smiles stringlengths 7 778 |
|---|
COC(=O)CCc1coc(c2ccc(OC(F)F)c(OCc3ccccc3)c2)n1 |
CCC(C)C(NC(=O)C([NH3+])CCC[NH+]=C(N)N)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-] |
C[NH+]1C2CCC1CC(C([NH3+])c1cc(F)cc(F)c1)C2 |
O=c1c2cccc(Br)c2nc(Cl)n1CC(F)(F)F |
O=C(NCCNS(=O)(=O)Cc1ccccc1)Nc1ccc(C(=O)N2CCOCC2)cc1 |
Cc1ncc(C(=O)N2CCCc3ccccc32)c(N)n1 |
CCCC(=O)Nc1ccccc1c1nnn(CC(=O)Nc2ccc(C)cc2)n1 |
CC(=O)N1CCC[NH+](Cc2ccccc2)CCN(C(=O)CCCn2cccn2)Cc2cc(c3cccnc3)ccc21 |
[C-]#[N+]C([N+]#[C-])=c1ccc2cc3cc(=C(C)C#N)ccc3cc2c1 |
CC(C)Cc1ccc(CC(=O)N2CC[NH+](C)CC2)cc1 |
CCC(C)C(CO)N1C(=O)C2C(C(=O)NC)C3(CC)CCC2(O3)C1C(=O)NCn1nnc2ccccc21 |
COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)COCc3ccccc3)cc1)=NC(C)(C)C2 |
NC(=O)CCOc1ccc(NC(=O)CCCO)cc1 |
COC1OC(COC(=O)c2ccc(c3ccccc3)cc2)CC1O |
O=C(CCCCCl)Nc1c(F)cccc1F |
CCCC(=O)c1ccc(C(C)(C)O)nc1 |
CC(C)(C)C1=CC=C(OCCn2ccc3c(C(=O)N4CCC5(CC4)CNC(NC(=O)C4NC(Cl)=C(N=NN)[NH+]=C4N=NN)[NH2+]5)cccc32)CC1 |
CC1C[NH2+]C(CO)CN1c1ccc(Br)cc1 |
CN(CC1CC[NH+](C)CC1)S(=O)(=O)c1scnc1C(=O)[O-] |
N#CCC1(N2CCOCC2)CC[NH2+]CC1 |
CSCCC(NC(=O)c1n[nH]c(C(C)C)c1Br)c1nnc2ccccn12 |
CNS(=O)(=O)CC1CCCN1C1CCN(c2cc(C)nn2C)C1=O |
FC(F)(Cl)Oc1ccc(Cl)c(Cl)c1 |
Cc1sc(CC(=O)[O-])nc1C1CCCCO1 |
Cc1ccccc1OC(=O)Nc1ccc(C(C)(C)c2cccc(O)c2)cc1 |
Cc1ccc(OCCCCn2c(CC(C)(C)C)nc3ccccc32)cc1 |
Cc1cccc(C(=O)OC#N)c1C |
Cc1ccc(CCS(=O)c2ccccc2)cc1 |
CCSc1ccccc1C(=O)NC1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 |
CC([NH2+]C(C)c1ccccc1Cl)c1cccnc1 |
CC([NH2+]CCN1CCn2cnnc2C1)c1ccco1 |
CCCCN(C)c1cc(C[NH+](C)CCC(=O)[O-])ccc1F |
CNc1cc(F)c(C(N)=O)cc1[N+](=O)[O-] |
CCN1C(=O)C(C)(C(=O)Nc2cc(C)ccc2C)Sc2ccccc21 |
CCCCCCCCN1C(=O)OC2C(=CC3C4CCc5cc(O)ccc5C4CCC23C)C1c1cccc(C(N)=O)c1 |
C=CC(=O)N(C)CCCc1ccc(c2ccc(c3ccc(c4ccc(CCCCC)cc4)cc3)cc2CCC)cc1CC |
CCCCCCCCC(O)CCCCCCCCC(=O)NCc1ccccc1C[NH3+] |
CCn1c(CSC)c[nH+]c1Br |
COc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC#N |
CCCCCCCCCC(=O)N1CC(c2ccccc2)CC1=O |
COc1cc(C=c2sc3n(c2=O)C(c2ccccc2OC)C2=C(N=3)c3ccccc3CC2)ccc1OCc1cccc2ccccc12 |
Cc1noc(C)c1CC(=O)NCCc1noc(C2CC2)n1 |
Cc1ccc(S(=O)(=O)N(CCCC[NH3+])CC2CCC3C(O2)c2cc(C(F)(F)F)ccc2NC3C2C=CC=CC2)cc1 |
O=C(NCc1nc2ccccc2s1)c1ccc(Cl)nn1 |
CCCn1c(=O)c2[nH]c(c3cnn(Cc4ccccn4)c3)nc2n(CC)c1=O |
CCC([NH2+]CCN(C)C)C(O)c1ccc(F)c(C)c1 |
CN(C)c1ccc(Cl)cc1NC(=O)CS(=O)(=O)c1ccc(Cl)cc1 |
CC1CCCCN1C(=O)C(O)(c1ccccc1)c1ccccc1 |
O=C(NN=CC#Cc1ccccc1)c1cccc(F)c1 |
COc1ccccc1CN(Cc1cccs1)C(=O)c1cccc(OCc2cccnc2)c1 |
C1=CC(C2NC(c3ccccc3)NC(c3ccc(n4c5ccccc5c5c6c7ccccc7sc6c6ccccc6c54)cc3)[NH2+]2)=CCC1 |
