smiles
stringlengths 3
3.54k
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CCCCCc1c(-c2ccc(-c3ccccc3)cc2)c(C(N)=O)c(C)n1CCc1cccs1 |
CC1CC1([NH3+])c1cccc(F)c1 |
O=C(NCC(=O)N1CC[NH+](Cc2ccccc2)CC1)c1cn(-c2ccccc2)nc1-c1cccnc1 |
Cc1nc(C(=O)Nc2ccc(C#N)cc2)cc(N2CCCC(C)C2)n1 |
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NC(C(=O)Nc3cc(C(=O)NC4CCCC4)ccc3Cl)C(C)C)CC2)cccc1C(=O)N1CCOCC1 |
Oc1cc2c3c(ccc2c2ccc4c(c12)OCO4)OCO3 |
CCC(Nc1ccc(Cl)nc1)c1ccc2c(c1)CCO2 |
C1=CSC=C2Cc3ccccc3N2C1 |
COC[Se]c1c(C(=O)NC(C)C)cc(C(C)(C)C)cc1C(=O)NC(C)C |
Nc1nc2c(-c3ccc(S(=O)(=O)NCC4([NH3+])CC4)c(S(N)(=O)=O)c3-c3nn[n-]n3)cccc2s1 |
COC(=O)c1ccc(NC(=O)Cc2cc(OC)ccc2OC)cc1 |
O=C(CCCCCCC(=O)NN=Cc1ccc(O)c(O)c1)NN=Cc1ccc(O)c(O)c1 |
CC(C)(C)OC(=O)NCCC([NH3+])C1CCCCC1 |
O=C([O-])CSCCNC(=O)C1CCCC1 |
C1CCC2(C1)CCC(C[NH2+]CCN1CCOCC1)O2 |
CCCC(CCC)n1c(CC)nc2c1C(=O)N(C)CN2c1c(C)cc(C)cc1C |
CCN(CC)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 |
CC1(C)C2CCC1(C)C(Oc1c(N)cncc1Br)C2 |
CCC(=CC[NH2+]C1CCc2ccccc21)C(=O)OC |
CC[NH2+]Cc1cc(C[NH+](CCOC)C(C)CC)oc1C |
Cc1cc(C2CC[NH2+]C2)c2c(c1Nc1ccccc1)C1(OC2=O)c2ccccc2Oc2ccccc21 |
C[NH2+]C(CCC(=O)OC)c1ccc(OC)c(C)c1 |
CSCC(=O)N1CCCN(C(=O)C2CCC[NH+](C)C2)CC1 |
COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(NC(=O)C2CC2)cn1 |
CN(c1ccc(F)c(Cl)c1)C1CCCC1 |
Cc1cc(C)c(CC2=CC(O)CC(C)(C)C2)c(C)c1 |
COc1cc(C=C2SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OC(=O)c1ccc(F)cc1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCC1c1ccco1 |
CC(NC(=O)CCc1ccc(-c2ccccc2)o1)c1ccc2ccccc2c1 |
Cc1ccc(NC(=O)C[NH+]2CCC(C[NH+](C)Cc3ccccc3)CC2)c(Cl)c1 |
CC(C)(C)c1cc(N(CCO)CCO)cc(C(C)(C)C)c1 |
[NH3+]CC1(c2ccc(C(F)(F)C3CC3)cc2)CC1 |
CCc1ccc(Cc2[nH]nc3nnccc23)c(F)c1Oc1cc(C#N)cc(C#N)c1 |
CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCn4ccnc4C3)s2)CC1 |
Cc1cccc(C#N)c1N1CCCC2CCCCC21 |
O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)Nc1c(F)cccc1F |
CCCNc1nc(-c2cscn2)nc(C2CCCC2)c1I |
N#Cc1cc(F)cc(COCc2ccco2)c1 |
C=C(C)COc1c(N)cc(C=O)cc1OCC |
CCOC(=O)c1[nH]c(C)c(C(=O)CN(CC)C(=O)c2ccc3ccccc3c2)c1C |
CN(C)c1cc(CNC(=O)C2CC(O)C[NH2+]2)c2ccccc2n1 |
C[NH+](C)CCCNC(=S)Nc1cccc(-c2nc3ccccc3s2)c1 |
CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(=O)N2c3ccc(F)cc3CCC2C)n1 |
CNC(=O)c1ccc(NC(=O)COC(=O)C2CCCN2S(=O)(=O)c2ccc(C)cc2)cc1 |
CCC(C)(C)C1CCC(O)C(n2ccc(C)n2)C1 |
CCS(=O)(=O)N1CCC2(CC1)CC(Cc1ccc(F)cc1)CCO2 |
O=C(CCNC(=O)N1CC[NH+](C2CCC2)CC1)N1CCCCC1 |
CC(C)C[NH+]1CCC([NH2+]CCCC2CCCCC2O)CC1 |
CC(c1ccccc1)N(C)C(=O)COC(=O)Cc1ccccc1[N+](=O)[O-] |
O=C(C1CCc2cn[nH]c2C1)N1CCCC(c2n[nH]c(C3CC3)n2)C1 |
CC(Sc1nnc(-c2ccccc2F)n1N)C(=O)N(C(C)C)C(C)C |
