smiles stringlengths 7 778 |
|---|
Nc1cnn(CC(=O)N2CCCCC2)c(=O)c1 |
C=CC(C)(C)OC(=O)C1C(C(O)c2ccccc2)=CSC2N1C(=O)C2(NC(C)=O)OC |
CCC1(C)CC(C(=O)OC)Cc2ccccc21 |
COc1ccc(Cn2cc(C#N)nn2)cc1 |
CC1CCN(c2cccc3ncccc23)CCC(C)[NH2+]1 |
CCC1COCCN1c1nc2sccn2c1C=O |
NC(=O)C1CC[NH+](CCOc2cccc(N)c2)C1 |
Cn1nc(C2CCCO2)cc1NC(=O)C1CCCSC1 |
CC1(C)CCC(=O)N(Cc2cccnc2C#N)CC1 |
CC(C)n1cc(C[NH+]2CCOCC2)c2ccc(F)cc21 |
CC(C)Oc1ccc(C(=O)[O-])cc1NC(=O)CNC(=O)NC1CCCCC1 |
CCCCSC1(c2ccc(c3ccccc3)cc2)CC(C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2C=C(F)F)N(C(=O)C(N(C(=O)[O-])C(C)(C)C)C(C)(C)C)C1 |
Cc1cc(C(F)F)cnc1C(=O)Nc1ccc(F)c(C2(C)[NH+]=C(N)C(F)(F)OC2C)c1 |
CC(CO)C(C)[NH2+]C1(CN)CCSCC1 |
O=S(=O)(c1ccccc1)C1COCCC1O |
COc1cccc(c2ccc(C(=O)N(C)Cc3c(C)nn(C(C)C)c3C)o2)c1 |
Brc1ccccc1C[NH2+]CC1CSCCS1 |
CNc1cc(C(=O)N(C)CCSC)[nH+]c2ccccc12 |
Cc1ccc(Oc2ccc(NC(=O)c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)cc2)cc1 |
CC=CCC[NH2+]C(C)c1ccc(OC)cc1O |
CC(OC(=O)c1ccc[nH]1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 |
C=CC(O)CCOCc1ccc(OC)cc1 |
COc1ccc(C(=O)Nc2ccccc2SCc2ccsc2)c(F)c1 |
Cc1ccccc1n1c(=O)n(C2CCCCC2)c(=O)c2c1ncn2C(C)c1ccccc1 |
CNC(=O)c1ccc(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccccc3C(=O)Nc3c(F)cccc3F)CC2)c(C)c1 |
CC1N=C(NS(=O)(=O)OCC(Cl)(Cl)Cl)NC1(C)C |
Cn1ncc2c1C(COCC1CC1)[NH+](Cc1nccs1)CC2 |
Cn1c(C[NH+]2CC3C(COc4cc(F)ccc4F)C3C2)nc2ccccc21 |
CCCCCCCCC[Si](C)(C)CCC(=O)NCC(c1ccccc1)c1ccc(C)cc1 |
CC1CCN(S(=O)(=O)c2ccc(F)c(C(N)=S)c2)C1 |
NC(=S)c1ccc(C=Nc2ccc(Cl)cc2)cc1 |
O=C(N1CCCC1)C1(O)CCCN(c2cc(N3CCSCC3)ncn2)C1 |
Cc1ccc(F)c(COC2C[NH2+]C2)c1 |
CC(CCl)C(=O)N1CC(=O)NC(=O)C1 |
Cc1ccccc1OCCC(=O)NCCc1cccs1 |
COc1cc(Cl)c(C)cc1NC1=C(Cl)C(=O)N(c2ccc(Cl)c(Cl)c2)C1=O |
CCC1C[NH+]2CCc3cc(CO)c(CO)cc3C2CC1CC1c2cc(OC)c(OC)cc2CCN1S(C)(=O)=O |
COCCn1c(=NC(=O)c2ccc(C#N)cc2)sc2cc(F)cc(F)c21 |
CC1CCN(S(=O)(=O)Nc2cccc(C(C)[NH3+])c2)CC1 |
CCCCC(c1cc(F)c(c2ccc(OC)cc2)c(F)c1)C(F)c1ccc2ccccc2c1 |
CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(N3CCCC3)nc2)ccc1Cl |
CC(CO)Nc1nccc(OC(C)C)n1 |
COc1ccc(C2C(c3ccc(OC)c(Br)c3)=C(O)C(=O)N2c2ccc(NC(C)=O)cc2)cc1O |
COc1cc(OC)c2c(c1)N(C(C)=O)CC(C#N)C2 |
COc1cc(C)nc(NC(=O)c2csc(Br)c2)n1 |
Cc1cc(C)n(Cc2ccc(NS(=O)(=O)c3ccc(C)c(C)c3)cc2)n1 |
CC(C)S(=O)(=O)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O |
C[NH+]=C(NCC(C)Cn1cccn1)N(C)Cc1ccc(SC)cc1 |
Cc1nc2ccccc2n1CCCNC(=O)c1ccn(C)c(=O)c1 |
O=Cc1cccc2nc(C3CCCOC3)nn12 |
Cc1cn2cc(NC(=O)N3CC(CO)OC(C)(C)C3)ccc2[nH+]1 |
CCCC(C)(C)COC(=O)N(N)CC(C)O |