CCNS(=O)(=O)c1ccc(C)c(C(=O)NCc2ccc(n3ccnc3C)c(F)c2)c1 |
COCCCCC(O)(c1ccccc1c1ccccc1Cl)C1CCCN(C(=O)N2CC([NH3+])C(O)C2)C1 |
CCOC(=O)c1c2cc(OCc3ccc(Br)cc3)ccc2oc1c1ccccc1 |
COc1ccc(C(=O)C2CC[NH+](C(C)C(=O)Nc3ccccc3OC)CC2)cc1 |
CCOC(=O)N(C)C1(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)C[NH2+]CC1c1ccc(Cl)cc1 |
O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(c2c[nH+]c3n2CCC3)cc1 |
CCCCOC(=O)C=CC(=O)OCC1CCCCC1Cl |
CN(C)C(=O)Cn1ccc2cc(NC(=O)NCc3cccc(C(F)(F)F)c3)ccc21 |
O=C(c1cccc(F)c1F)N1CCn2c(nnc2C(F)(F)F)C1 |
COCC([NH2+]CC1CCC(C)C1)C(C)C |
C=CCc1c(O)c(C(C)C=C)cc2c(C)c(C)c(=O)[nH]c12 |
CNS(=O)(=O)c1c(C)cc(B(O)O)cc1C |
NC(=O)C1C2C=CC(C2)C1Nc1nc(Cc2ccc3c(c2)OCC(=O)N3)nc2c1N=CC2 |
CCCCCC(=NC(C)C)C(CCCC)OCC |
COC(=O)N1C=CCn2cccc21 |
CCn1c(C[NH+]2CCC3(CC2)CNC(=O)C3)nc2c(N3CCOCC3)nc(c3c(F)ccc4[nH]ccc43)nc21 |
CC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nn2C(C)C)CC1 |
CC(NC(=O)c1cc2ccccc2o1)c1cccc(C(F)(F)F)c1 |
Cc1cccc(C2CC([NH2+]CC3(C)CCCC3)C2)c1 |
N#CC1CCCN1C(=O)C[NH2+]C1CCC(Cn2cc([N+](=O)[O-])cn2)C1 |
Cc1nnc(CNC(=O)CCCn2cnc3ccccc3c2=O)o1 |
FC(F)c1n[nH]c2c1C[NH2+]CC2 |
CC(O)(O)C(Cl)(Cl)c1ncc2[nH]cnc2n1 |
CC(C)n1cc(C(=O)c2cccc(NC(=O)Nc3ccccc3)c2Cl)c2c(N)ncnc21 |
CN(CC(C)(N)C#N)C12CC3CC(CC(C3)C1)C2 |
CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(OCC)cc3[N+](=O)[O-])nc21 |
CCc1ccc(C[NH+](CC(O)COc2ccccc2F)CC2CCCO2)cc1 |
CCOc1nc2ccc(Br)cc2cc1C#N |
Cn1c(=O)c2c(ncn2CC(O)CON=C2COC3C(O[N+](=O)[O-])COC23)n(C)c1=O |
O=C([O-])CCc1ccccc1OCCOc1ccc2ccccc2c1 |
CC(c1ccc(F)c(F)c1)[NH+](C)CC(=O)NCCc1ccc(OC(F)F)cc1 |
Nc1ccc(F)c(NC(=O)COCC2CCOCC2)c1 |
CCc1cc(c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)s2)c(C)[nH]c1=O |
CCC([NH3+])c1ccc(Sc2nnc3n2CCCCC3)cc1 |
COCC(C)N(C)c1ccc(S(=O)(=O)N(C)C)cc1N |
CCNC(=[NH+]CCCn1cc(C)cn1)N1CCOC(c2cnn(C)c2)C1 |
Cc1nc(=O)[nH]c(C)c1CC(=O)N(C)C(C)CO |
COC(=O)c1ccc(C2CC[NH+](C3CC3)CC2)cc1 |
CCN(CCOc1ccccc1N)c1ccccc1F |
CNc1cc(OCC2CCCC2)nc(C(C)C)n1 |
O=C(Nc1ccccc1)c1cccc(F)c1[Se]Cc1ccccc1 |
CCOc1ccc(NC(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)cc1OCC |
COc1ccc(C)cc1C(O)c1c(Cl)cnn1C(C)C |
COc1ccccc1c1noc(C2CN(C(=O)CSc3nc4ccccc4s3)C2)n1 |
CCCNC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NCC(=O)Nc3cccc(C(=O)NCc4ccc(F)cc4)c3C)CC2)c1 |
CCCc1nc(Cl)c(C)c(N(CC)CC(=O)N(C)C)n1 |
CCc1cccc(n2c(=C(C#N)C#N)sc(=Cc3ccc(F)c(F)c3)c2=O)c1 |
CC1(C)CCC(C[NH3+])C(c2cccc3ccncc23)C1 |
CCCC(CCC)CO[Si](N)(OCC)OCC |
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