Cc1ccc(Br)c(C(=O)N(C)C2CCOC2)c1 |
COc1cccc(C(=O)Nc2cccc(NC(=O)C3CC[NH+](CC(=O)Nc4cc(C(=O)N5CCOCC5)ccc4Cl)CC3)c2)c1 |
CC(C)(C)C1CCCC([NH2+]CC2CCOC2)CC1 |
CC1CC[NH+](Cc2csc(NC(=O)C3CCC(=O)C(C)C3(C)C)n2)CC1 |
COc1ccc(N(C(C)C2CC2)S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 |
Fc1ccc(CC[NH+]2CCC[NH2+]CCC2)cc1 |
O=C(NCc1ccc(N2CCOCC2)cc1)C1CCCN1C(=O)c1ccc2ccccc2c1O |
CCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O |
COc1ccccc1N=Cc1c([O-])n(Cc2ccc(F)cc2)c(=O)[nH]c1=O |
CCc1ccc(C2CCCN2C(=O)NCc2ccc(C)nc2)o1 |
CC[NH+](CC)CCC[NH2+]Cc1ccc(OCC(N)=O)cc1 |
COc1cc(-n2cccc2)c(Cl)cc1C(=O)NC(C)C1CCCO1 |
O=C(Nc1ccc(Cl)cc1)c1ccc(N2CCc3ccccc3C2)nc1 |
CCNC(=[NH+]CCCNC(=O)c1cccc(O)c1)N1CCC(COC)C1 |
O=C(Nc1ccn(C2CC(O)C(COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)n1)c1ccccc1 |
N#Cc1cccc(-c2ccc3sc4ccc5c6cc(C7=CCCC=C7)ccc6sc5c4c3c2)c1-n1c2ccccc2c2ccccc21 |
O=C(Cn1cnc(-c2ccc(C(F)(F)F)cc2)cc1=O)Nc1ccc2c(c1)OCCO2 |
COc1ccc(-n2c(C)nc3ccc(NC(=O)c4sc(-c5ccccc5)nc4C)cc3c2=O)cc1 |
C#CCNC(=O)c1ccccc1NC(=O)Cc1csc(N2CCCC2=O)n1 |
Cc1cc(-c2cccc(C(=O)NCc3ccon3)c2)nc(N2CCOCC2)n1 |
CCCCC(CC)Cc1cc(C=O)sc1Br |
Cc1cn(C)c(CC(=O)[O-])c1C |
CC1CC([NH3+])CCN1C(=O)c1cccs1 |
O=C(F)Cc1cccc2c1Cc1ccccc1-2 |
O=C(C=CC(=O)OC(COCC(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)F)OC(COCC(F)(F)C(F)(F)F)COCC(F)(F)C(F)(F)F |
Cc1ccccc1NC(=S)Nc1cccc(Cl)c1Cl |
COc1ccc(NC2=[NH+]C(N)(n3ccc4ccccc43)NC(=[NH+]C3CCCCCC3)N2)cc1F |
Cc1ccc(C(C)NC(=O)C(C)N(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)c(C)c1 |
CCC(O)C1CCC2=Cc3c(cc(C)oc3=O)OC2C1 |
CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCCC4)c3)n2-c2ccccc2)cc1 |
OC1(C#Cc2ccccc2)C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 |
O=C(Cn1cc([N+](=O)[O-])ccc1=O)Nc1cccc(COCC(F)(F)C(F)F)c1 |
Cc1cc(C)n(CCNC(=O)c2cccnc2OC2CCOC2)n1 |
CNC(=O)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1O |
COc1cc(O)c(-c2coc3c(ccc4oc(C(C)C)cc43)c2=O)cc1OC |
CC(=O)Nc1cccc(Nc2ccc(C(=O)NCc3ccc(C)cc3)nc2)c1 |
CC[NH+](CC(=O)NCc1ccc(F)cc1)C1CCN(C)C1=O |
CC[NH+]1CCCC1CNC(=O)C1CC(COc2ccc3c(c2)CCC3)C[NH+](Cc2ccncc2)C1 |
O=C(CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl)Nc1c(Cl)cccc1Cl |
CCC[NH2+]C(COC(C)C)c1ccc(Cl)c(Cl)c1 |
Cc1ccc(C2COCC[NH+]2Cc2cccc(C(=O)[O-])c2)o1 |
CCn1c(=O)oc2cc(S(=O)(=O)NCC(C)[NH+](CC)CC)ccc21 |
COc1[nH]ccc(=S)c1Cl |
CCC(CCCc1cccc(F)c1F)[NH2+]C |
COCCNC(=O)C1CN(C(=O)Nc2ccc(C(=O)OC)cc2)CCN1S(=O)(=O)c1ccc(C#N)cc1 |
OCCn1nnnc1SCc1ccccc1F |
CCC(C)c1cn(C(=O)c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-n2cnnn2)cc1 |
CCc1cc2c(N3CCN(C(=O)c4cccc(-c5cccc(F)c5)c4)CC3)nc(OCC(O)CO)nc2s1 |
O=C(NNC(=O)c1cncn1-c1ccc(F)cc1)c1ccccc1 |