC(=O)NCCc1cccc(n1)OC |
Cn\1c(ns/c1=N/C#N)c2ccc(cc2)Cl |
c1cc(sc1)S(=O)(=O)c2nc(ns2)Cl |
Cc1cc(c2c(c1)N(C(=NS2(=O)=O)Cl)C)C |
c1cc(c(cc1OCC2OCCO2)F)Br |
Cc1cc(=O)c2c(cc(cc2o1)OC[C@@H]3CS3)[O-] |
Cc1cc(=O)c2c(cc(cc2o1)OC[C@H]3CS3)[O-] |
CCOC(=O)c1c(c(=O)cco1)OCc2ccccc2 |
CCOC(=O)/C(=C/c1cc(ccc1OC)C)/CC(=O)[O-] |
C[C@H](c1ccc(cc1)C(=O)n2ccc3c2[nH+]ccc3N)[NH3+] |
COc1cc(c(cc1OC)Br)CCO |
CC(C)(C)OC(=O)Nc1cnc(cc1C=O)OC |
CCOC(=O)c1c2c(on1)CCN(C2)C(=O)OC(C)(C)C |
CC(C)(C)OC(=O)N1CCC(CC1)(CO)c2cccnc2 |
c1c(c(cc(c1N)Cl)Br)C(=O)[O-] |
CCOC(=O)c1cc(c(cc1Br)OC)N |
COc1cc(c(cc1F)I)OC |
CC(C)(C)OC(=O)n1c2c(cn1)c(ncn2)Cl |
CCOC(=O)C(F)(F)P(=O)(OCC)OCC |
c1cc2c(cc1Cl)cc([nH]2)C(=O)NC[C@H]3CC[NH2+]C3 |
Cn1c(c2ccc(cc2n1)Br)C(=O)OC |
COc1cc(c(cc1I)N(=O)=O)F |
CCOC(=O)C(c1ccc(c(c1)OC)OC)(F)F |
CCOC(=O)[C@@](c1ccc(cc1)F)(C(F)(F)F)O |
CCOC(=O)[C@](c1ccc(cc1)F)(C(F)(F)F)O |
c1cc(c(cc1C(=O)N2CCC(=O)CC2)Cl)F |
c1cc(c(cc1F)OCC2OCCO2)Br |
c1cc(c(cc1Br)F)OCC2OCCO2 |
c1c(cc(c(c1OCC2OCCO2)F)F)Br |
c1c(c(cc(c1F)Br)F)OCC2OCCO2 |
c1cc(c(cc1Br)OCC2OCCO2)F |
c1c(cc(cc1F)Br)OCC2OCCO2 |
COc1ccc(cc1OCC2OCCO2)Br |
c1c(cc(cc1NC(=S)N[NH3+])F)C(F)(F)F |
c1ccc(c(c1)Cn2c3c(cc(cn3)F)c(n2)C(=[NH2+])N)F |
c1ccc(c(c1)Cn2c3c(cc(cn3)F)c(n2)C(=[NH2+])N)F |
Cc1c(c(nnc1Cc2ccccc2)N3CC[NH2+][C@@H](C3)C)C |
C[NH+](C)Cc1c[nH]c2c1c(ccn2)Br |
COc1cccc(c1)NC2(CCSCC2)C(=O)[O-] |
CC(C)(C)OC(=O)N1CCC(CC1)(c2nccs2)O |
CCOC(=O)C1CCN(CC1)c2ccc(cn2)F |
Cc1cccc(c1NS(=O)(=O)C)C2=N[C@@H](CO2)C(C)C |
COc1ccc(c(c1)OC)CNc2nncs2 |
c1cc2ncc(c(=O)n2cc1Br)Cl |
COC(=O)[C@@H]1CC[NH2+]C[C@H]1c2ccc(cc2)Cl |
CC[C@@H](C)[C@H](CO)NC(=O)OCc1ccccc1 |
CC[C@H](C)[C@H](CO)NC(=O)OCc1ccccc1 |
c1cc(cc(c1)Cl)C(=O)N[C@@H]2CCC[NH2+]CC2 |
c1cc(cc(c1)Cl)C(=O)N[C@H]2CCC[NH2+]CC2 |
COC(=O)c1c(c(=O)cco1)OCc2ccccc2 |
COc1cc(c(nc1OC)I)Cl |
CC1CN(S(=O)C=C1C)c2nc(sn2)SC |
CC1CN(S(=O)C=C1C)c2nc(sn2)SC |
COc1cc(cc(c1OC)OC)c2csc(n2)NN |
COc1ccc(c(c1)c2csc(n2)NN)OC |
Cc1cc(cc(c1[C@H]([C@@H](C(=O)[O-])[NH3+])C(C)C)C)O |
c1ccc(cc1)c2c(n3ccccc3n2)CN4CC[NH2+]CC4 |
Cc1ccc2nc(c(n2c1)c3csc(n3)NN)C |
Cc1ccc(o1)C(=O)c2cc3c(cc2N)OCCO3 |
Cc1ccc(o1)C(=O)c2cc(c(cc2N)OC)OC |
CCOC(=O)[C@@H](c1ccc(cc1)N)N2CCCCCC2=O |
CCOC(=O)[C@H](c1ccc(cc1)N)N2CCCCCC2=O |
COc1cccc(c1)C(=O)c2ccc(cc2)N3CC[NH2+]CC3 |
Cc1c(c(no1)c2ccccc2)C(=O)CC(=O)OC |
CCOC(=O)[C@@H](c1ccc(cc1)O)N2CCCCCC2=O |
CCOC(=O)[C@H](c1ccc(cc1)O)N2CCCCCC2=O |
CCOC(=O)[C@@H](c1ccc(cc1)O)N2CCCCC2=O |
CCOC(=O)[C@H](c1ccc(cc1)O)N2CCCCC2=O |
CC(=O)Nc1cc2c(cc1C(=O)c3ccco3)OCCO2 |
CC(=O)Nc1cc(c(cc1C(=O)c2ccco2)OC)OC |