[NH3+]Cc1cccc(c2cc(CNC(=O)c3cccc(CC4CC[NH2+]CC4)c3)ccc2F)c1 |
CCCCCOc1ccc(C2[NH2+]C(C(=O)[O-])CS2)cc1 |
CC(C)CC([NH2+]Cc1cccc(O)c1Cl)c1cccnc1 |
C[NH+]=C(NCC12CC3CC(CC(C3)C1)C2)NC(C)CCS(C)(=O)=O |
C=CC(=C)[Si](C)(C)O[Si](C)(C)CCCOc1ccc(C(=O)Oc2ccc(OC)cc2)cc1 |
CC(C)C(O)C[NH2+]Cc1ccc(O)c(O)c1O |
c1ccc(c2nc(c3cccc(c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc(c3cccc(c4ccc5c6ccc(c7ccc8c9cc(c%10cccc(c%11cc(c%12cccc(c%13ccc%14c%15ccccc%15c%15ccccc%15c%14c%13)c%12)ncn%11)c%10)ccc9c9ccccc9c8c7)cc6c6ccccc6c5c4)c3)n2)cc1 |
Cc1cccc2c1NC(C)(C)c1ssc(=Nc3ccc(OCc4ccc(Cl)cc4)cc3)c1-2 |
OCC12CC1CN(c1ncns1)C2 |
c1ccc(N2c3ccc(N4c5ccc(N6c7ccccc7Sc7ccccc76)cc5Sc5cc(N6c7ccccc7Sc7ccccc76)ccc54)cc3Sc3cc(N4c5ccc(N6c7ccccc7Sc7ccccc76)cc5Sc5cc(N6c7ccccc7Sc7ccccc76)ccc54)ccc32)cc1 |
Cn1c(Nc2ccc(Br)cc2OC(F)(F)F)nc2cc(Oc3ccnc(C=O)c3)ccc21 |
C=C(c1ccc2c(c1)n(CC)c(CNC(=O)c1nc(Cl)cnc1N)[n+]2CC)N(C)CCNC |
CN(C)S(=O)(=O)Nc1cnn(CC(=O)[O-])c1 |
CC1CC(O)(c2cc3cc(F)ccc3o2)C1 |
O=C(NCCc1ccccc1)c1csc(C[NH+]2CCOCC2)n1 |
CCOc1cc(N)cc(N(CC)C(C)COC)c1 |
CCCCCCNC(=O)CSc1cccc(OC)c1 |
C=CC(O)c1ccc2c(Cl)ccc(OC)c2n1 |
CCOC(=O)C1CCCN(C(=O)c2cccnc2Cl)C1 |
COC1(OC)C[NH+](CC2(C(=O)[O-])CCCCCC2)C1 |
CC1(O)CCCN(c2ccccc2O)CC1 |
O=C(Nc1ccc(Nc2ccc(NC(=O)C3CC3)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1 |
O=C1CNC(=S)N1c1ccc(Oc2ccccc2)cc1 |
Cc1cccc(NC(=S)NC2CCS(=O)(=O)C2)c1 |
CCCC1NC(=O)CCN(C(C)CSCC)C1=O |
CC(C)CC1CC=C(c2nc(c3ccc4c(cnn4CCC(O)=C4CC4)c3)no2)C=C1Cl |
CCC(Nc1nccc(=O)[nH]1)Oc1ccccc1 |
CCOC(=O)c1cc(C=O)cc([O-])c1C#N |
CCCCCCC(=O)NCCCI |
Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1 |
c1cc2[nH]ncc2c(c2c(c3ccncc3)nn3c(C4CC5CCC(C4)[NH2+]5)ccnc23)c1 |
COSN1CC[NH+](C(C=N)=C(OCC2(C)CC2)C(=O)N(C)c2cccc(Cl)c2)CC1 |
COc1ccccc1NC1(C[NH3+])CCC(C)(C)CC1C |
COc1cc(C[NH2+]C2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1OC(C)C |
Cc1nc(N2CCCCC2)sc1N |
COc1ccc(Br)c(COc2ccccc2C[NH3+])c1 |
O=C(NCC1CC[NH+](C2CCCC2)CC1)c1ccc([N+](=O)[O-])o1 |
CCC1(CC)NC(=O)N(CC(=O)NCc2ccc(c3ccc(Cl)cc3)o2)C1=O |
Cc1nn(C)c2c1nc(CCl)n2c1cc(Br)c(F)cc1F |
O=C([O-])CCC1COC(=O)N1c1ccccc1F |
O=C1c2ccccc2C2C=CCC(c3ccccc3)N12 |
CC1(NC(=O)c2coc(C3CCOCC3)n2)Cc2ccccc2C1 |
COC(=O)c1c(C#N)ncc(C(F)F)c1Cl |
CC1CC[NH2+]CC1CNS(=O)(=O)N1CCCC1 |
CCCCCCCCC=CCCCCCCCC(=O)OCC#CI |
C=C(C[NH2+]CC)COc1cccc(Cl)c1F |
CCCCCCCCCCCCCCCC(=O)OCC(CO[P+]([O-])(OCCON=Cc1ncc[nH]1)OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCC |
CC(Oc1ccc(Cl)cc1)C(=O)NC(c1ccccc1)c1cccs1 |
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